LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 0 0) to (4.93699 2.85037 134.985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58265 5.70075 6.98196 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.19947 -388.19947 3145.5494 169.68978 169.68978 9097.2687 -388.19947 0 100 -389.16333 -389.16333 -59.499801 -56.68404 -56.684276 -65.131086 -389.16333 0 200 -389.20486 -389.20486 412.56259 275.90155 452.98437 508.80183 -389.20486 0 300 -389.20542 -389.20542 6.4382689 16.703496 3.218111 -0.60680075 -389.20542 0 400 -389.20579 -389.20579 5.2368014 12.464438 11.728724 -8.4827584 -389.20579 0 500 -389.20598 -389.20598 12.288979 8.741373 22.743859 5.3817045 -389.20598 0 600 -389.20607 -389.20607 -0.51103084 -0.92082805 -3.1017965 2.4895321 -389.20607 0 700 -389.20616 -389.20616 -0.81634007 -0.7193422 -0.68408888 -1.0455891 -389.20616 0 800 -389.20616 -389.20616 0.73333184 1.1319885 0.22327777 0.84472929 -389.20616 0 900 -389.20616 -389.20616 0.15260157 0.12583986 0.19858393 0.13338092 -389.20616 0 1000 -389.20616 -389.20616 0.13911884 0.13491782 0.15115443 0.13128427 -389.20616 0 1100 -389.20616 -389.20616 -0.0016141629 0.0059553364 -0.00884441 -0.001953415 -389.20616 0 1200 -389.20616 -389.20616 -4.117015e-05 0.00040462348 -0.0012259605 0.0006978266 -389.20616 0 1300 -389.20616 -389.20616 -1.7807551e-06 3.6153967e-05 -4.0429871e-06 -3.7453246e-05 -389.20616 0 1400 -389.20616 -389.20616 -6.1965025e-08 2.9438099e-07 -1.0120337e-06 5.3175766e-07 -389.20616 0 1500 -389.20616 -389.20616 -2.4397638e-07 -3.2521993e-07 -2.176928e-07 -1.8901642e-07 -389.20616 0 1600 -389.20616 -389.20616 -9.7963115e-10 -4.6510951e-10 -8.8573679e-10 -1.5880472e-09 -389.20616 0 1700 -389.20616 -389.20616 7.8998337e-10 1.5790917e-09 -2.1920697e-09 2.9829281e-09 -389.20616 0 1751 -389.20616 -389.20616 -1.0299368e-09 1.4500836e-09 -3.6771686e-10 -4.1721773e-09 -389.20616 0 Loop time of 1.38874 on 1 procs for 1751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.199470773 -389.206159794 -389.206159794 Force two-norm initial, final = 11.7474 5.44177e-12 Force max component initial, final = 10.7857 4.94086e-12 Final line search alpha, max atom move = 1 4.94086e-12 Iterations, force evaluations = 1751 3501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 72.65 Neigh | 0.18152 | 0.18152 | 0.18152 | 0.0 | 13.07 Comm | 0.055387 | 0.055387 | 0.055387 | 0.0 | 3.99 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1426 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 468 Dangerous builds = 304 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751 -388.94168 -388.94168 -1564.9806 -1327.1229 -1283.423 -2084.3958 -388.94168 0 1800 -389.49863 -389.49863 -149.07005 -92.255497 -79.303504 -275.65115 -389.49863 0 1900 -389.54209 -389.54209 105.5604 32.026435 -58.845094 343.49986 -389.54209 0 2000 -389.5592 -389.5592 154.7871 171.21877 23.682568 269.45997 -389.5592 0 2100 -389.57021 -389.57021 81.357708 130.34048 143.72597 -29.99333 -389.57021 0 2200 -389.5802 -389.5802 25.183217 98.279768 4.86735 -27.597468 -389.5802 0 2300 -389.58174 -389.58174 28.780361 19.726949 -10.462163 77.076295 -389.58174 0 2400 -389.58225 -389.58225 8.3415259 17.167034 13.4717 -5.6141566 -389.58225 0 2500 -389.5824 -389.5824 -3.3166258 -6.603815 -10.097591 6.7515283 -389.5824 0 2600 -389.58249 -389.58249 3.4095781 0.73824432 3.9064443 5.5840458 -389.58249 0 2700 -389.5825 -389.5825 1.7126133 1.9043558 3.9679114 -0.7344272 -389.5825 0 2800 -389.5825 -389.5825 3.0186068 0.5799686 7.5272642 0.94858772 -389.5825 0 2900 -389.58251 -389.58251 1.2196205 1.2124066 1.1980721 1.2483828 -389.58251 0 3000 -389.58251 -389.58251 -0.0223458 -0.28485627 0.36130694 -0.14348807 -389.58251 0 3100 -389.58251 -389.58251 -0.0051275906 -0.0044472801 -0.0018055379 -0.0091299537 -389.58251 0 3200 -389.58251 -389.58251 -9.9969517e-05 -0.0004926815 0.00013123083 6.1542123e-05 -389.58251 0 3281 -389.58251 -389.58251 0.0087963836 0.010357231 0.0081585844 0.0078733356 -389.58251 0 Loop time of 1.2808 on 1 procs for 1530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941676157 -389.582513498 -389.582513498 Force two-norm initial, final = 3.45654 1.82668e-05 Force max component initial, final = 2.48586 1.22853e-05 Final line search alpha, max atom move = 1 1.22853e-05 Iterations, force evaluations = 1530 3058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88665 | 0.88665 | 0.88665 | 0.0 | 69.23 Neigh | 0.22242 | 0.22242 | 0.22242 | 0.0 | 17.37 Comm | 0.052364 | 0.052364 | 0.052364 | 0.0 | 4.09 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1191 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 601 Dangerous builds = 366 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3281 -389.58251 -389.58251 0.0087963836 0.010357231 0.0081585845 0.0078733357 -389.58251 0 3300 -389.58251 -389.58251 5.2487036e-05 0.00018799443 -8.5693746e-05 5.5160427e-05 -389.58251 0 3400 -389.58251 -389.58251 -3.7393685e-07 -1.3201427e-07 -4.8041634e-07 -5.0937993e-07 -389.58251 0 3500 -389.58251 -389.58251 -6.7145556e-09 -7.6770938e-09 -4.3658706e-09 -8.1007022e-09 -389.58251 0 3600 -389.58251 -389.58251 -1.6219937e-09 -6.6190817e-09 -2.1103535e-09 3.863454e-09 -389.58251 0 3700 -389.58251 -389.58251 -4.3914415e-09 -3.0262581e-09 -6.5849009e-09 -3.5631656e-09 -389.58251 0 3790 -389.58251 -389.58251 -6.3631975e-10 -2.1943499e-09 -1.1247404e-09 1.410131e-09 -389.58251 0 Loop time of 0.32664 on 1 procs for 509 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.582513498 -389.582513498 -389.582513498 Force two-norm initial, final = 1.82333e-05 3.48103e-12 Force max component initial, final = 1.22869e-05 2.60319e-12 Final line search alpha, max atom move = 1 2.60319e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27478 | 0.27478 | 0.27478 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 3.56 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.15 Other | | 0.03964 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3790 -389.57427 -389.57427 -25.902085 -106.3408 35.664647 -7.0301056 -389.57427 0 3800 -389.57428 -389.57428 0.90337705 0.39346965 2.9678389 -0.65117742 -389.57428 0 3900 -389.57428 -389.57428 0.14116837 -0.12986734 0.069822829 0.48354961 -389.57428 0 3970 -389.57428 -389.57428 -0.043466422 -0.034695682 -0.07993831 -0.015765275 -389.57428 0 Loop time of 0.122967 on 1 procs for 180 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574268576 -389.574282159 -389.574282159 Force two-norm initial, final = 0.133439 0.00010647 Force max component initial, final = 0.126153 9.48198e-05 Final line search alpha, max atom move = 1 9.48198e-05 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10261 | 0.10261 | 0.10261 | 0.0 | 83.44 Neigh | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 1.02 Comm | 0.0043349 | 0.0043349 | 0.0043349 | 0.0 | 3.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.03 Modify | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.15 Other | | 0.01457 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3970 -389.55336 -389.55336 -57.612623 -196.98414 11.756999 12.38927 -389.55336 0 4000 -389.55339 -389.55339 -0.368443 -0.057311365 -0.20017707 -0.84784055 -389.55339 0 4100 -389.55339 -389.55339 -0.16563419 -0.072051669 -0.25031716 -0.17453373 -389.55339 0 4109 -389.55339 -389.55339 0.0092977902 0.01336272 0.0020906679 0.012439983 -389.55339 0 Loop time of 0.0931699 on 1 procs for 139 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.553355959 -389.553388135 -389.553388135 Force two-norm initial, final = 0.234585 5.00367e-05 Force max component initial, final = 0.233677 1.58546e-05 Final line search alpha, max atom move = 1 1.58546e-05 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077133 | 0.077133 | 0.077133 | 0.0 | 82.79 Neigh | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 1.56 Comm | 0.0033591 | 0.0033591 | 0.0033591 | 0.0 | 3.61 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.04 Modify | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.17 Other | | 0.01103 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4109 -389.52531 -389.52531 -70.334895 -228.52771 -6.4892934 24.01232 -389.52531 0 4200 -389.52536 -389.52536 -0.15285197 -0.81189548 0.59301348 -0.2396739 -389.52536 0 4300 -389.52536 -389.52536 -0.12492387 -0.39382774 0.0096533246 0.0094028097 -389.52536 0 4400 -389.52536 -389.52536 -0.056943733 -0.084942752 0.033547814 -0.11943626 -389.52536 0 4500 -389.52536 -389.52536 -0.00034613805 -0.00019423253 -0.0002976413 -0.00054654033 -389.52536 0 4600 -389.52536 -389.52536 -5.4918781e-06 -2.558535e-05 -6.7626403e-06 1.5872356e-05 -389.52536 0 4700 -389.52536 -389.52536 -1.555006e-08 -1.6005e-09 -1.0998673e-10 -4.4939694e-08 -389.52536 0 4747 -389.52536 -389.52536 2.8448083e-08 3.647674e-08 2.7704077e-08 2.116343e-08 -389.52536 0 Loop time of 0.390587 on 1 procs for 638 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525311644 -389.525356995 -389.525356995 Force two-norm initial, final = 0.272828 5.9959e-11 Force max component initial, final = 0.271075 4.32758e-11 Final line search alpha, max atom move = 1 4.32758e-11 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32947 | 0.32947 | 0.32947 | 0.0 | 84.35 Neigh | 0.0017233 | 0.0017233 | 0.0017233 | 0.0 | 0.44 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 3.50 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.15 Other | | 0.04504 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4747 -389.49451 -389.49451 -36.861931 -176.31696 -12.097175 77.828342 -389.49451 0 4800 -389.49459 -389.49459 -0.016234297 1.0713812 -1.0676086 -0.052475519 -389.49459 0 4900 -389.4946 -389.4946 0.039231616 0.040563663 0.042168678 0.034962506 -389.4946 0 5000 -389.4946 -389.4946 -0.0012562473 -0.002326456 0.0022031507 -0.0036454367 -389.4946 0 5075 -389.4946 -389.4946 -8.6674534e-06 -9.7159063e-05 0.00011856357 -4.7406865e-05 -389.4946 0 Loop time of 0.211913 on 1 procs for 328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494511343 -389.494595308 -389.494595308 Force two-norm initial, final = 0.230427 2.26265e-07 Force max component initial, final = 0.209123 1.40614e-07 Final line search alpha, max atom move = 1 1.40614e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17524 | 0.17524 | 0.17524 | 0.0 | 82.69 Neigh | 0.0041275 | 0.0041275 | 0.0041275 | 0.0 | 1.95 Comm | 0.007601 | 0.007601 | 0.007601 | 0.0 | 3.59 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.15 Other | | 0.02456 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5075 -389.46499 -389.46499 -6.4369814 -98.143203 -26.743994 105.57625 -389.46499 0 5100 -389.46508 -389.46508 0.46377883 -1.3747716 1.092603 1.6735051 -389.46508 0 5200 -389.46509 -389.46509 -1.3779876 -0.16757036 -2.0747147 -1.8916778 -389.46509 0 5300 -389.46509 -389.46509 -0.68255238 -1.394754 -1.1200344 0.46713128 -389.46509 0 5400 -389.46509 -389.46509 -0.35237239 -0.558172 -0.54933524 0.050390078 -389.46509 0 5500 -389.46509 -389.46509 0.036416355 0.033552269 0.037865278 0.03783152 -389.46509 0 5572 -389.46509 -389.46509 0.035458441 -0.01406836 0.081814728 0.038628955 -389.46509 0 Loop time of 0.33093 on 1 procs for 497 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464992982 -389.465093854 -389.465093854 Force two-norm initial, final = 0.176296 0.000110311 Force max component initial, final = 0.125213 9.70362e-05 Final line search alpha, max atom move = 1 9.70362e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27276 | 0.27276 | 0.27276 | 0.0 | 82.42 Neigh | 0.0074716 | 0.0074716 | 0.0074716 | 0.0 | 2.26 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 3.58 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.15 Other | | 0.03824 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 5572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5572 -389.44058 -389.44058 27.10785 -6.7845367 -34.122587 122.23067 -389.44058 0 5600 -389.44068 -389.44068 -6.7865143 -21.77337 -8.7098143 10.123641 -389.44068 0 5700 -389.44069 -389.44069 0.43227098 0.63101052 1.9416901 -1.2758876 -389.44069 0 5800 -389.44069 -389.44069 0.36280878 1.1405565 -0.16655747 0.11442733 -389.44069 0 5900 -389.44069 -389.44069 0.11756223 -0.034636055 0.51841722 -0.13109447 -389.44069 0 6000 -389.44069 -389.44069 -0.011064529 -0.0092279459 -0.021913434 -0.0020522084 -389.44069 0 6100 -389.44069 -389.44069 -2.1381964e-06 -7.7914221e-06 -0.00010359155 0.00010496838 -389.44069 0 6132 -389.44069 -389.44069 0.00012838273 0.00013355843 0.00016001915 9.1570609e-05 -389.44069 0 Loop time of 0.377459 on 1 procs for 560 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440581355 -389.440687686 -389.440687686 Force two-norm initial, final = 0.153205 2.71766e-07 Force max component initial, final = 0.144964 1.89808e-07 Final line search alpha, max atom move = 1 1.89808e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31101 | 0.31101 | 0.31101 | 0.0 | 82.39 Neigh | 0.0083227 | 0.0083227 | 0.0083227 | 0.0 | 2.20 Comm | 0.013446 | 0.013446 | 0.013446 | 0.0 | 3.56 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.15 Other | | 0.04401 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6132 -389.421 -389.421 40.242379 29.477262 -45.674605 136.92448 -389.421 0 6200 -389.42112 -389.42112 -2.2877259 -0.40967683 -5.5141186 -0.93938213 -389.42112 0 6300 -389.42112 -389.42112 -1.2742506 -2.5291702 -1.2544992 -0.039082387 -389.42112 0 6400 -389.42112 -389.42112 -1.9240368 -4.1303977 -0.11829717 -1.5234155 -389.42112 0 6500 -389.42112 -389.42112 -0.50079663 0.84450348 2.5724509 -4.9193443 -389.42112 0 6600 -389.42112 -389.42112 0.079470971 0.10136027 0.07784474 0.0592079 -389.42112 0 6700 -389.42112 -389.42112 -3.011166e-05 -0.00012496288 -8.1826923e-05 0.00011645482 -389.42112 0 6800 -389.42112 -389.42112 -0.00019233327 -0.0001943829 -6.9933287e-05 -0.00031268363 -389.42112 0 6900 -389.42112 -389.42112 -2.2899e-08 2.5191258e-07 1.0919782e-07 -4.298074e-07 -389.42112 0 7000 -389.42112 -389.42112 2.6853658e-09 1.3719496e-08 6.4081161e-09 -1.2071515e-08 -389.42112 0 7023 -389.42112 -389.42112 -1.1503003e-08 -2.1566792e-08 -3.0066593e-09 -9.9355577e-09 -389.42112 0 Loop time of 0.584156 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42100385 -389.421123088 -389.421123088 Force two-norm initial, final = 0.176477 3.02047e-11 Force max component initial, final = 0.162396 2.5579e-11 Final line search alpha, max atom move = 1 2.5579e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48072 | 0.48072 | 0.48072 | 0.0 | 82.29 Neigh | 0.01331 | 0.01331 | 0.01331 | 0.0 | 2.28 Comm | 0.020992 | 0.020992 | 0.020992 | 0.0 | 3.59 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.15 Other | | 0.06809 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7023 -389.40371 -389.40371 67.745837 68.246232 -27.839075 162.83035 -389.40371 0 7100 -389.40386 -389.40386 1.3752655 2.5946482 -0.48909963 2.0202479 -389.40386 0 7200 -389.40387 -389.40387 -0.22926738 -0.16410399 -0.1981921 -0.32550605 -389.40387 0 7300 -389.40387 -389.40387 -0.11415669 -0.024453784 -0.1049188 -0.2130975 -389.40387 0 7400 -389.40387 -389.40387 -0.028307333 -0.3735377 0.14920061 0.13941509 -389.40387 0 7500 -389.40387 -389.40387 0.002141354 -5.4641352e-05 0.0095238763 -0.0030451731 -389.40387 0 7600 -389.40387 -389.40387 -0.00015740261 0.00010173138 -0.00030908513 -0.00026485408 -389.40387 0 7676 -389.40387 -389.40387 1.9609559e-06 1.8339484e-06 2.0236441e-06 2.0252751e-06 -389.40387 0 Loop time of 0.433057 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403705326 -389.403866108 -389.403866108 Force two-norm initial, final = 0.213617 4.70283e-09 Force max component initial, final = 0.193131 2.40196e-09 Final line search alpha, max atom move = 1 2.40196e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35667 | 0.35667 | 0.35667 | 0.0 | 82.36 Neigh | 0.010319 | 0.010319 | 0.010319 | 0.0 | 2.38 Comm | 0.015567 | 0.015567 | 0.015567 | 0.0 | 3.59 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.15 Other | | 0.04977 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 7676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7676 -389.38737 -389.38737 28.829341 -59.935822 0.24941556 146.17443 -389.38737 0 7700 -389.38746 -389.38746 0.5802894 7.4754997 6.6069704 -12.341602 -389.38746 0 7800 -389.38749 -389.38749 -0.004272784 0.019205313 -0.22619776 0.19417409 -389.38749 0 7900 -389.38749 -389.38749 -0.21218856 -0.22114697 -0.21867213 -0.19674657 -389.38749 0 8000 -389.38749 -389.38749 0.00063953605 0.0017429154 0.0012770615 -0.0011013688 -389.38749 0 8100 -389.38749 -389.38749 -3.4096616e-05 -2.825792e-05 -4.2695883e-05 -3.1336044e-05 -389.38749 0 8200 -389.38749 -389.38749 -5.4336295e-12 1.0739724e-08 5.0494587e-10 -1.126097e-08 -389.38749 0 8219 -389.38749 -389.38749 3.633396e-09 9.444529e-09 -3.0965927e-09 4.5522516e-09 -389.38749 0 Loop time of 0.361378 on 1 procs for 543 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387368563 -389.387490101 -389.387490101 Force two-norm initial, final = 0.188191 1.52047e-11 Force max component initial, final = 0.173392 1.12047e-11 Final line search alpha, max atom move = 1 1.12047e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29594 | 0.29594 | 0.29594 | 0.0 | 81.89 Neigh | 0.013128 | 0.013128 | 0.013128 | 0.0 | 3.63 Comm | 0.012717 | 0.012717 | 0.012717 | 0.0 | 3.52 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.15 Other | | 0.03895 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 8219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8219 -389.37332 -389.37332 53.056235 -47.916541 34.950886 172.13436 -389.37332 0 8300 -389.37349 -389.37349 -1.8459418 -5.5313635 -3.1017535 3.0952916 -389.37349 0 8400 -389.37349 -389.37349 -1.0508351 -0.39590064 -0.7095681 -2.0470366 -389.37349 0 8500 -389.37349 -389.37349 -0.55048198 -0.75543304 -0.83080823 -0.065204654 -389.37349 0 8600 -389.37349 -389.37349 0.16429824 -0.45468177 0.76328917 0.18428731 -389.37349 0 8700 -389.37349 -389.37349 0.00085837037 0.0048677099 -0.0014248498 -0.00086774904 -389.37349 0 8800 -389.37349 -389.37349 4.8267385e-05 4.0508563e-05 5.5033344e-05 4.9260248e-05 -389.37349 0 8900 -389.37349 -389.37349 2.127383e-08 7.9135388e-08 -1.2812868e-08 -2.50103e-09 -389.37349 0 8981 -389.37349 -389.37349 6.425289e-11 5.7537772e-09 -8.3156521e-10 -4.7294533e-09 -389.37349 0 Loop time of 0.53012 on 1 procs for 762 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373316942 -389.373487933 -389.373487933 Force two-norm initial, final = 0.216913 1.34043e-11 Force max component initial, final = 0.204195 6.82674e-12 Final line search alpha, max atom move = 1 6.82674e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43656 | 0.43656 | 0.43656 | 0.0 | 82.35 Neigh | 0.015421 | 0.015421 | 0.015421 | 0.0 | 2.91 Comm | 0.018497 | 0.018497 | 0.018497 | 0.0 | 3.49 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.17 Other | | 0.05864 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 8981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8981 -389.36492 -389.36492 81.078524 -6.5221253 39.772285 209.98541 -389.36492 0 9000 -389.36509 -389.36509 -15.391914 -19.041237 -14.094942 -13.039563 -389.36509 0 9100 -389.36518 -389.36518 0.10202003 0.43962784 0.048406472 -0.18197422 -389.36518 0 9200 -389.36518 -389.36518 0.17881433 0.3054826 0.0048007004 0.22615968 -389.36518 0 9300 -389.36518 -389.36518 0.18941936 0.028989042 0.1543958 0.38487323 -389.36518 0 9400 -389.36518 -389.36518 0.022099165 0.048497855 0.027256052 -0.0094564118 -389.36518 0 9500 -389.36518 -389.36518 -4.5121454e-05 -0.00033944362 0.0003222262 -0.00011814694 -389.36518 0 9600 -389.36518 -389.36518 7.5192591e-07 8.4870047e-06 3.2742252e-06 -9.5054522e-06 -389.36518 0 9700 -389.36518 -389.36518 4.1762267e-08 1.6652164e-07 -4.3165841e-07 3.9042356e-07 -389.36518 0 9800 -389.36518 -389.36518 -3.8496511e-10 2.1028959e-10 -2.1192414e-10 -1.1532608e-09 -389.36518 0 9811 -389.36518 -389.36518 -3.0557397e-11 1.7501374e-10 1.9337391e-10 -4.6005983e-10 -389.36518 0 Loop time of 0.59468 on 1 procs for 830 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364915264 -389.365182577 -389.365182577 Force two-norm initial, final = 0.254877 1.45634e-12 Force max component initial, final = 0.249117 5.45724e-13 Final line search alpha, max atom move = 1 5.45724e-13 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48762 | 0.48762 | 0.48762 | 0.0 | 82.00 Neigh | 0.019464 | 0.019464 | 0.019464 | 0.0 | 3.27 Comm | 0.020772 | 0.020772 | 0.020772 | 0.0 | 3.49 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.14 Other | | 0.06581 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9811 -389.36491 -389.36491 112.17397 46.279835 44.25364 245.98843 -389.36491 0 9900 -389.3653 -389.3653 -5.6418863 -5.6381372 -7.963944 -3.3235777 -389.3653 0 10000 -389.3653 -389.3653 -0.57188937 -1.4613523 -0.35546342 0.10114756 -389.3653 0 10100 -389.3653 -389.3653 -0.12206578 -0.16629928 -0.086887223 -0.11301083 -389.3653 0 10200 -389.3653 -389.3653 0.036354208 0.038347693 0.056385363 0.014329568 -389.3653 0 10300 -389.3653 -389.3653 -0.0032423408 -0.012129053 -0.0065117413 0.0089137721 -389.3653 0 10400 -389.3653 -389.3653 0.00022299383 0.00052253388 0.00041284364 -0.00026639603 -389.3653 0 10500 -389.3653 -389.3653 1.3477737e-05 -5.1545838e-05 -3.3790416e-05 0.00012576946 -389.3653 0 10600 -389.3653 -389.3653 -7.8651693e-08 -3.0488775e-07 1.2334657e-07 -5.4413907e-08 -389.3653 0 10667 -389.3653 -389.3653 -4.2633996e-10 3.1860714e-09 5.7567947e-10 -5.0407708e-09 -389.3653 0 Loop time of 0.58745 on 1 procs for 856 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364906146 -389.36530241 -389.36530241 Force two-norm initial, final = 0.302992 9.44051e-12 Force max component initial, final = 0.29187 5.98025e-12 Final line search alpha, max atom move = 1 5.98025e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48728 | 0.48728 | 0.48728 | 0.0 | 82.95 Neigh | 0.01611 | 0.01611 | 0.01611 | 0.0 | 2.74 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 3.36 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.14 Other | | 0.06334 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10667 -389.37181 -389.37181 165.6391 135.78768 46.957847 314.17178 -389.37181 0 10700 -389.37245 -389.37245 -18.30342 -12.692663 -30.330896 -11.886701 -389.37245 0 10800 -389.3726 -389.3726 -0.1305973 -0.54339059 0.059174457 0.092424217 -389.3726 0 10900 -389.3726 -389.3726 0.0042507011 -0.010930261 -0.0027666859 0.026449051 -389.3726 0 11000 -389.3726 -389.3726 -0.01359589 0.041435657 0.095898995 -0.17812232 -389.3726 0 11100 -389.3726 -389.3726 -0.0032663489 -0.0031014682 -0.0029966521 -0.0037009264 -389.3726 0 11200 -389.3726 -389.3726 -1.9929573e-06 1.9417217e-06 -1.0424801e-05 2.5042071e-06 -389.3726 0 11300 -389.3726 -389.3726 1.4565652e-07 1.2034785e-07 -4.5389562e-08 3.6201127e-07 -389.3726 0 11400 -389.3726 -389.3726 -1.4103612e-08 -7.8922842e-09 -1.9568539e-08 -1.4850012e-08 -389.3726 0 11464 -389.3726 -389.3726 -4.8921299e-10 6.1718692e-10 1.1844453e-10 -2.2032704e-09 -389.3726 0 Loop time of 0.570763 on 1 procs for 797 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371812639 -389.372604919 -389.372604919 Force two-norm initial, final = 0.411932 2.83266e-12 Force max component initial, final = 0.372844 2.61442e-12 Final line search alpha, max atom move = 1 2.61442e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46387 | 0.46387 | 0.46387 | 0.0 | 81.27 Neigh | 0.024322 | 0.024322 | 0.024322 | 0.0 | 4.26 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 3.52 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.14 Other | | 0.06154 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11464 -389.38452 -389.38452 206.19661 191.67429 58.566159 368.34938 -389.38452 0 11500 -389.38565 -389.38565 -96.471924 -181.28214 -46.395688 -61.737942 -389.38565 0 11600 -389.38584 -389.38584 3.580028 1.4810749 4.3638382 4.8951709 -389.38584 0 11700 -389.38585 -389.38585 1.1963571 1.5905356 2.4878598 -0.48932408 -389.38585 0 11800 -389.38585 -389.38585 1.3169086 0.40888672 2.7655624 0.77627675 -389.38585 0 11900 -389.38585 -389.38585 0.13017851 0.12771133 0.12189503 0.14092916 -389.38585 0 12000 -389.38585 -389.38585 -0.00074329039 0.013949177 0.0095963302 -0.025775379 -389.38585 0 12100 -389.38585 -389.38585 -0.0046123544 -0.0012477441 -0.010856135 -0.0017331836 -389.38585 0 12200 -389.38585 -389.38585 -2.6561629e-06 4.4617701e-06 7.5991398e-07 -1.3190173e-05 -389.38585 0 12300 -389.38585 -389.38585 3.3613445e-07 3.3804308e-07 4.0196072e-07 2.6839954e-07 -389.38585 0 12400 -389.38585 -389.38585 3.7454944e-08 5.3600912e-08 3.0754579e-08 2.800934e-08 -389.38585 0 12428 -389.38585 -389.38585 4.1107651e-09 5.0018612e-09 3.510651e-09 3.819783e-09 -389.38585 0 Loop time of 0.748587 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38452014 -389.385851938 -389.385851938 Force two-norm initial, final = 0.501042 3.32283e-11 Force max component initial, final = 0.437281 6.71019e-12 Final line search alpha, max atom move = 1 6.71019e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.611 | 0.611 | 0.611 | 0.0 | 81.62 Neigh | 0.027195 | 0.027195 | 0.027195 | 0.0 | 3.63 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 3.48 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.14 Other | | 0.08306 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12428 -389.39992 -389.39992 130.06158 126.27965 47.137315 216.76777 -389.39992 0 12500 -389.40036 -389.40036 0.86742883 0.34392341 1.6203615 0.63800156 -389.40036 0 12600 -389.40036 -389.40036 -0.0090298278 -0.29635653 0.030215128 0.23905192 -389.40036 0 12700 -389.40036 -389.40036 -0.040132653 -0.056079918 -0.04165499 -0.022663052 -389.40036 0 12716 -389.40036 -389.40036 -0.012072515 -0.0019372376 -0.0016440484 -0.032636259 -389.40036 0 Loop time of 0.219671 on 1 procs for 288 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399924657 -389.400364988 -389.400364988 Force two-norm initial, final = 0.30509 4.06119e-05 Force max component initial, final = 0.257437 3.87572e-05 Final line search alpha, max atom move = 1 3.87572e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16769 | 0.16769 | 0.16769 | 0.0 | 76.34 Neigh | 0.021417 | 0.021417 | 0.021417 | 0.0 | 9.75 Comm | 0.0081241 | 0.0081241 | 0.0081241 | 0.0 | 3.70 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.13 Other | | 0.02211 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12716 -389.40921 -389.40921 57.014169 41.541606 44.394987 85.105913 -389.40921 0 12800 -389.40927 -389.40927 -6.3680208 -5.478499 -5.9560735 -7.6694898 -389.40927 0 12900 -389.40927 -389.40927 0.097273233 0.23795571 0.36860324 -0.31473925 -389.40927 0 13000 -389.40927 -389.40927 0.064038063 0.086910079 0.074548634 0.030655476 -389.40927 0 13100 -389.40927 -389.40927 0.0085869609 0.0071811025 -0.023802592 0.042382372 -389.40927 0 13200 -389.40927 -389.40927 -0.0016660138 -0.0037428699 -0.0012942998 3.9128187e-05 -389.40927 0 13300 -389.40927 -389.40927 4.4617739e-06 4.1076635e-05 5.6203905e-06 -3.3311704e-05 -389.40927 0 13400 -389.40927 -389.40927 9.2204308e-07 4.1590547e-06 -6.7305884e-06 5.337663e-06 -389.40927 0 13500 -389.40927 -389.40927 1.8787569e-08 -3.8192999e-08 1.9796249e-07 -1.0340678e-07 -389.40927 0 13600 -389.40927 -389.40927 -2.0400431e-08 -5.1998872e-08 -5.3383238e-10 -8.6685879e-09 -389.40927 0 13612 -389.40927 -389.40927 5.7685964e-09 5.7075538e-09 5.7719757e-09 5.8262596e-09 -389.40927 0 Loop time of 0.636212 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409205317 -389.409271755 -389.409271755 Force two-norm initial, final = 0.125054 1.23988e-11 Force max component initial, final = 0.101097 6.92096e-12 Final line search alpha, max atom move = 1 6.92096e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53032 | 0.53032 | 0.53032 | 0.0 | 83.36 Neigh | 0.011427 | 0.011427 | 0.011427 | 0.0 | 1.80 Comm | 0.021869 | 0.021869 | 0.021869 | 0.0 | 3.44 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.03 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.14 Other | | 0.07148 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13612 -389.40645 -389.40645 -10.756505 -49.7921 32.881011 -15.358426 -389.40645 0 13700 -389.40646 -389.40646 -0.80378927 -1.5256153 -0.90131065 0.01555815 -389.40646 0 13800 -389.40646 -389.40646 0.029790304 -0.046240693 0.20317266 -0.067561054 -389.40646 0 13900 -389.40646 -389.40646 -0.0024647223 0.01539099 -0.031359133 0.0085739767 -389.40646 0 14000 -389.40646 -389.40646 0.0019311159 -0.0087317236 0.0019686364 0.012556435 -389.40646 0 14100 -389.40646 -389.40646 -6.9379982e-07 -3.7165134e-06 -4.724924e-06 6.3600379e-06 -389.40646 0 14200 -389.40646 -389.40646 -7.1670775e-09 -3.3136245e-08 6.1699976e-08 -5.0064963e-08 -389.40646 0 14300 -389.40646 -389.40646 1.1210824e-09 3.5394131e-09 -1.5282465e-09 1.3520807e-09 -389.40646 0 14356 -389.40646 -389.40646 1.2870922e-08 7.7790271e-09 2.5105022e-08 5.7287167e-09 -389.40646 0 Loop time of 0.486233 on 1 procs for 744 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406451263 -389.406456443 -389.406456443 Force two-norm initial, final = 0.0732303 3.19943e-11 Force max component initial, final = 0.0591538 2.98226e-11 Final line search alpha, max atom move = 1 2.98226e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41556 | 0.41556 | 0.41556 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015933 | 0.015933 | 0.015933 | 0.0 | 3.28 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.14 Other | | 0.05395 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14356 -389.38776 -389.38776 -48.404789 -93.10123 22.896751 -75.009889 -389.38776 0 14400 -389.3878 -389.3878 2.5033067 1.7726148 3.2701235 2.4671818 -389.3878 0 14500 -389.3878 -389.3878 -0.41622002 -0.7421811 -0.38759593 -0.11888301 -389.3878 0 14600 -389.3878 -389.3878 -0.0078318274 -0.042566463 0.019860357 -0.00078937653 -389.3878 0 14700 -389.3878 -389.3878 -0.0050320037 -0.006027885 -0.0031234277 -0.0059446985 -389.3878 0 14800 -389.3878 -389.3878 -1.6291645e-08 -6.6666939e-08 -9.841852e-08 1.1621052e-07 -389.3878 0 14874 -389.3878 -389.3878 -5.1630798e-09 -4.1652549e-08 -1.9617933e-08 4.5781242e-08 -389.3878 0 Loop time of 0.341253 on 1 procs for 518 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387755988 -389.387800583 -389.387800583 Force two-norm initial, final = 0.144893 7.78785e-11 Force max component initial, final = 0.110604 5.43883e-11 Final line search alpha, max atom move = 1 5.43883e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28806 | 0.28806 | 0.28806 | 0.0 | 84.41 Neigh | 0.0046134 | 0.0046134 | 0.0046134 | 0.0 | 1.35 Comm | 0.011274 | 0.011274 | 0.011274 | 0.0 | 3.30 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.15 Other | | 0.03672 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14874 -389.3498 -389.3498 -69.734744 -119.17849 5.5203632 -95.546102 -389.3498 0 14900 -389.34992 -389.34992 -32.071912 -30.824403 -39.119166 -26.272168 -389.34992 0 15000 -389.34993 -389.34993 -0.16307109 -0.77137126 0.048444716 0.23371326 -389.34993 0 15100 -389.34993 -389.34993 -0.033533521 -0.037057583 -0.031619862 -0.031923118 -389.34993 0 15200 -389.34993 -389.34993 -0.0095783295 -0.00084927731 -0.013615835 -0.014269876 -389.34993 0 15300 -389.34993 -389.34993 0.00020267806 0.00023328582 0.00025216629 0.00012258207 -389.34993 0 15400 -389.34993 -389.34993 4.475566e-08 4.2047667e-08 4.601193e-08 4.6207383e-08 -389.34993 0 15500 -389.34993 -389.34993 2.5202166e-09 4.0750407e-09 1.3833076e-08 -1.0347467e-08 -389.34993 0 15547 -389.34993 -389.34993 -4.882045e-10 -1.4761162e-09 -1.650251e-09 1.6617537e-09 -389.34993 0 Loop time of 0.437079 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34980358 -389.349931118 -389.349931118 Force two-norm initial, final = 0.185274 4.52724e-12 Force max component initial, final = 0.141572 1.97397e-12 Final line search alpha, max atom move = 1 1.97397e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36931 | 0.36931 | 0.36931 | 0.0 | 84.50 Neigh | 0.0043292 | 0.0043292 | 0.0043292 | 0.0 | 0.99 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 3.44 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.14 Other | | 0.04764 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15547 -389.28678 -389.28678 -9.5066358 -113.75536 -1.6518311 86.887281 -389.28678 0 15600 -389.28761 -389.28761 -0.38814116 -0.14952333 -0.62269719 -0.39220297 -389.28761 0 15700 -389.28761 -389.28761 -0.67123945 0.20591331 -1.4830432 -0.73658843 -389.28761 0 15800 -389.28761 -389.28761 -0.66685324 -1.4842905 0.2488614 -0.76513065 -389.28761 0 15900 -389.28761 -389.28761 3.966888 4.6314404 0.34458677 6.9246368 -389.28761 0 16000 -389.28762 -389.28762 0.063080288 0.047454454 0.079044555 0.062741854 -389.28762 0 16100 -389.28762 -389.28762 0.0034706662 -0.012335752 0.00090123695 0.021846514 -389.28762 0 16200 -389.28762 -389.28762 0.00034556151 0.00049140341 0.0004162532 0.00012902793 -389.28762 0 16300 -389.28762 -389.28762 -0.00018444324 -0.00015695948 -0.00021348178 -0.00018288845 -389.28762 0 16400 -389.28762 -389.28762 -2.3959965e-08 -1.687669e-07 1.0323591e-07 -6.3488981e-09 -389.28762 0 16457 -389.28762 -389.28762 7.1560757e-09 -1.7179446e-08 -1.7276087e-08 5.592376e-08 -389.28762 0 Loop time of 0.577659 on 1 procs for 910 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.286781582 -389.287615066 -389.287615066 Force two-norm initial, final = 0.202349 7.63028e-11 Force max component initial, final = 0.135116 6.64164e-11 Final line search alpha, max atom move = 1 6.64164e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49057 | 0.49057 | 0.49057 | 0.0 | 84.92 Neigh | 0.0053048 | 0.0053048 | 0.0053048 | 0.0 | 0.92 Comm | 0.01893 | 0.01893 | 0.01893 | 0.0 | 3.28 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.15 Other | | 0.06187 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 16457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16457 -389.19882 -389.19882 83.697387 -47.10434 12.128192 286.06831 -389.19882 0 16500 -389.20128 -389.20128 -7.7642215 -7.0095718 -8.0162123 -8.2668804 -389.20128 0 16600 -389.20133 -389.20133 -2.9406283 0.080526844 -3.0408678 -5.8615439 -389.20133 0 16700 -389.20133 -389.20133 -3.0931315 -4.0183713 0.68312876 -5.9441519 -389.20133 0 16800 -389.20134 -389.20134 -2.1401744 -1.4910197 -0.76085962 -4.1686439 -389.20134 0 16900 -389.20134 -389.20134 -0.59694009 -0.95866986 -0.88126285 0.049112445 -389.20134 0 17000 -389.20134 -389.20134 -0.67321498 -1.3141961 -0.41696921 -0.2884796 -389.20134 0 17100 -389.20134 -389.20134 -0.12027251 -0.14498904 -0.13993717 -0.075891321 -389.20134 0 17200 -389.20134 -389.20134 -0.019666734 -0.025768921 -0.0734207 0.040189419 -389.20134 0 17300 -389.20134 -389.20134 -0.021034138 -0.023443515 -0.031676265 -0.0079826348 -389.20134 0 17400 -389.20134 -389.20134 -0.0015688107 0.0019406539 0.0064924647 -0.013139551 -389.20134 0 17500 -389.20134 -389.20134 -0.00040989396 -0.00056968469 -0.00059297126 -6.7025937e-05 -389.20134 0 17600 -389.20134 -389.20134 3.0929239e-09 -2.5447304e-07 4.4722911e-08 2.190289e-07 -389.20134 0 17660 -389.20134 -389.20134 9.9944318e-10 1.9689531e-09 3.0164554e-09 -1.9870789e-09 -389.20134 0 Loop time of 0.778358 on 1 procs for 1203 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198820016 -389.201341337 -389.201341337 Force two-norm initial, final = 0.390592 6.88794e-12 Force max component initial, final = 0.339787 3.58312e-12 Final line search alpha, max atom move = 1 3.58312e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64434 | 0.64434 | 0.64434 | 0.0 | 82.78 Neigh | 0.026886 | 0.026886 | 0.026886 | 0.0 | 3.45 Comm | 0.026047 | 0.026047 | 0.026047 | 0.0 | 3.35 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.14 Other | | 0.07982 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17660 -389.09327 -389.09327 227.34606 118.13027 56.165091 507.74282 -389.09327 0 17700 -389.09828 -389.09828 -32.69647 -77.719143 -10.185236 -10.185031 -389.09828 0 17800 -389.09842 -389.09842 3.0700193 3.5973615 2.8378487 2.7748477 -389.09842 0 17900 -389.09843 -389.09843 0.33797276 0.389164 0.29246402 0.33229025 -389.09843 0 18000 -389.09843 -389.09843 0.00013123896 0.01090845 -0.0029146597 -0.0076000735 -389.09843 0 18100 -389.09843 -389.09843 1.6211908e-08 -1.5042268e-07 2.051242e-07 -6.0657984e-09 -389.09843 0 18200 -389.09843 -389.09843 1.634512e-09 2.7802486e-09 3.9943229e-09 -1.8710354e-09 -389.09843 0 18202 -389.09843 -389.09843 -5.3266747e-09 -2.9827103e-09 -1.2677906e-08 -3.1940804e-10 -389.09843 0 Loop time of 0.361592 on 1 procs for 542 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093266185 -389.098425437 -389.098425437 Force two-norm initial, final = 0.673445 1.57434e-11 Force max component initial, final = 0.603187 1.50654e-11 Final line search alpha, max atom move = 1 1.50654e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28868 | 0.28868 | 0.28868 | 0.0 | 79.83 Neigh | 0.023293 | 0.023293 | 0.023293 | 0.0 | 6.44 Comm | 0.012654 | 0.012654 | 0.012654 | 0.0 | 3.50 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.13 Other | | 0.03641 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18202 -388.98052 -388.98052 338.19396 261.24287 90.759435 662.57958 -388.98052 0 18300 -388.98789 -388.98789 1.6253767 1.2936656 1.9306649 1.6517994 -388.98789 0 18400 -388.98792 -388.98792 0.012618079 0.11114092 -0.033932563 -0.039354119 -388.98792 0 18500 -388.98792 -388.98792 -0.00021695867 -0.0052328748 0.0054100989 -0.00082810014 -388.98792 0 18533 -388.98792 -388.98792 0.0011857677 -0.012168997 0.010541773 0.0051845266 -388.98792 0 Loop time of 0.248 on 1 procs for 331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.980518634 -388.987917279 -388.987917279 Force two-norm initial, final = 0.906412 2.02106e-05 Force max component initial, final = 0.78744 1.44704e-05 Final line search alpha, max atom move = 1 1.44704e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18985 | 0.18985 | 0.18985 | 0.0 | 76.55 Neigh | 0.023652 | 0.023652 | 0.023652 | 0.0 | 9.54 Comm | 0.0091386 | 0.0091386 | 0.0091386 | 0.0 | 3.68 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.13 Other | | 0.02499 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18533 -388.86742 -388.86742 394.89477 308.69063 115.9872 760.00648 -388.86742 0 18600 -388.87669 -388.87669 -5.5845009 -5.864971 -5.1090166 -5.7795151 -388.87669 0 18700 -388.87679 -388.87679 3.3801477 5.4901517 2.5084114 2.1418801 -388.87679 0 18800 -388.8768 -388.8768 0.44341854 1.6057195 0.6048123 -0.8802762 -388.8768 0 18900 -388.8768 -388.8768 0.84811107 1.8455067 -0.96871977 1.6675463 -388.8768 0 19000 -388.8768 -388.8768 0.12867769 -0.078106667 0.46969363 -0.0055539098 -388.8768 0 19100 -388.8768 -388.8768 0.13614372 0.23781401 0.09343157 0.077185579 -388.8768 0 19200 -388.8768 -388.8768 0.025713124 0.026830655 0.0054215022 0.044887215 -388.8768 0 19300 -388.8768 -388.8768 0.0010314522 0.0015836042 0.0027859585 -0.0012752062 -388.8768 0 19400 -388.8768 -388.8768 4.394587e-06 7.2855959e-06 -7.9409966e-07 6.6922648e-06 -388.8768 0 19500 -388.8768 -388.8768 4.3345816e-08 1.4904814e-06 -1.5531797e-06 1.9273584e-07 -388.8768 0 19600 -388.8768 -388.8768 -6.858404e-10 1.669596e-09 -1.1319876e-09 -2.5951296e-09 -388.8768 0 19612 -388.8768 -388.8768 1.980705e-08 4.5057902e-09 2.1627056e-08 3.3288303e-08 -388.8768 0 Loop time of 0.744297 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.867422342 -388.876798684 -388.876798684 Force two-norm initial, final = 1.03899 4.76521e-11 Force max component initial, final = 0.903707 3.95844e-11 Final line search alpha, max atom move = 1 3.95844e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61463 | 0.61463 | 0.61463 | 0.0 | 82.58 Neigh | 0.022473 | 0.022473 | 0.022473 | 0.0 | 3.02 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 3.43 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.14 Other | | 0.08043 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19612 -388.76111 -388.76111 435.97778 348.39704 144.37509 815.1612 -388.76111 0 19700 -388.77179 -388.77179 3.7299847 6.9455326 0.72051061 3.5239109 -388.77179 0 19800 -388.7719 -388.7719 4.9251941 5.2137371 15.507564 -5.9457194 -388.7719 0 19900 -388.77195 -388.77195 5.1449323 4.8303875 0.87263659 9.7317728 -388.77195 0 20000 -388.772 -388.772 -6.1063367 -2.2507669 -10.098348 -5.9698948 -388.772 0 20100 -388.77201 -388.77201 -1.561018 -1.9855005 -2.9258307 0.22827706 -388.77201 0 20200 -388.77202 -388.77202 -2.0250593 -1.1003932 -3.7427101 -1.2320748 -388.77202 0 20300 -388.77202 -388.77202 -2.8434071 -2.5572257 -3.6003398 -2.3726558 -388.77202 0 20400 -388.77203 -388.77203 0.10048756 0.1113247 0.089109409 0.10102859 -388.77203 0 20500 -388.77203 -388.77203 0.1335429 0.2514295 -0.013334573 0.16253378 -388.77203 0 20600 -388.77203 -388.77203 0.0026392343 0.0051668095 0.00024288155 0.0025080117 -388.77203 0 20700 -388.77203 -388.77203 4.0295366e-05 0.0005726073 -0.00073855515 0.00028683395 -388.77203 0 20800 -388.77203 -388.77203 -1.0302217e-05 8.5318105e-05 -0.00011651925 2.9448943e-07 -388.77203 0 20900 -388.77203 -388.77203 7.4899926e-09 -1.4445839e-07 9.8480549e-08 6.8447822e-08 -388.77203 0 21000 -388.77203 -388.77203 -5.0830436e-09 6.9752965e-09 2.2960442e-09 -2.4520471e-08 -388.77203 0 21100 -388.77203 -388.77203 2.2047639e-09 3.3939493e-09 -7.2180835e-10 3.9421509e-09 -388.77203 0 21163 -388.77203 -388.77203 -8.5722413e-10 -8.7837244e-10 -7.4634023e-10 -9.4695973e-10 -388.77203 0 Loop time of 1.17448 on 1 procs for 1551 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 = -388.761113812 -388.772025788 -388.772025788 Force two-norm initial, final = 1.1207 1.90182e-12 Force max component initial, final = 0.969939 1.12679e-12 Final line search alpha, max atom move = 1 1.12679e-12 Iterations, force evaluations = 1551 3102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94356 | 0.94356 | 0.94356 | 0.0 | 80.34 Neigh | 0.060233 | 0.060233 | 0.060233 | 0.0 | 5.13 Comm | 0.041129 | 0.041129 | 0.041129 | 0.0 | 3.50 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.0016372 | 0.0016372 | 0.0016372 | 0.0 | 0.14 Other | | 0.1277 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21163 -388.66632 -388.66632 429.05546 337.07978 154.77203 795.31456 -388.66632 0 21200 -388.67727 -388.67727 27.194576 64.190939 -19.345252 36.738042 -388.67727 0 21300 -388.67827 -388.67827 0.59461039 -0.22304404 -1.2263202 3.2331955 -388.67827 0 21400 -388.67827 -388.67827 0.39781266 0.95923941 -0.16922466 0.40342322 -388.67827 0 21500 -388.67827 -388.67827 0.25988152 0.30061905 0.24667481 0.2323507 -388.67827 0 21600 -388.67827 -388.67827 -2.0460828e-05 -0.0017307496 8.7843785e-05 0.0015815234 -388.67827 0 21676 -388.67827 -388.67827 -8.914629e-07 -1.2420881e-05 7.5093248e-06 2.2371678e-06 -388.67827 0 Loop time of 0.406744 on 1 procs for 513 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.66632089 -388.678274303 -388.678274303 Force two-norm initial, final = 1.09242 3.57421e-08 Force max component initial, final = 0.947066 1.48056e-08 Final line search alpha, max atom move = 1 1.48056e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31585 | 0.31585 | 0.31585 | 0.0 | 77.65 Neigh | 0.032597 | 0.032597 | 0.032597 | 0.0 | 8.01 Comm | 0.014763 | 0.014763 | 0.014763 | 0.0 | 3.63 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.13 Other | | 0.04291 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14588 ave 14588 max 14588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14588 Ave neighs/atom = 125.759 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21676 -388.59119 -388.59119 455.31297 383.74306 196.34781 785.84803 -388.59119 0 21700 -388.60433 -388.60433 -84.483631 -66.103311 -157.25049 -30.097089 -388.60433 0 21800 -388.60714 -388.60714 1.702627 2.2430732 1.0852411 1.7795668 -388.60714 0 21900 -388.60718 -388.60718 3.4994107 5.2183709 2.681932 2.5979291 -388.60718 0 22000 -388.60718 -388.60718 3.1963243 4.4459719 1.2315031 3.9114981 -388.60718 0 22100 -388.60719 -388.60719 0.34038321 0.29118066 -0.74380281 1.4737718 -388.60719 0 22200 -388.60719 -388.60719 0.087999269 0.0094832795 0.099008337 0.15550619 -388.60719 0 22300 -388.60719 -388.60719 0.0058086101 -0.021523277 0.012206702 0.026742405 -388.60719 0 22400 -388.60719 -388.60719 -4.797317e-05 0.0081735405 -0.0095462904 0.0012288304 -388.60719 0 22500 -388.60719 -388.60719 -5.4558483e-08 -3.372698e-06 -1.2641715e-06 4.4731941e-06 -388.60719 0 22600 -388.60719 -388.60719 -7.2344812e-09 3.4590132e-08 -7.8794709e-08 2.2501134e-08 -388.60719 0 22633 -388.60719 -388.60719 2.5484982e-10 -5.1430862e-09 -5.4963592e-10 6.4572716e-09 -388.60719 0 Loop time of 0.694023 on 1 procs for 957 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.591189145 -388.607189478 -388.607189478 Force two-norm initial, final = 1.10899 1.25682e-11 Force max component initial, final = 0.936662 7.6951e-12 Final line search alpha, max atom move = 1 7.6951e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.552 | 0.552 | 0.552 | 0.0 | 79.54 Neigh | 0.043396 | 0.043396 | 0.043396 | 0.0 | 6.25 Comm | 0.024577 | 0.024577 | 0.024577 | 0.0 | 3.54 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.14 Other | | 0.07287 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 119 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22633 -388.55487 -388.55487 430.14977 428.12418 186.0024 676.32275 -388.55487 0 22700 -388.57429 -388.57429 9.641276 2.9119332 2.8801065 23.131788 -388.57429 0 22800 -388.57655 -388.57655 1.0890991 0.98064398 2.7405221 -0.45386863 -388.57655 0 22900 -388.57656 -388.57656 3.4269864 0.48576953 2.220441 7.5747486 -388.57656 0 23000 -388.57657 -388.57657 5.0442761 6.6039227 5.3291868 3.1997189 -388.57657 0 23100 -388.57657 -388.57657 -1.1301175 -1.3303253 -1.5625592 -0.49746813 -388.57657 0 23200 -388.57657 -388.57657 0.27178464 0.85201976 -0.2652991 0.22863326 -388.57657 0 23300 -388.57657 -388.57657 0.013215892 0.029579247 0.019676725 -0.0096082968 -388.57657 0 23400 -388.57657 -388.57657 -0.00063669211 -0.0029416965 0.039411544 -0.038379923 -388.57657 0 23500 -388.57657 -388.57657 -2.1711333e-06 -1.1750587e-06 1.2156385e-05 -1.7494726e-05 -388.57657 0 23600 -388.57657 -388.57657 1.7014024e-08 7.6544325e-07 -3.2807528e-07 -3.863259e-07 -388.57657 0 23700 -388.57657 -388.57657 -2.0874169e-08 9.8622905e-08 -9.7645509e-08 -6.3599904e-08 -388.57657 0 23790 -388.57657 -388.57657 -1.8096414e-09 -3.0006113e-09 -4.7911817e-10 -1.9491947e-09 -388.57657 0 Loop time of 0.779716 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.554868669 -388.576571146 -388.576571146 Force two-norm initial, final = 1.00904 6.49836e-12 Force max component initial, final = 0.807258 3.58956e-12 Final line search alpha, max atom move = 1 3.58956e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6275 | 0.6275 | 0.6275 | 0.0 | 80.48 Neigh | 0.044639 | 0.044639 | 0.044639 | 0.0 | 5.73 Comm | 0.027033 | 0.027033 | 0.027033 | 0.0 | 3.47 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.14 Other | | 0.07932 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23790 -388.56919 -388.56919 444.99953 500.99212 153.56617 680.4403 -388.56919 0 23800 -388.57738 -388.57738 -36.649824 1.7941107 -75.722132 -36.021452 -388.57738 0 23900 -388.58464 -388.58464 -16.465688 -8.079482 -8.4296493 -32.887934 -388.58464 0 24000 -388.58472 -388.58472 -11.680015 -11.595262 -18.326885 -5.1178983 -388.58472 0 24100 -388.5848 -388.5848 -10.220809 -8.4959428 -16.335392 -5.8310915 -388.5848 0 24200 -388.58488 -388.58488 0.56110746 3.6541756 -2.4114036 0.44055042 -388.58488 0 24300 -388.58488 -388.58488 -1.4197115 0.32144807 -2.719782 -1.8608007 -388.58488 0 24400 -388.58489 -388.58489 -0.88042597 -0.56464853 -0.74702667 -1.3296027 -388.58489 0 24500 -388.58489 -388.58489 0.1136341 0.089961659 0.052713531 0.1982271 -388.58489 0 24600 -388.58489 -388.58489 0.14835202 0.15578422 0.074835396 0.21443646 -388.58489 0 24700 -388.58489 -388.58489 -0.085984147 -0.030584101 -0.20908064 -0.018287697 -388.58489 0 24800 -388.58489 -388.58489 -0.016595872 -0.030034742 -0.030050099 0.010297226 -388.58489 0 24900 -388.58489 -388.58489 0.0009376751 0.0011318678 0.00085881974 0.00082233772 -388.58489 0 25000 -388.58489 -388.58489 -1.4072171e-06 -1.7250182e-05 1.5300191e-06 1.1498512e-05 -388.58489 0 25100 -388.58489 -388.58489 8.1387333e-09 -1.9535947e-08 3.1788257e-09 4.0773322e-08 -388.58489 0 25200 -388.58489 -388.58489 -1.4275796e-10 7.0693911e-09 -5.270671e-09 -2.226994e-09 -388.58489 0 25222 -388.58489 -388.58489 -6.5165023e-10 -5.9590097e-10 -6.1417424e-10 -7.4487548e-10 -388.58489 0 Loop time of 0.993287 on 1 procs for 1432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.569190779 -388.5848865 -388.5848865 Force two-norm initial, final = 1.04707 1.75468e-12 Force max component initial, final = 0.813948 8.91119e-13 Final line search alpha, max atom move = 1 8.91119e-13 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77653 | 0.77653 | 0.77653 | 0.0 | 78.18 Neigh | 0.081298 | 0.081298 | 0.081298 | 0.0 | 8.18 Comm | 0.035282 | 0.035282 | 0.035282 | 0.0 | 3.55 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0013151 | 0.0013151 | 0.0013151 | 0.0 | 0.13 Other | | 0.09862 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25222 -388.60204 -388.60204 343.50652 412.84013 86.187397 531.49205 -388.60204 0 25300 -388.60767 -388.60767 18.402107 71.940539 40.084598 -56.818815 -388.60767 0 25400 -388.60795 -388.60795 -4.704239 -3.7688796 -6.8211518 -3.5226855 -388.60795 0 25500 -388.60796 -388.60796 0.32839814 -1.2020158 0.23479669 1.9524135 -388.60796 0 25600 -388.60796 -388.60796 0.042517781 0.07263669 0.15129539 -0.096378736 -388.60796 0 25700 -388.60796 -388.60796 -0.56994749 -0.52125036 -0.56780737 -0.62078475 -388.60796 0 25800 -388.60796 -388.60796 -0.034906193 0.0076874449 0.045092915 -0.15749894 -388.60796 0 25900 -388.60796 -388.60796 0.10970781 0.20160687 0.16055998 -0.033043423 -388.60796 0 26000 -388.60796 -388.60796 -0.00020408382 -0.0008784171 0.00062972688 -0.00036356125 -388.60796 0 26021 -388.60796 -388.60796 0.0046994621 0.0085642375 0.0039269629 0.0016071858 -388.60796 0 Loop time of 0.513645 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60204448 -388.607958242 -388.607958242 Force two-norm initial, final = 0.824723 1.14752e-05 Force max component initial, final = 0.636852 1.02683e-05 Final line search alpha, max atom move = 1 1.02683e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40254 | 0.40254 | 0.40254 | 0.0 | 78.37 Neigh | 0.04123 | 0.04123 | 0.04123 | 0.0 | 8.03 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 3.61 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.13 Other | | 0.05054 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 130 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26021 -388.62809 -388.62809 212.32397 264.77589 55.066376 317.12964 -388.62809 0 26100 -388.62972 -388.62972 -5.8917817 -1.1302507 -5.7261219 -10.818973 -388.62972 0 26200 -388.62976 -388.62976 -6.8386454 -7.3478877 -1.7728501 -11.395198 -388.62976 0 26300 -388.62977 -388.62977 -2.8066907 -2.0536369 -0.98443062 -5.3820045 -388.62977 0 26400 -388.62977 -388.62977 -0.15451822 -0.41901712 -0.11027332 0.065735766 -388.62977 0 26500 -388.62978 -388.62978 -0.01872023 0.003704229 0.0047647525 -0.064629671 -388.62978 0 26600 -388.62978 -388.62978 -0.018028738 -0.021566857 -0.0096034653 -0.022915891 -388.62978 0 26700 -388.62978 -388.62978 -0.0074307081 -0.0043387051 -0.0046759335 -0.013277486 -388.62978 0 26800 -388.62978 -388.62978 -1.2970943e-06 1.1124867e-06 -3.4523196e-06 -1.5514502e-06 -388.62978 0 26900 -388.62978 -388.62978 6.5591265e-08 -6.2800787e-08 8.3630228e-08 1.7594435e-07 -388.62978 0 26960 -388.62978 -388.62978 -1.6131947e-09 2.701494e-10 -7.5292632e-09 2.4195297e-09 -388.62978 0 Loop time of 0.643365 on 1 procs for 939 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 = -388.628085024 -388.629775167 -388.629775167 Force two-norm initial, final = 0.50649 1.14367e-11 Force max component initial, final = 0.380369 9.03608e-12 Final line search alpha, max atom move = 1 9.03608e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50686 | 0.50686 | 0.50686 | 0.0 | 78.78 Neigh | 0.046264 | 0.046264 | 0.046264 | 0.0 | 7.19 Comm | 0.023358 | 0.023358 | 0.023358 | 0.0 | 3.63 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.13 Other | | 0.06588 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 130 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26960 -388.64185 -388.64185 91.052806 109.5065 30.306138 133.34578 -388.64185 0 27000 -388.64215 -388.64215 -0.77803288 4.1134304 -3.1936972 -3.2538319 -388.64215 0 27100 -388.64216 -388.64216 -1.6770234 -1.7315892 -1.8033568 -1.4961242 -388.64216 0 27200 -388.64216 -388.64216 -0.29270908 -0.32065751 -0.23068661 -0.32678311 -388.64216 0 27300 -388.64216 -388.64216 -0.0020488827 -0.0033409117 0.028375568 -0.031181304 -388.64216 0 27357 -388.64216 -388.64216 -0.0062785772 -0.0067040272 -0.0058736396 -0.0062580648 -388.64216 0 Loop time of 0.243648 on 1 procs for 397 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 = -388.641849156 -388.642161714 -388.642161714 Force two-norm initial, final = 0.213314 1.35654e-05 Force max component initial, final = 0.160015 8.04579e-06 Final line search alpha, max atom move = 1 8.04579e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2024 | 0.2024 | 0.2024 | 0.0 | 83.07 Neigh | 0.0067818 | 0.0067818 | 0.0067818 | 0.0 | 2.78 Comm | 0.0083694 | 0.0083694 | 0.0083694 | 0.0 | 3.44 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.14 Other | | 0.0257 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 27357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27357 -388.64343 -388.64343 9.3301675 11.256527 3.1785875 13.555388 -388.64343 0 27400 -388.64343 -388.64343 -0.067092653 0.18962836 -0.13961726 -0.25128906 -388.64343 0 27500 -388.64343 -388.64343 0.019646926 -0.087650658 0.066348926 0.080242511 -388.64343 0 27600 -388.64343 -388.64343 -0.046004763 0.039091003 -0.0353207 -0.14178459 -388.64343 0 27700 -388.64343 -388.64343 0.016635138 0.01922439 -0.0050609039 0.035741929 -388.64343 0 27780 -388.64343 -388.64343 6.0561729e-05 -0.00023778454 -0.0017041606 0.0021236304 -388.64343 0 Loop time of 0.279483 on 1 procs for 423 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643430582 -388.643433747 -388.643433747 Force two-norm initial, final = 0.021794 3.36896e-06 Force max component initial, final = 0.0162699 2.54891e-06 Final line search alpha, max atom move = 1 2.54891e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23584 | 0.23584 | 0.23584 | 0.0 | 84.38 Neigh | 0.0018167 | 0.0018167 | 0.0018167 | 0.0 | 0.65 Comm | 0.0094755 | 0.0094755 | 0.0094755 | 0.0 | 3.39 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.15 Other | | 0.03188 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27780 -388.63329 -388.63329 -73.76819 -89.269743 -25.067975 -106.96685 -388.63329 0 27800 -388.63344 -388.63344 -0.88493448 -2.1151566 -9.0231558 8.483509 -388.63344 0 27900 -388.63348 -388.63348 -0.14109167 -1.417777 0.10916908 0.88533289 -388.63348 0 28000 -388.63348 -388.63348 0.080766985 0.12692101 0.11460019 0.00077976191 -388.63348 0 28100 -388.63348 -388.63348 -0.0028617185 0.0026518799 0.0047476338 -0.015984669 -388.63348 0 28200 -388.63348 -388.63348 4.6722122e-05 -0.037796858 0.0090546479 0.028882376 -388.63348 0 28300 -388.63348 -388.63348 -1.3721288e-07 2.5967076e-06 -2.0468918e-06 -9.6145448e-07 -388.63348 0 28400 -388.63348 -388.63348 -1.9920053e-07 -1.3299463e-07 4.111814e-07 -8.7578836e-07 -388.63348 0 28416 -388.63348 -388.63348 5.7709523e-09 2.2740405e-08 -4.0495047e-08 3.5067499e-08 -388.63348 0 Loop time of 0.421972 on 1 procs for 636 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.633285317 -388.633483357 -388.633483357 Force two-norm initial, final = 0.172312 7.96799e-11 Force max component initial, final = 0.12839 4.85959e-11 Final line search alpha, max atom move = 1 4.85959e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33992 | 0.33992 | 0.33992 | 0.0 | 80.56 Neigh | 0.020677 | 0.020677 | 0.020677 | 0.0 | 4.90 Comm | 0.015068 | 0.015068 | 0.015068 | 0.0 | 3.57 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.03 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.14 Other | | 0.04559 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28416 -388.61235 -388.61235 -164.12817 -206.92044 -51.054028 -234.41004 -388.61235 0 28500 -388.61335 -388.61335 2.2296381 6.244899 -4.1595071 4.6035223 -388.61335 0 28600 -388.61336 -388.61336 -0.15823077 -0.17717973 -0.10117537 -0.1963372 -388.61336 0 28700 -388.61336 -388.61336 -0.44929512 -0.42773442 -0.85596723 -0.064183707 -388.61336 0 28800 -388.61336 -388.61336 -0.10211351 -0.060078622 -0.14694904 -0.099312874 -388.61336 0 28900 -388.61336 -388.61336 -0.037612684 -0.11532249 0.00078651264 0.0016979286 -388.61336 0 29000 -388.61336 -388.61336 -0.0050563772 -0.011190056 -0.0021859799 -0.0017930957 -388.61336 0 29100 -388.61336 -388.61336 -0.00022446607 0.0010581656 9.2674365e-05 -0.0018242382 -388.61336 0 29200 -388.61336 -388.61336 1.5239253e-05 1.2735454e-05 1.8174399e-05 1.4807906e-05 -388.61336 0 29300 -388.61336 -388.61336 -1.1951968e-07 -9.675404e-08 -1.768567e-07 -8.4948311e-08 -388.61336 0 29320 -388.61336 -388.61336 -9.395498e-08 -1.3187692e-08 -1.8502133e-07 -8.3655923e-08 -388.61336 0 Loop time of 0.566454 on 1 procs for 904 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612345242 -388.61336167 -388.61336167 Force two-norm initial, final = 0.385506 2.50811e-10 Force max component initial, final = 0.28131 2.21937e-10 Final line search alpha, max atom move = 1 2.21937e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4661 | 0.4661 | 0.4661 | 0.0 | 82.28 Neigh | 0.018582 | 0.018582 | 0.018582 | 0.0 | 3.28 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 3.50 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.14 Other | | 0.06099 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 55 Dangerous builds = 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 : 29320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29320 -388.5853 -388.5853 -270.31347 -365.77678 -70.707673 -374.45596 -388.5853 0 29400 -388.58842 -388.58842 -1.6666332 -3.8526539 -1.7467971 0.59955139 -388.58842 0 29500 -388.58847 -388.58847 -1.8564025 -0.75537189 -2.9731904 -1.8406453 -388.58847 0 29600 -388.58847 -388.58847 -1.19837 -0.77793502 -1.6338292 -1.1833459 -388.58847 0 29700 -388.58847 -388.58847 -0.37284626 -0.5344707 -0.27526003 -0.30880805 -388.58847 0 29800 -388.58847 -388.58847 -0.26832161 -0.10472589 -0.4074994 -0.29273955 -388.58847 0 29900 -388.58847 -388.58847 -0.15305997 -0.28289127 0.12156539 -0.29785402 -388.58847 0 30000 -388.58847 -388.58847 -0.51382747 -0.22219855 -0.49602575 -0.82325811 -388.58847 0 30100 -388.58847 -388.58847 0.00044470204 0.0673834 -0.045360705 -0.020688589 -388.58847 0 30146 -388.58847 -388.58847 0.008432285 0.029375449 0.022503283 -0.026581878 -388.58847 0 Loop time of 0.591819 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.585296658 -388.588474786 -388.588474786 Force two-norm initial, final = 0.642088 5.50456e-05 Force max component initial, final = 0.449202 3.52244e-05 Final line search alpha, max atom move = 1 3.52244e-05 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48418 | 0.48418 | 0.48418 | 0.0 | 81.81 Neigh | 0.02136 | 0.02136 | 0.02136 | 0.0 | 3.61 Comm | 0.02035 | 0.02035 | 0.02035 | 0.0 | 3.44 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.14 Other | | 0.06495 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30146 -388.56241 -388.56241 -365.98711 -449.75047 -121.79312 -526.41774 -388.56241 0 30200 -388.57202 -388.57202 16.148878 16.003566 21.728237 10.714832 -388.57202 0 30300 -388.57293 -388.57293 0.79093278 0.44269582 0.72574223 1.2043603 -388.57293 0 30400 -388.57294 -388.57294 -0.59445109 -0.67397248 -0.43457121 -0.67480958 -388.57294 0 30500 -388.57294 -388.57294 -0.062876588 -0.079775036 -0.087955605 -0.020899122 -388.57294 0 30600 -388.57294 -388.57294 6.6884049e-06 0.00010726949 -0.00020008254 0.00011287826 -388.57294 0 30700 -388.57294 -388.57294 3.5169814e-06 4.1528699e-06 5.4227119e-06 9.7536238e-07 -388.57294 0 30800 -388.57294 -388.57294 -1.0326111e-09 1.1039152e-08 -1.180037e-08 -2.3366149e-09 -388.57294 0 30900 -388.57294 -388.57294 3.234235e-09 -5.6843886e-09 4.8050508e-09 1.0582043e-08 -388.57294 0 30911 -388.57294 -388.57294 -8.2146288e-10 -1.3989421e-09 -4.190164e-10 -6.464301e-10 -388.57294 0 Loop time of 0.547955 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.562406811 -388.572939555 -388.572939555 Force two-norm initial, final = 0.854951 2.67986e-12 Force max component initial, final = 0.631008 1.67462e-12 Final line search alpha, max atom move = 1 1.67462e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43722 | 0.43722 | 0.43722 | 0.0 | 79.79 Neigh | 0.032464 | 0.032464 | 0.032464 | 0.0 | 5.92 Comm | 0.019251 | 0.019251 | 0.019251 | 0.0 | 3.51 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.04 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.13 Other | | 0.05809 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30911 -388.57037 -388.57037 -454.53324 -487.94051 -173.85935 -701.79988 -388.57037 0 31000 -388.59171 -388.59171 31.21497 60.272824 19.329729 14.042357 -388.59171 0 31100 -388.59263 -388.59263 7.833749 13.541424 12.594846 -2.635023 -388.59263 0 31200 -388.59266 -388.59266 0.60161225 0.54547084 0.8264259 0.43294002 -388.59266 0 31300 -388.59266 -388.59266 -0.063460468 -1.3081646 -0.31845987 1.436243 -388.59266 0 31400 -388.59266 -388.59266 -0.1308422 -0.099946731 -0.095807731 -0.19677213 -388.59266 0 31500 -388.59266 -388.59266 -0.17295922 -0.22156286 -0.21650548 -0.080809321 -388.59266 0 31600 -388.59266 -388.59266 -0.17362374 -0.1167003 -0.18087638 -0.22329454 -388.59266 0 31700 -388.59266 -388.59266 -0.24537863 -0.24561439 -0.19271256 -0.29780894 -388.59266 0 31800 -388.59266 -388.59266 0.077812734 0.045199421 0.083386101 0.10485268 -388.59266 0 31900 -388.59266 -388.59266 -0.038697903 -0.044171276 -0.058079709 -0.013842724 -388.59266 0 32000 -388.59266 -388.59266 -0.0004294219 -0.0084024487 0.0085470726 -0.0014328896 -388.59266 0 32100 -388.59266 -388.59266 -0.00087402302 -0.00084048925 -0.00098896634 -0.00079261348 -388.59266 0 32200 -388.59266 -388.59266 -5.225591e-07 1.4411986e-06 -1.8571387e-07 -2.823162e-06 -388.59266 0 32201 -388.59266 -388.59266 3.3862769e-06 4.5118078e-06 2.6609006e-06 2.9861224e-06 -388.59266 0 Loop time of 0.940825 on 1 procs for 1290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.570368518 -388.592659202 -388.592659202 Force two-norm initial, final = 1.0631 8.18124e-09 Force max component initial, final = 0.839836 5.38581e-09 Final line search alpha, max atom move = 1 5.38581e-09 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75426 | 0.75426 | 0.75426 | 0.0 | 80.17 Neigh | 0.049494 | 0.049494 | 0.049494 | 0.0 | 5.26 Comm | 0.033568 | 0.033568 | 0.033568 | 0.0 | 3.57 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.15 Other | | 0.1019 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 Neighbor list builds = 139 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32201 -388.63712 -388.63712 -475.18094 -439.89049 -219.40524 -766.2471 -388.63712 0 32300 -388.65687 -388.65687 20.044715 53.645082 37.524766 -31.035704 -388.65687 0 32400 -388.65802 -388.65802 15.060763 40.642764 -5.4177626 9.9572871 -388.65802 0 32500 -388.6584 -388.6584 19.095683 24.513431 -9.3759438 42.149562 -388.6584 0 32600 -388.65888 -388.65888 -0.95463961 -9.5359418 -4.0391021 10.711125 -388.65888 0 32700 -388.65888 -388.65888 -0.9218399 -1.2329797 0.26297116 -1.7955112 -388.65888 0 32800 -388.65888 -388.65888 -0.5369992 -0.17263317 -1.3562463 -0.082118159 -388.65888 0 32900 -388.65888 -388.65888 -0.19165634 -0.38971786 0.057954391 -0.24320555 -388.65888 0 33000 -388.65888 -388.65888 -0.00026093467 -4.7108477e-05 -0.00020864802 -0.0005270475 -388.65888 0 33100 -388.65888 -388.65888 -3.7023799e-05 2.9588096e-05 -6.5455282e-05 -7.5204211e-05 -388.65888 0 33200 -388.65888 -388.65888 -2.1147394e-06 -2.44965e-06 -1.6386533e-06 -2.2559151e-06 -388.65888 0 33300 -388.65888 -388.65888 2.7228961e-08 2.6678876e-08 1.4451435e-08 4.0556571e-08 -388.65888 0 33366 -388.65888 -388.65888 2.2170209e-08 2.3614226e-08 3.0673889e-08 1.222251e-08 -388.65888 0 Loop time of 0.943473 on 1 procs for 1165 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 = -388.637116284 -388.658884294 -388.658884294 Force two-norm initial, final = 1.1152 4.84558e-11 Force max component initial, final = 0.914809 3.65614e-11 Final line search alpha, max atom move = 1 3.65614e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.698 | 0.698 | 0.698 | 0.0 | 73.98 Neigh | 0.11245 | 0.11245 | 0.11245 | 0.0 | 11.92 Comm | 0.036022 | 0.036022 | 0.036022 | 0.0 | 3.82 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.13 Other | | 0.09559 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 303 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33366 -388.73797 -388.73797 -463.27746 -369.12516 -204.54148 -816.16574 -388.73797 0 33400 -388.75035 -388.75035 -94.448515 -115.13675 -91.103295 -77.1055 -388.75035 0 33500 -388.75189 -388.75189 2.1549847 -1.2128011 4.5084312 3.1693241 -388.75189 0 33600 -388.75193 -388.75193 -1.2933932 0.19512576 -2.3383851 -1.7369202 -388.75193 0 33700 -388.75193 -388.75193 -1.4590395 -3.1000986 -1.466467 0.18944713 -388.75193 0 33800 -388.75194 -388.75194 0.049009264 0.29961364 -0.077424259 -0.075161585 -388.75194 0 33900 -388.75194 -388.75194 0.14356422 0.28712172 0.20536756 -0.061796616 -388.75194 0 34000 -388.75194 -388.75194 0.026201368 0.030700219 0.038777039 0.0091268474 -388.75194 0 34100 -388.75194 -388.75194 0.0013195968 -0.0056722653 0.013786333 -0.0041552769 -388.75194 0 34200 -388.75194 -388.75194 2.5138692e-05 2.3898858e-05 2.7254008e-05 2.4263209e-05 -388.75194 0 34221 -388.75194 -388.75194 -9.3589235e-06 -1.4507554e-05 5.4013711e-06 -1.8970588e-05 -388.75194 0 Loop time of 0.640303 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.73796725 -388.751938715 -388.751938715 Force two-norm initial, final = 1.1318 3.18649e-08 Force max component initial, final = 0.972886 2.26151e-08 Final line search alpha, max atom move = 1 2.26151e-08 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49428 | 0.49428 | 0.49428 | 0.0 | 77.19 Neigh | 0.055707 | 0.055707 | 0.055707 | 0.0 | 8.70 Comm | 0.023426 | 0.023426 | 0.023426 | 0.0 | 3.66 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.13 Other | | 0.0659 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 151 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34221 -388.84907 -388.84907 -472.63442 -326.60016 -161.74424 -929.55886 -388.84907 0 34300 -388.86275 -388.86275 1.2092736 2.4153219 2.0454313 -0.83293243 -388.86275 0 34400 -388.86285 -388.86285 -2.8198718 -6.0905134 -0.47235111 -1.8967507 -388.86285 0 34500 -388.86287 -388.86287 0.71939918 0.96543517 1.6651138 -0.47235147 -388.86287 0 34600 -388.86287 -388.86287 1.408338 1.329991 1.3915876 1.5034355 -388.86287 0 34700 -388.86287 -388.86287 -0.023219265 -0.045520071 -0.0062669307 -0.017870794 -388.86287 0 34800 -388.86287 -388.86287 -0.00068424914 -0.00025376866 -0.00093494031 -0.00086403843 -388.86287 0 34900 -388.86287 -388.86287 -2.4725785e-06 -1.8268054e-06 -2.9907006e-06 -2.6002294e-06 -388.86287 0 35000 -388.86287 -388.86287 1.7919102e-08 4.1077267e-08 1.0531904e-08 2.1481337e-09 -388.86287 0 35094 -388.86287 -388.86287 2.3534187e-08 1.5483861e-08 3.4185977e-08 2.0932723e-08 -388.86287 0 Loop time of 0.635945 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.84907272 -388.862873744 -388.862873744 Force two-norm initial, final = 1.22846 5.47888e-11 Force max component initial, final = 1.10691 4.06696e-11 Final line search alpha, max atom move = 1 4.06696e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50379 | 0.50379 | 0.50379 | 0.0 | 79.22 Neigh | 0.039956 | 0.039956 | 0.039956 | 0.0 | 6.28 Comm | 0.023011 | 0.023011 | 0.023011 | 0.0 | 3.62 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.13 Other | | 0.06822 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35094 -388.97561 -388.97561 -493.78966 -327.8534 -148.08611 -1005.4295 -388.97561 0 35100 -388.98442 -388.98442 -159.05596 -142.21156 -288.17516 -46.781165 -388.98442 0 35200 -388.98956 -388.98956 2.0229238 -2.9653758 3.4968176 5.5373297 -388.98956 0 35300 -388.98957 -388.98957 -2.2216693 1.0359093 -4.1896274 -3.5112898 -388.98957 0 35400 -388.98958 -388.98958 -2.0798679 -2.3548849 0.57699124 -4.4617101 -388.98958 0 35500 -388.98958 -388.98958 -0.8264052 -1.9067614 -0.061181798 -0.51127245 -388.98958 0 35600 -388.98958 -388.98958 -0.25664288 -0.24664113 -0.22085342 -0.30243409 -388.98958 0 35700 -388.98958 -388.98958 0.24635985 0.1743672 0.34104401 0.22366834 -388.98958 0 35800 -388.98958 -388.98958 -0.043185127 -0.04456499 -0.043671425 -0.041318966 -388.98958 0 35900 -388.98958 -388.98958 2.2823966e-06 -0.00010032925 0.00011854202 -1.1365581e-05 -388.98958 0 36000 -388.98958 -388.98958 -3.2272868e-08 -5.0074219e-08 1.0771965e-07 -1.5446404e-07 -388.98958 0 36040 -388.98958 -388.98958 -3.0708608e-09 -1.4134255e-09 -5.0709761e-09 -2.7281809e-09 -388.98958 0 Loop time of 0.686527 on 1 procs for 946 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.975614996 -388.989578842 -388.989578842 Force two-norm initial, final = 1.31285 2.37132e-11 Force max component initial, final = 1.19611 6.02705e-12 Final line search alpha, max atom move = 1 6.02705e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5484 | 0.5484 | 0.5484 | 0.0 | 79.88 Neigh | 0.037717 | 0.037717 | 0.037717 | 0.0 | 5.49 Comm | 0.024571 | 0.024571 | 0.024571 | 0.0 | 3.58 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.03 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.14 Other | | 0.07468 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 114 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36040 -389.11367 -389.11367 -459.39347 -282.51139 -111.69146 -983.97757 -389.11367 0 36100 -389.1252 -389.1252 -7.6694607 13.511131 2.2080488 -38.727562 -389.1252 0 36200 -389.12555 -389.12555 0.83519376 1.5542016 0.96992501 -0.018545337 -389.12555 0 36300 -389.12556 -389.12556 0.83896702 1.9931871 1.0052001 -0.48148613 -389.12556 0 36400 -389.12556 -389.12556 0.12135919 -0.30000387 0.42015372 0.24392772 -389.12556 0 36500 -389.12556 -389.12556 -0.15535792 -0.14597545 -0.20001929 -0.12007901 -389.12556 0 36600 -389.12556 -389.12556 -0.29681468 0.17617828 -0.69080269 -0.37581963 -389.12556 0 36700 -389.12556 -389.12556 -0.076799892 -0.13847869 0.12166119 -0.21358218 -389.12556 0 36800 -389.12556 -389.12556 -0.00015485101 0.00737304 -0.0061142822 -0.0017233108 -389.12556 0 36900 -389.12556 -389.12556 1.4278054e-06 6.2264779e-06 -3.2474328e-07 -1.6183185e-06 -389.12556 0 37000 -389.12556 -389.12556 3.0860146e-07 3.2519915e-07 3.0333915e-07 2.9726609e-07 -389.12556 0 37100 -389.12556 -389.12556 5.4288797e-10 1.0140241e-09 -1.7554392e-09 2.370079e-09 -389.12556 0 37143 -389.12556 -389.12556 -1.3109588e-09 -1.4720622e-09 -8.636974e-10 -1.5971169e-09 -389.12556 0 Loop time of 0.785591 on 1 procs for 1103 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113667255 -389.125558116 -389.125558116 Force two-norm initial, final = 1.2671 3.36891e-12 Force max component initial, final = 1.16951 1.89857e-12 Final line search alpha, max atom move = 1 1.89857e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62597 | 0.62597 | 0.62597 | 0.0 | 79.68 Neigh | 0.044412 | 0.044412 | 0.044412 | 0.0 | 5.65 Comm | 0.028361 | 0.028361 | 0.028361 | 0.0 | 3.61 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.14 Other | | 0.08555 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 120 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37143 -389.25136 -389.25136 -365.56551 -167.76954 -71.245603 -857.68139 -389.25136 0 37200 -389.25964 -389.25964 6.9965963 23.858695 15.003075 -17.871981 -389.25964 0 37300 -389.2601 -389.2601 -3.1044158 2.7091148 -7.2987131 -4.7236492 -389.2601 0 37400 -389.26011 -389.26011 -2.3415117 -2.5648313 -0.48479014 -3.9749137 -389.26011 0 37500 -389.26012 -389.26012 -0.24127425 -15.145739 1.7083824 12.713534 -389.26012 0 37600 -389.26012 -389.26012 -0.20154634 -0.18159007 -0.23225162 -0.19079733 -389.26012 0 37700 -389.26012 -389.26012 0.0031777164 -0.0059397663 0.002783175 0.012689741 -389.26012 0 37800 -389.26012 -389.26012 -5.132796e-05 0.00027436123 5.8434833e-06 -0.00043418859 -389.26012 0 37900 -389.26012 -389.26012 -2.9226221e-05 -2.9435139e-05 -2.8887915e-05 -2.9355609e-05 -389.26012 0 38000 -389.26012 -389.26012 6.610975e-08 7.4245061e-08 6.4176945e-08 5.9907242e-08 -389.26012 0 38046 -389.26012 -389.26012 -8.8264518e-09 -7.9807449e-09 -1.3004177e-08 -5.4944338e-09 -389.26012 0 Loop time of 0.700871 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251364498 -389.260121183 -389.260121183 Force two-norm initial, final = 1.08323 2.06107e-11 Force max component initial, final = 1.01862 1.54359e-11 Final line search alpha, max atom move = 1 1.54359e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54566 | 0.54566 | 0.54566 | 0.0 | 77.85 Neigh | 0.053859 | 0.053859 | 0.053859 | 0.0 | 7.68 Comm | 0.025604 | 0.025604 | 0.025604 | 0.0 | 3.65 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.13 Other | | 0.07465 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 138 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38046 -389.37459 -389.37459 -224.62702 8.3120056 -7.3449084 -674.84816 -389.37459 0 38100 -389.37985 -389.37985 -21.597967 -4.6093763 12.462 -72.646526 -389.37985 0 38200 -389.38009 -389.38009 2.2058971 2.1847034 2.5002723 1.9327158 -389.38009 0 38300 -389.3801 -389.3801 1.9208591 1.4569692 3.4415837 0.86402441 -389.3801 0 38400 -389.3801 -389.3801 -1.2724468 -3.5583415 -1.5487504 1.2897515 -389.3801 0 38500 -389.38012 -389.38012 0.06593839 0.066332035 0.10434234 0.027140793 -389.38012 0 38600 -389.38012 -389.38012 0.070261383 0.051891865 0.082696573 0.076195711 -389.38012 0 38700 -389.38012 -389.38012 0.0076158835 0.005165368 0.011334557 0.0063477254 -389.38012 0 38800 -389.38012 -389.38012 0.0099515001 0.0094580933 0.010030496 0.010365911 -389.38012 0 38900 -389.38012 -389.38012 1.4712951e-06 -1.8873394e-06 3.2752229e-06 3.0260017e-06 -389.38012 0 38905 -389.38012 -389.38012 -5.0019374e-06 -7.6825199e-06 -3.7412089e-06 -3.5820833e-06 -389.38012 0 Loop time of 0.625897 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374590497 -389.380118381 -389.380118381 Force two-norm initial, final = 0.837166 2.50148e-08 Force max component initial, final = 0.801044 9.11315e-09 Final line search alpha, max atom move = 1 9.11315e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50496 | 0.50496 | 0.50496 | 0.0 | 80.68 Neigh | 0.029804 | 0.029804 | 0.029804 | 0.0 | 4.76 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 3.49 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.14 Other | | 0.06821 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38905 -389.47162 -389.47162 -130.08774 79.548391 30.32181 -500.13343 -389.47162 0 39000 -389.47481 -389.47481 -2.31607 -6.816802 -0.64145617 0.51004815 -389.47481 0 39100 -389.47482 -389.47482 -1.2971582 -1.1529003 -3.358635 0.62006081 -389.47482 0 39200 -389.47483 -389.47483 -2.3166768 -4.9382527 -1.3087439 -0.70303395 -389.47483 0 39300 -389.47483 -389.47483 -0.051576441 -0.18737248 -0.67947906 0.71212221 -389.47483 0 39400 -389.47483 -389.47483 -0.012666087 -0.012173338 -0.012181815 -0.013643108 -389.47483 0 39500 -389.47483 -389.47483 0.00048060945 0.00042975054 0.00044789377 0.00056418404 -389.47483 0 39600 -389.47483 -389.47483 -3.2078607e-05 -3.122788e-05 -5.8030349e-06 -5.9204906e-05 -389.47483 0 39696 -389.47483 -389.47483 -2.5923856e-07 -1.5611217e-07 -1.4276636e-07 -4.7883716e-07 -389.47483 0 Loop time of 0.575346 on 1 procs for 791 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47162072 -389.474832785 -389.474832785 Force two-norm initial, final = 0.629552 6.22519e-10 Force max component initial, final = 0.593479 5.68425e-10 Final line search alpha, max atom move = 1 5.68425e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46915 | 0.46915 | 0.46915 | 0.0 | 81.54 Neigh | 0.02136 | 0.02136 | 0.02136 | 0.0 | 3.71 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 3.50 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.14 Other | | 0.06376 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39696 -389.53781 -389.53781 -84.175541 39.520919 50.558924 -342.60647 -389.53781 0 39700 -389.53847 -389.53847 -459.98262 -578.263 -579.14968 -222.5352 -389.53847 0 39800 -389.53945 -389.53945 -3.0917267 -4.9140839 -1.6515342 -2.7095621 -389.53945 0 39900 -389.53945 -389.53945 -0.15970194 -0.77766238 -0.59064398 0.88920055 -389.53945 0 40000 -389.53945 -389.53945 0.55412605 0.47714061 0.29304688 0.89219065 -389.53945 0 40100 -389.53945 -389.53945 -0.0071889187 -0.0029390158 -0.015681125 -0.002946615 -389.53945 0 40200 -389.53945 -389.53945 -0.0025537116 -0.0021250509 -0.003116509 -0.0024195748 -389.53945 0 40300 -389.53945 -389.53945 -1.2966982e-06 -1.7738591e-06 4.8133783e-06 -6.929614e-06 -389.53945 0 40400 -389.53945 -389.53945 -5.4854239e-09 -1.2834197e-07 3.835137e-07 -2.71628e-07 -389.53945 0 40484 -389.53945 -389.53945 -1.6320221e-08 -1.6752282e-08 -9.1448285e-09 -2.3063554e-08 -389.53945 0 Loop time of 0.538413 on 1 procs for 788 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.537814573 -389.539449595 -389.539449595 Force two-norm initial, final = 0.433174 3.6492e-11 Force max component initial, final = 0.406486 2.73717e-11 Final line search alpha, max atom move = 1 2.73717e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43731 | 0.43731 | 0.43731 | 0.0 | 81.22 Neigh | 0.021237 | 0.021237 | 0.021237 | 0.0 | 3.94 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 3.53 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.15 Other | | 0.05989 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14746 ave 14746 max 14746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14746 Ave neighs/atom = 127.121 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40484 -389.57343 -389.57343 -22.272644 29.083703 64.206822 -160.10846 -389.57343 0 40500 -389.57376 -389.57376 -5.9105042 18.435988 3.3717262 -39.539227 -389.57376 0 40600 -389.57382 -389.57382 -1.5480999 -0.83366801 -1.8447414 -1.9658903 -389.57382 0 40700 -389.57382 -389.57382 -1.1586344 -1.5831439 -1.4640047 -0.42875471 -389.57382 0 40800 -389.57382 -389.57382 -1.20686 -1.1218115 -0.96868531 -1.5300833 -389.57382 0 40900 -389.57383 -389.57383 -0.047241232 -0.1743238 0.34388262 -0.31128252 -389.57383 0 41000 -389.57383 -389.57383 -0.047276335 0.022400056 0.13418305 -0.29841211 -389.57383 0 41100 -389.57383 -389.57383 -0.25047496 -0.16187339 -0.21275101 -0.37680048 -389.57383 0 41200 -389.57383 -389.57383 -0.056576944 0.20897975 -0.65330474 0.27459415 -389.57383 0 41300 -389.57383 -389.57383 -0.00017839024 -0.00021171149 -0.00020686239 -0.00011659683 -389.57383 0 41400 -389.57383 -389.57383 -2.0120811e-07 -6.4956008e-06 3.6463553e-06 2.2456212e-06 -389.57383 0 41500 -389.57383 -389.57383 -2.2329133e-08 -1.9491896e-07 9.1750877e-08 3.6180683e-08 -389.57383 0 41567 -389.57383 -389.57383 -4.5213573e-09 -4.7495279e-09 -4.0428871e-09 -4.7716569e-09 -389.57383 0 Loop time of 0.754316 on 1 procs for 1083 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.573425423 -389.573825526 -389.573825526 Force two-norm initial, final = 0.216485 1.13249e-11 Force max component initial, final = 0.189941 5.6618e-12 Final line search alpha, max atom move = 1 5.6618e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62196 | 0.62196 | 0.62196 | 0.0 | 82.45 Neigh | 0.019078 | 0.019078 | 0.019078 | 0.0 | 2.53 Comm | 0.026352 | 0.026352 | 0.026352 | 0.0 | 3.49 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.15 Other | | 0.0856 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41567 -389.58245 -389.58245 9.7460888 -11.01515 61.39071 -21.137293 -389.58245 0 41600 -389.58245 -389.58245 2.1387426 1.0687933 1.2307047 4.1167298 -389.58245 0 41678 -389.58245 -389.58245 0.11410013 0.072092348 0.10950063 0.16070742 -389.58245 0 Loop time of 0.0704222 on 1 procs for 111 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.582445968 -389.582453595 -389.582453595 Force two-norm initial, final = 0.078279 0.000283667 Force max component initial, final = 0.0728276 0.000190657 Final line search alpha, max atom move = 1 0.000190657 Iterations, force evaluations = 111 222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058893 | 0.058893 | 0.058893 | 0.0 | 83.63 Neigh | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 1.73 Comm | 0.0024128 | 0.0024128 | 0.0024128 | 0.0 | 3.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.14 Other | | 0.007775 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41678 -389.57929 -389.57929 -7.815502 -4.5269968 -18.781236 -0.13827261 -389.57929 0 41700 -389.57929 -389.57929 -0.037396793 -0.093064119 -0.0076987244 -0.011427537 -389.57929 0 41800 -389.57929 -389.57929 -0.038706656 -0.011195599 -0.030878365 -0.074046004 -389.57929 0 41900 -389.57929 -389.57929 -0.0014899061 -0.0030534173 -0.0029379011 0.0015216001 -389.57929 0 42000 -389.57929 -389.57929 -0.0001340284 -7.3144153e-05 -7.1273711e-06 -0.00032181367 -389.57929 0 42100 -389.57929 -389.57929 -1.3643813e-07 -1.3953715e-07 -1.4389417e-07 -1.2588306e-07 -389.57929 0 42200 -389.57929 -389.57929 -8.3228735e-09 -7.4439488e-09 -8.493317e-09 -9.0313548e-09 -389.57929 0 42286 -389.57929 -389.57929 1.7626248e-09 6.9819593e-10 1.8442497e-09 2.7454287e-09 -389.57929 0 Loop time of 0.406285 on 1 procs for 608 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.579293937 -389.579294283 -389.579294283 Force two-norm initial, final = 0.0229531 4.08562e-12 Force max component initial, final = 0.0222804 3.25688e-12 Final line search alpha, max atom move = 1 3.25688e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34495 | 0.34495 | 0.34495 | 0.0 | 84.90 Neigh | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.23 Comm | 0.013602 | 0.013602 | 0.013602 | 0.0 | 3.35 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.14 Other | | 0.04614 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42286 -389.5686 -389.5686 -14.022632 -110.76788 42.942868 25.757113 -389.5686 0 42300 -389.56862 -389.56862 -9.729845 -3.8566805 -8.9840938 -16.348761 -389.56862 0 42400 -389.56862 -389.56862 -0.32212129 -0.36210304 -0.48147172 -0.12278913 -389.56862 0 42500 -389.56862 -389.56862 -0.10132144 0.041754303 -0.099970729 -0.24574789 -389.56862 0 42600 -389.56862 -389.56862 -0.010512439 -0.015266635 -0.0034504843 -0.012820199 -389.56862 0 42700 -389.56862 -389.56862 -0.013201814 -0.020415287 -0.028555019 0.0093648651 -389.56862 0 42800 -389.56862 -389.56862 -0.0015956401 -0.0015678755 -0.0016591026 -0.0015599423 -389.56862 0 42900 -389.56862 -389.56862 -0.00044908469 -0.00034004972 -0.00058242713 -0.00042477721 -389.56862 0 43000 -389.56862 -389.56862 -2.176888e-05 -5.3853726e-05 -2.0371641e-05 8.9187248e-06 -389.56862 0 43100 -389.56862 -389.56862 9.8924429e-08 1.0125072e-07 8.5338625e-08 1.1018394e-07 -389.56862 0 43192 -389.56862 -389.56862 1.5419653e-09 -1.4767651e-09 -8.175912e-09 1.4278573e-08 -389.56862 0 Loop time of 0.641222 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.568599646 -389.568619245 -389.568619245 Force two-norm initial, final = 0.144383 2.13164e-11 Force max component initial, final = 0.131404 1.69374e-11 Final line search alpha, max atom move = 1 1.69374e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5406 | 0.5406 | 0.5406 | 0.0 | 84.31 Neigh | 0.0037663 | 0.0037663 | 0.0037663 | 0.0 | 0.59 Comm | 0.021548 | 0.021548 | 0.021548 | 0.0 | 3.36 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.14 Other | | 0.07422 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43192 -389.54549 -389.54549 -50.310144 -195.51745 19.283786 25.303229 -389.54549 0 43200 -389.54553 -389.54553 -1.3011654 -0.84299829 -1.5318214 -1.5286764 -389.54553 0 43300 -389.54553 -389.54553 -0.19102289 -0.031941899 -0.33185613 -0.20927064 -389.54553 0 43400 -389.54553 -389.54553 -0.075920762 -0.21076099 -0.06037444 0.043373147 -389.54553 0 43500 -389.54553 -389.54553 -0.0079729539 -0.0028467158 -0.0023235719 -0.018748574 -389.54553 0 43600 -389.54553 -389.54553 -0.00015166416 -0.00020904717 -0.0001889881 -5.6957197e-05 -389.54553 0 43700 -389.54553 -389.54553 -1.245694e-07 -1.7716135e-07 -3.2311325e-07 1.2656639e-07 -389.54553 0 43800 -389.54553 -389.54553 5.5921403e-09 1.4070182e-08 6.9555384e-09 -4.2492991e-09 -389.54553 0 43850 -389.54553 -389.54553 -7.8283492e-10 -1.2989616e-09 -1.3341198e-09 2.8457666e-10 -389.54553 0 Loop time of 0.430288 on 1 procs for 658 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545491123 -389.545528769 -389.545528769 Force two-norm initial, final = 0.235119 4.757e-12 Force max component initial, final = 0.231938 1.58238e-12 Final line search alpha, max atom move = 1 1.58238e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36625 | 0.36625 | 0.36625 | 0.0 | 85.12 Neigh | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.15 Comm | 0.014277 | 0.014277 | 0.014277 | 0.0 | 3.32 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.16 Other | | 0.04827 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 43850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43850 -389.51604 -389.51604 -59.833278 -221.52397 -2.8234164 44.847549 -389.51604 0 43900 -389.51609 -389.51609 -1.3967598 -1.7348407 -2.637493 0.18205433 -389.51609 0 44000 -389.5161 -389.5161 -0.84456176 -2.0306992 0.047339071 -0.55032518 -389.5161 0 44100 -389.5161 -389.5161 -0.40398714 -0.83664569 0.11351656 -0.48883229 -389.5161 0 44200 -389.5161 -389.5161 -0.10102335 -0.11540444 0.012801526 -0.20046714 -389.5161 0 44300 -389.5161 -389.5161 -0.0016088975 -0.0018863089 -0.001713955 -0.0012264286 -389.5161 0 44400 -389.5161 -389.5161 -5.708084e-05 -5.9991923e-05 -9.0129911e-05 -2.1120686e-05 -389.5161 0 44500 -389.5161 -389.5161 -3.1581504e-09 1.6841709e-08 -1.5910318e-08 -1.0405842e-08 -389.5161 0 44556 -389.5161 -389.5161 -6.9900623e-09 -6.3734377e-09 -8.4071452e-09 -6.1896039e-09 -389.5161 0 Loop time of 0.509214 on 1 procs for 706 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516042625 -389.516096685 -389.516096685 Force two-norm initial, final = 0.268388 1.59122e-11 Force max component initial, final = 0.262771 9.97101e-12 Final line search alpha, max atom move = 1 9.97101e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43154 | 0.43154 | 0.43154 | 0.0 | 84.75 Neigh | 0.0022781 | 0.0022781 | 0.0022781 | 0.0 | 0.45 Comm | 0.016879 | 0.016879 | 0.016879 | 0.0 | 3.31 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.15 Other | | 0.05762 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44556 -389.48434 -389.48434 -34.519255 -168.88158 -17.331453 82.655273 -389.48434 0 44600 -389.48442 -389.48442 3.2840186 7.7428252 1.9539398 0.15529076 -389.48442 0 44700 -389.48442 -389.48442 1.7420279 1.1080254 0.70072539 3.417333 -389.48442 0 44800 -389.48442 -389.48442 0.69204349 -0.11449177 0.65061137 1.5400109 -389.48442 0 44900 -389.48442 -389.48442 0.21962241 -0.0099108432 0.40768216 0.26109593 -389.48442 0 45000 -389.48442 -389.48442 -0.0062683667 -0.0086610828 -0.0027943996 -0.0073496179 -389.48442 0 45041 -389.48442 -389.48442 0.021407396 0.019324886 0.018219707 0.026677596 -389.48442 0 Loop time of 0.351815 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484337738 -389.484423581 -389.484423581 Force two-norm initial, final = 0.225353 4.4858e-05 Force max component initial, final = 0.20031 3.16358e-05 Final line search alpha, max atom move = 1 3.16358e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29589 | 0.29589 | 0.29589 | 0.0 | 84.10 Neigh | 0.0036788 | 0.0036788 | 0.0036788 | 0.0 | 1.05 Comm | 0.011812 | 0.011812 | 0.011812 | 0.0 | 3.36 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.14 Other | | 0.03985 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 45041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45041 -389.45441 -389.45441 -1.6561703 -84.540943 -29.059871 108.6323 -389.45441 0 45100 -389.45451 -389.45451 0.97580404 0.43654185 2.1786088 0.31226151 -389.45451 0 45200 -389.45452 -389.45452 0.10402438 0.05027302 0.088355377 0.17344474 -389.45452 0 45300 -389.45452 -389.45452 0.030512362 0.038999105 -0.01320823 0.065746211 -389.45452 0 45400 -389.45452 -389.45452 0.003803734 0.031945333 -0.11137557 0.090841444 -389.45452 0 45500 -389.45452 -389.45452 -0.003563178 -0.0030771299 -0.0041978796 -0.0034145243 -389.45452 0 45600 -389.45452 -389.45452 -5.1803615e-07 -1.1019426e-07 -5.7031813e-07 -8.7359607e-07 -389.45452 0 45641 -389.45452 -389.45452 1.1052806e-07 1.6376757e-07 -3.302129e-08 2.008379e-07 -389.45452 0 Loop time of 0.441244 on 1 procs for 600 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454412523 -389.454516345 -389.454516345 Force two-norm initial, final = 0.169393 4.57897e-10 Force max component initial, final = 0.128842 2.38164e-10 Final line search alpha, max atom move = 1 2.38164e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36467 | 0.36467 | 0.36467 | 0.0 | 82.64 Neigh | 0.011759 | 0.011759 | 0.011759 | 0.0 | 2.66 Comm | 0.014998 | 0.014998 | 0.014998 | 0.0 | 3.40 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.15 Other | | 0.04905 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 45641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45641 -389.42975 -389.42975 26.54424 -4.3426059 -38.514268 122.48959 -389.42975 0 45700 -389.42985 -389.42985 -1.3721863 -4.4072183 0.43184444 -0.14118509 -389.42985 0 45800 -389.42986 -389.42986 -0.065054301 -0.043122224 -0.066386677 -0.085654003 -389.42986 0 45900 -389.42986 -389.42986 -0.087175461 -0.094963748 -0.11653038 -0.050032257 -389.42986 0 46000 -389.42986 -389.42986 -7.6795635e-05 -0.0071969173 -0.0029869947 0.009953525 -389.42986 0 46100 -389.42986 -389.42986 1.7906364e-05 0.00011087544 -6.4602006e-05 7.4456603e-06 -389.42986 0 46200 -389.42986 -389.42986 6.4589499e-07 8.3014124e-07 4.0472751e-07 7.0281623e-07 -389.42986 0 46212 -389.42986 -389.42986 1.0731142e-07 7.4658116e-07 5.2991885e-07 -9.5456573e-07 -389.42986 0 Loop time of 0.380859 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429749873 -389.42985604 -389.42985604 Force two-norm initial, final = 0.154673 1.608e-09 Force max component initial, final = 0.145276 1.13202e-09 Final line search alpha, max atom move = 1 1.13202e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31995 | 0.31995 | 0.31995 | 0.0 | 84.01 Neigh | 0.0053093 | 0.0053093 | 0.0053093 | 0.0 | 1.39 Comm | 0.012809 | 0.012809 | 0.012809 | 0.0 | 3.36 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.14 Other | | 0.04217 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 46212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46212 -389.41001 -389.41001 47.464093 36.73149 -39.215616 144.87641 -389.41001 0 46300 -389.41014 -389.41014 1.5003107 -4.084994 1.9623945 6.6235316 -389.41014 0 46400 -389.41014 -389.41014 1.866216 1.1359707 3.0954354 1.3672418 -389.41014 0 46500 -389.41014 -389.41014 0.80378093 -0.0051782545 2.4130272 0.0034937985 -389.41014 0 46600 -389.41014 -389.41014 -0.45617517 0.73984358 -0.9066136 -1.2017555 -389.41014 0 46700 -389.41014 -389.41014 0.00057354968 -0.070547222 0.0068031294 0.065464741 -389.41014 0 46800 -389.41014 -389.41014 0.0012055978 0.001159006 0.0019440586 0.00051372888 -389.41014 0 46900 -389.41014 -389.41014 2.8511528e-07 2.1104198e-05 -7.2022655e-06 -1.3046587e-05 -389.41014 0 47000 -389.41014 -389.41014 7.8203465e-08 -2.4119018e-08 1.1492162e-07 1.4380779e-07 -389.41014 0 47100 -389.41014 -389.41014 -8.371006e-09 -1.349908e-08 4.5842819e-09 -1.619822e-08 -389.41014 0 47135 -389.41014 -389.41014 2.5646947e-08 2.7329404e-08 1.7620147e-08 3.1991291e-08 -389.41014 0 Loop time of 0.643042 on 1 procs for 923 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410006858 -389.410142251 -389.410142251 Force two-norm initial, final = 0.185182 5.6043e-11 Force max component initial, final = 0.171834 3.79402e-11 Final line search alpha, max atom move = 1 3.79402e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53229 | 0.53229 | 0.53229 | 0.0 | 82.78 Neigh | 0.016775 | 0.016775 | 0.016775 | 0.0 | 2.61 Comm | 0.021916 | 0.021916 | 0.021916 | 0.0 | 3.41 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.14 Other | | 0.07098 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47135 -389.39297 -389.39297 67.881031 62.577624 -23.283321 164.34879 -389.39297 0 47200 -389.39313 -389.39313 0.96206783 0.9940604 0.85051336 1.0416298 -389.39313 0 47300 -389.39313 -389.39313 0.38753225 0.60296838 0.12033197 0.43929639 -389.39313 0 47400 -389.39313 -389.39313 0.50008211 0.24113464 0.5620645 0.6970472 -389.39313 0 47500 -389.39313 -389.39313 0.26742038 0.16670225 0.32812092 0.30743796 -389.39313 0 47600 -389.39313 -389.39313 0.00027062233 2.3521399e-05 -0.010665848 0.011454193 -389.39313 0 47700 -389.39313 -389.39313 0.00085766787 0.0010589654 0.0012658673 0.00024817092 -389.39313 0 47740 -389.39313 -389.39313 0.00026362617 0.00024670957 0.00029888025 0.00024528868 -389.39313 0 Loop time of 0.451292 on 1 procs for 605 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392966478 -389.393130102 -389.393130102 Force two-norm initial, final = 0.212014 6.14667e-07 Force max component initial, final = 0.194942 3.54602e-07 Final line search alpha, max atom move = 1 3.54602e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37479 | 0.37479 | 0.37479 | 0.0 | 83.05 Neigh | 0.0093174 | 0.0093174 | 0.0093174 | 0.0 | 2.06 Comm | 0.015338 | 0.015338 | 0.015338 | 0.0 | 3.40 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.14 Other | | 0.05106 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47740 -389.37705 -389.37705 29.892935 -62.533133 3.7013923 148.51055 -389.37705 0 47800 -389.37717 -389.37717 5.9163445 9.7401845 -0.54280555 8.5516545 -389.37717 0 47900 -389.37717 -389.37717 1.1471001 1.9463545 -0.06203963 1.5569855 -389.37717 0 48000 -389.37717 -389.37717 0.21608906 0.075119053 0.38244323 0.19070488 -389.37717 0 48100 -389.37717 -389.37717 -0.067924815 0.11664039 0.00057463258 -0.32098947 -389.37717 0 48200 -389.37717 -389.37717 -0.0038278906 -0.0032100288 -0.004458466 -0.003815177 -389.37717 0 48300 -389.37717 -389.37717 -1.6344409e-06 -1.0788816e-05 2.381219e-06 3.504274e-06 -389.37717 0 48400 -389.37717 -389.37717 -2.489333e-08 -1.8954082e-08 -3.0077637e-08 -2.5648272e-08 -389.37717 0 48442 -389.37717 -389.37717 -4.0049998e-09 -3.8166793e-09 -7.3478728e-10 -7.4635329e-09 -389.37717 0 Loop time of 0.491958 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377046818 -389.377173955 -389.377173955 Force two-norm initial, final = 0.191997 1.082e-11 Force max component initial, final = 0.176172 8.85233e-12 Final line search alpha, max atom move = 1 8.85233e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40823 | 0.40823 | 0.40823 | 0.0 | 82.98 Neigh | 0.012377 | 0.012377 | 0.012377 | 0.0 | 2.52 Comm | 0.016592 | 0.016592 | 0.016592 | 0.0 | 3.37 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.14 Other | | 0.05394 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 48442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48442 -389.3641 -389.3641 49.988276 -49.382873 28.243603 171.1041 -389.3641 0 48500 -389.36427 -389.36427 2.0759757 -1.9609466 2.5566416 5.6322319 -389.36427 0 48600 -389.36428 -389.36428 0.56865825 0.66838451 0.069916655 0.96767358 -389.36428 0 48700 -389.36428 -389.36428 0.37278748 0.02650394 0.53072255 0.56113594 -389.36428 0 48800 -389.36428 -389.36428 -0.030046721 -0.020184137 0.04699349 -0.11694952 -389.36428 0 48900 -389.36428 -389.36428 -6.5259491e-05 0.00095445027 -0.0003235888 -0.00082663994 -389.36428 0 48967 -389.36428 -389.36428 9.7632376e-06 -0.0004196733 0.00052998205 -8.1019032e-05 -389.36428 0 Loop time of 0.374751 on 1 procs for 525 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364104243 -389.364275982 -389.364275982 Force two-norm initial, final = 0.214834 8.11297e-07 Force max component initial, final = 0.202984 6.28802e-07 Final line search alpha, max atom move = 1 6.28802e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30534 | 0.30534 | 0.30534 | 0.0 | 81.48 Neigh | 0.015543 | 0.015543 | 0.015543 | 0.0 | 4.15 Comm | 0.012879 | 0.012879 | 0.012879 | 0.0 | 3.44 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.13 Other | | 0.04039 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48967 -389.35756 -389.35756 86.289401 -2.3607894 44.525363 216.70363 -389.35756 0 49000 -389.35781 -389.35781 -14.810166 5.9820111 -39.769127 -10.643383 -389.35781 0 49100 -389.35785 -389.35785 -1.2087652 -1.1073896 -2.2631752 -0.25573068 -389.35785 0 49200 -389.35785 -389.35785 -0.19794799 -0.54948001 -0.072494719 0.028130772 -389.35785 0 49300 -389.35785 -389.35785 -0.27274045 -0.32038808 -0.099716917 -0.39811634 -389.35785 0 49400 -389.35785 -389.35785 -0.00096752211 5.962082e-05 -0.00064898797 -0.0023131992 -389.35785 0 49500 -389.35785 -389.35785 -0.00038741574 -0.00041188438 -0.00042944273 -0.0003209201 -389.35785 0 49600 -389.35785 -389.35785 -3.5965875e-09 1.2545164e-08 1.8536755e-08 -4.1871682e-08 -389.35785 0 49700 -389.35785 -389.35785 2.3708052e-08 2.5567338e-08 2.3085596e-08 2.2471221e-08 -389.35785 0 49786 -389.35785 -389.35785 2.0176749e-09 -6.9565462e-10 4.101828e-09 2.6468515e-09 -389.35785 0 Loop time of 0.535375 on 1 procs for 819 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357563971 -389.357853841 -389.357853841 Force two-norm initial, final = 0.263747 7.71466e-12 Force max component initial, final = 0.257101 4.86752e-12 Final line search alpha, max atom move = 1 4.86752e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44825 | 0.44825 | 0.44825 | 0.0 | 83.73 Neigh | 0.01128 | 0.01128 | 0.01128 | 0.0 | 2.11 Comm | 0.017814 | 0.017814 | 0.017814 | 0.0 | 3.33 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.14 Other | | 0.05714 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 49786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49786 -389.35945 -389.35945 117.54347 50.499258 47.930555 254.20058 -389.35945 0 49800 -389.3597 -389.3597 -8.8704553 -25.645878 -18.90802 17.942531 -389.3597 0 49900 -389.35987 -389.35987 -2.7927277 -0.63426017 -2.6915101 -5.0524128 -389.35987 0 50000 -389.35988 -389.35988 -2.5444525 -3.7317072 -2.7374416 -1.1642088 -389.35988 0 50100 -389.35988 -389.35988 -0.46595599 -0.086235712 -0.28306756 -1.0285647 -389.35988 0 50200 -389.35988 -389.35988 -0.012939773 -0.13140951 0.055212427 0.037377767 -389.35988 0 50300 -389.35988 -389.35988 -0.009360774 -0.024953238 0.019651943 -0.022781027 -389.35988 0 50400 -389.35988 -389.35988 1.4637751e-05 0.00030338182 -0.00020158879 -5.7879773e-05 -389.35988 0 50500 -389.35988 -389.35988 5.2488333e-05 0.00014862169 -3.2281795e-05 4.1125107e-05 -389.35988 0 50563 -389.35988 -389.35988 5.2495177e-08 -1.0341785e-06 5.2453756e-07 6.6712644e-07 -389.35988 0 Loop time of 0.551095 on 1 procs for 777 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359445096 -389.359880546 -389.359880546 Force two-norm initial, final = 0.314197 1.59282e-09 Force max component initial, final = 0.301633 1.22743e-09 Final line search alpha, max atom move = 1 1.22743e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45731 | 0.45731 | 0.45731 | 0.0 | 82.98 Neigh | 0.01557 | 0.01557 | 0.01557 | 0.0 | 2.83 Comm | 0.018378 | 0.018378 | 0.018378 | 0.0 | 3.33 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.15 Other | | 0.05887 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 50563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50563 -389.36832 -389.36832 169.70348 140.11089 51.291111 317.70843 -389.36832 0 50600 -389.36901 -389.36901 -1.4933358 0.47315789 -11.256107 6.3029418 -389.36901 0 50700 -389.36909 -389.36909 1.4017493 0.15546366 2.0180578 2.0317266 -389.36909 0 50800 -389.36909 -389.36909 1.2088933 1.0922726 0.72261596 1.8117914 -389.36909 0 50900 -389.36909 -389.36909 0.95755791 2.092399 0.48932784 0.29094687 -389.36909 0 51000 -389.3691 -389.3691 0.19572096 -0.052191362 0.3949318 0.24442245 -389.3691 0 51100 -389.3691 -389.3691 0.057250194 0.085397924 0.057245933 0.029106726 -389.3691 0 51200 -389.3691 -389.3691 0.0017984197 0.0071425881 -0.0012686402 -0.00047868888 -389.3691 0 51300 -389.3691 -389.3691 -0.00031249473 -0.00031821886 -0.00031557386 -0.00030369146 -389.3691 0 51400 -389.3691 -389.3691 6.753648e-09 2.0267782e-08 4.3681912e-09 -4.3750295e-09 -389.3691 0 51500 -389.3691 -389.3691 1.5978098e-09 -2.4656108e-09 2.7847802e-09 4.4742601e-09 -389.3691 0 51515 -389.3691 -389.3691 8.6582014e-10 -2.8204487e-09 -1.6797777e-09 7.0976869e-09 -389.3691 0 Loop time of 0.661648 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36832336 -389.369095469 -389.369095469 Force two-norm initial, final = 0.41852 1.03625e-11 Force max component initial, final = 0.377071 8.42294e-12 Final line search alpha, max atom move = 1 8.42294e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55207 | 0.55207 | 0.55207 | 0.0 | 83.44 Neigh | 0.014567 | 0.014567 | 0.014567 | 0.0 | 2.20 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 3.32 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.14 Other | | 0.07192 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51515 -389.38247 -389.38247 187.22356 185.51728 51.420194 324.7332 -389.38247 0 51600 -389.38339 -389.38339 1.6945012 -1.2539473 5.8516288 0.48582205 -389.38339 0 51700 -389.38341 -389.38341 0.59431836 1.0956051 0.2068811 0.48046885 -389.38341 0 51800 -389.38341 -389.38341 1.3428999 2.0214871 0.40657044 1.6006422 -389.38341 0 51900 -389.38341 -389.38341 -0.0022786261 0.080828432 -0.040819426 -0.046844884 -389.38341 0 52000 -389.38341 -389.38341 -0.025276088 -0.029701644 -0.041933385 -0.0041932348 -389.38341 0 52100 -389.38341 -389.38341 -0.0069450319 -0.0067299127 -0.0071328989 -0.0069722841 -389.38341 0 52200 -389.38341 -389.38341 -0.00017825897 -0.00036501945 -0.00047012433 0.00030036688 -389.38341 0 52300 -389.38341 -389.38341 -5.6052502e-06 -2.565341e-06 -8.6062239e-06 -5.6441857e-06 -389.38341 0 52364 -389.38341 -389.38341 1.4479078e-08 5.2278545e-09 2.3744347e-08 1.4465032e-08 -389.38341 0 Loop time of 0.616865 on 1 procs for 849 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382467674 -389.38340724 -389.38340724 Force two-norm initial, final = 0.450579 4.2889e-11 Force max component initial, final = 0.38553 2.82056e-11 Final line search alpha, max atom move = 1 2.82056e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50207 | 0.50207 | 0.50207 | 0.0 | 81.39 Neigh | 0.026242 | 0.026242 | 0.026242 | 0.0 | 4.25 Comm | 0.021226 | 0.021226 | 0.021226 | 0.0 | 3.44 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.14 Other | | 0.06629 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52364 -389.3979 -389.3979 122.38319 118.62964 46.248384 202.27156 -389.3979 0 52400 -389.39824 -389.39824 24.458764 24.545727 17.076009 31.754557 -389.39824 0 52500 -389.39827 -389.39827 1.954282 2.5023487 1.0330968 2.3274005 -389.39827 0 52600 -389.39827 -389.39827 -0.97472124 1.2142803 -1.1499635 -2.9884806 -389.39827 0 52700 -389.39828 -389.39828 -0.1968019 -1.6083946 0.67884793 0.33914096 -389.39828 0 52800 -389.39828 -389.39828 -0.013099367 -0.068687778 0.023505337 0.0058843411 -389.39828 0 52900 -389.39828 -389.39828 -0.00020822116 0.00096093257 0.00043740278 -0.0020229988 -389.39828 0 53000 -389.39828 -389.39828 -3.1255747e-06 1.4454411e-05 -7.2069169e-05 4.8238033e-05 -389.39828 0 53100 -389.39828 -389.39828 1.1932827e-10 -6.5290255e-08 6.656304e-08 -9.1480039e-10 -389.39828 0 53108 -389.39828 -389.39828 -3.6816429e-07 -3.5555684e-07 -3.8048605e-07 -3.6844997e-07 -389.39828 0 Loop time of 0.527366 on 1 procs for 744 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397900183 -389.398278413 -389.398278413 Force two-norm initial, final = 0.285597 8.58991e-10 Force max component initial, final = 0.240226 4.52028e-10 Final line search alpha, max atom move = 1 4.52028e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43874 | 0.43874 | 0.43874 | 0.0 | 83.19 Neigh | 0.011959 | 0.011959 | 0.011959 | 0.0 | 2.27 Comm | 0.017624 | 0.017624 | 0.017624 | 0.0 | 3.34 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.05 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.14 Other | | 0.058 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53108 -389.40708 -389.40708 43.23356 29.786117 33.609871 66.304692 -389.40708 0 53200 -389.40712 -389.40712 1.2188595 3.0725122 0.16448826 0.419578 -389.40712 0 53300 -389.40712 -389.40712 0.32111659 0.39878367 0.21167658 0.3528895 -389.40712 0 53400 -389.40712 -389.40712 0.10537254 0.30904577 -0.083159643 0.090231501 -389.40712 0 53500 -389.40712 -389.40712 -0.008740112 -0.021356434 -0.0010339209 -0.0038299816 -389.40712 0 53600 -389.40712 -389.40712 3.0201222e-05 4.5662849e-05 4.6026652e-05 -1.0858343e-06 -389.40712 0 53700 -389.40712 -389.40712 -1.8559755e-07 -1.9488155e-07 -1.8123823e-07 -1.8067288e-07 -389.40712 0 53800 -389.40712 -389.40712 1.5451761e-08 4.4337716e-08 -1.0392506e-08 1.2410075e-08 -389.40712 0 53811 -389.40712 -389.40712 -3.8062739e-13 3.115881e-09 -6.1133626e-10 -2.5056866e-09 -389.40712 0 Loop time of 0.486586 on 1 procs for 703 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407081482 -389.407118585 -389.407118585 Force two-norm initial, final = 0.0956224 7.53163e-12 Force max component initial, final = 0.078764 3.70168e-12 Final line search alpha, max atom move = 1 3.70168e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40956 | 0.40956 | 0.40956 | 0.0 | 84.17 Neigh | 0.005496 | 0.005496 | 0.005496 | 0.0 | 1.13 Comm | 0.016355 | 0.016355 | 0.016355 | 0.0 | 3.36 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.15 Other | | 0.05434 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 53811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53811 -389.404 -389.404 -17.529268 -56.498992 30.25535 -26.344163 -389.404 0 53900 -389.40401 -389.40401 0.0037371321 0.01899029 0.10519747 -0.11297637 -389.40401 0 54000 -389.40401 -389.40401 -0.0011121849 -0.03382745 0.0030344908 0.027456405 -389.40401 0 54100 -389.40401 -389.40401 -0.0014605871 0.0026698109 -0.0016218712 -0.005429701 -389.40401 0 54200 -389.40401 -389.40401 -2.2606595e-06 -7.4778354e-07 -2.3635069e-07 -5.7978442e-06 -389.40401 0 54215 -389.40401 -389.40401 -4.3731368e-08 -2.0287151e-07 -4.7727507e-08 1.1940491e-07 -389.40401 0 Loop time of 0.266847 on 1 procs for 404 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.403999809 -389.404009538 -389.404009538 Force two-norm initial, final = 0.0824265 2.79569e-08 Force max component initial, final = 0.0671207 7.34646e-09 Final line search alpha, max atom move = 0.5 3.67323e-09 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22732 | 0.22732 | 0.22732 | 0.0 | 85.19 Neigh | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.24 Comm | 0.0088596 | 0.0088596 | 0.0088596 | 0.0 | 3.32 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.15 Other | | 0.02957 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 54215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54215 -389.38479 -389.38479 -58.220663 -99.505023 20.667349 -95.824313 -389.38479 0 54300 -389.38485 -389.38485 -1.5391355 -1.7950121 -2.7505517 -0.07184277 -389.38485 0 54400 -389.38485 -389.38485 -1.2730139 0.043031613 -2.452295 -1.4097784 -389.38485 0 54500 -389.38486 -389.38486 -1.3156926 -1.1972027 -2.9038256 0.15395062 -389.38486 0 54600 -389.38486 -389.38486 0.081613281 0.073476461 0.28395679 -0.11259341 -389.38486 0 54700 -389.38486 -389.38486 0.0056386737 0.068698663 -0.041683268 -0.010099374 -389.38486 0 54800 -389.38486 -389.38486 0.0056197759 0.0050781982 0.0066433597 0.0051377698 -389.38486 0 54900 -389.38486 -389.38486 0.00079194462 0.0011374624 0.00041063195 0.00082773951 -389.38486 0 55000 -389.38486 -389.38486 1.1270982e-07 4.0296255e-07 -5.9235148e-08 -5.5979354e-09 -389.38486 0 55046 -389.38486 -389.38486 1.9654611e-09 1.8975551e-08 -2.3303671e-08 1.0224503e-08 -389.38486 0 Loop time of 0.584475 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384787435 -389.384856719 -389.384856719 Force two-norm initial, final = 0.166316 8.05876e-11 Force max component initial, final = 0.118208 2.76784e-11 Final line search alpha, max atom move = 1 2.76784e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4887 | 0.4887 | 0.4887 | 0.0 | 83.61 Neigh | 0.011715 | 0.011715 | 0.011715 | 0.0 | 2.00 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 3.33 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.14 Other | | 0.06356 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 55046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55046 -389.34594 -389.34594 -60.170577 -113.25804 4.3485864 -71.602272 -389.34594 0 55100 -389.34607 -389.34607 -1.9946021 -1.8274538 -2.9057509 -1.2506015 -389.34607 0 55200 -389.34607 -389.34607 -0.45801151 0.035862012 -0.41654386 -0.99335268 -389.34607 0 55300 -389.34608 -389.34608 -0.60845301 0.28145462 -0.94623217 -1.1605815 -389.34608 0 55400 -389.34608 -389.34608 -0.1309217 -0.5996529 -0.014977054 0.22186487 -389.34608 0 55500 -389.34608 -389.34608 0.002323915 -0.0055615519 -0.017162766 0.029696063 -389.34608 0 55544 -389.34608 -389.34608 -0.0050818699 0.0035353337 -0.0056942697 -0.013086674 -389.34608 0 Loop time of 0.347649 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345935854 -389.346076298 -389.346076298 Force two-norm initial, final = 0.164913 1.74889e-05 Force max component initial, final = 0.134533 1.55445e-05 Final line search alpha, max atom move = 1 1.55445e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2943 | 0.2943 | 0.2943 | 0.0 | 84.65 Neigh | 0.002609 | 0.002609 | 0.002609 | 0.0 | 0.75 Comm | 0.011467 | 0.011467 | 0.011467 | 0.0 | 3.30 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.14 Other | | 0.0387 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 55544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55544 -389.28165 -389.28165 -4.8165919 -112.20496 -1.142246 98.89743 -389.28165 0 55600 -389.28256 -389.28256 -1.160104 -1.2404342 -1.8029332 -0.4369446 -389.28256 0 55700 -389.28257 -389.28257 -0.44918301 -2.1244499 -0.2351226 1.0120235 -389.28257 0 55800 -389.28257 -389.28257 0.13018145 0.19687477 0.1456203 0.048049281 -389.28257 0 55900 -389.28257 -389.28257 0.0001390319 0.0041725655 -0.0025926994 -0.0011627704 -389.28257 0 55927 -389.28257 -389.28257 -0.0029286172 -0.0034633348 -0.0021419598 -0.0031805569 -389.28257 0 Loop time of 0.286478 on 1 procs for 383 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281647949 -389.282568722 -389.282568722 Force two-norm initial, final = 0.211656 8.82702e-06 Force max component initial, final = 0.133271 4.11455e-06 Final line search alpha, max atom move = 1 4.11455e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23618 | 0.23618 | 0.23618 | 0.0 | 82.44 Neigh | 0.0092082 | 0.0092082 | 0.0092082 | 0.0 | 3.21 Comm | 0.0096078 | 0.0096078 | 0.0096078 | 0.0 | 3.35 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.14 Other | | 0.031 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55927 -389.19265 -389.19265 96.192586 -33.293415 14.958264 306.91291 -389.19265 0 56000 -389.19533 -389.19533 -13.142638 16.485685 -36.696955 -19.216644 -389.19533 0 56100 -389.19536 -389.19536 -0.12199646 0.02733992 -0.31529846 -0.078030825 -389.19536 0 56200 -389.19536 -389.19536 -0.0048509613 0.0014521371 -0.061107591 0.04510257 -389.19536 0 56300 -389.19536 -389.19536 3.2035986e-05 0.00072987016 0.00017263317 -0.00080639537 -389.19536 0 56400 -389.19536 -389.19536 -5.0618098e-09 -3.7684547e-08 1.2931823e-08 9.5672943e-09 -389.19536 0 56500 -389.19536 -389.19536 -2.1780698e-09 -1.2417996e-09 -5.2872114e-10 -4.7636887e-09 -389.19536 0 Loop time of 0.429393 on 1 procs for 573 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.192650367 -389.195357626 -389.195357626 Force two-norm initial, final = 0.413372 7.04719e-12 Force max component initial, final = 0.364539 5.65729e-12 Final line search alpha, max atom move = 1 5.65729e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34652 | 0.34652 | 0.34652 | 0.0 | 80.70 Neigh | 0.02219 | 0.02219 | 0.02219 | 0.0 | 5.17 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 3.45 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.14 Other | | 0.04515 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56500 -389.08661 -389.08661 237.90385 131.27128 58.13661 524.30367 -389.08661 0 56600 -389.09184 -389.09184 4.7305433 2.8507334 -0.40388546 11.744782 -389.09184 0 56700 -389.09186 -389.09186 6.3538359 6.0124119 1.0072762 12.04182 -389.09186 0 56800 -389.09187 -389.09187 2.526243 2.1347659 0.46075285 4.9832102 -389.09187 0 56900 -389.09189 -389.09189 -1.3809121 -0.3577809 -1.3669081 -2.4180472 -389.09189 0 57000 -389.09189 -389.09189 -0.66737421 -0.2891648 -1.268676 -0.44428182 -389.09189 0 57100 -389.09189 -389.09189 -1.1881503 -0.9755794 -0.67129851 -1.9175729 -389.09189 0 57200 -389.09189 -389.09189 -0.48009279 -0.84925515 -0.39108884 -0.19993439 -389.09189 0 57300 -389.09189 -389.09189 0.2600587 0.29075909 0.4660608 0.023356197 -389.09189 0 57400 -389.09189 -389.09189 -0.089359931 -0.10742463 -0.082855302 -0.077799857 -389.09189 0 57500 -389.09189 -389.09189 -0.0077707052 0.063313691 -0.0029553341 -0.083670472 -389.09189 0 57600 -389.09189 -389.09189 -0.00011114275 -0.0012347852 -0.00076814242 0.0016694994 -389.09189 0 57700 -389.09189 -389.09189 1.6779529e-06 1.5347958e-05 3.3876594e-06 -1.3701759e-05 -389.09189 0 57800 -389.09189 -389.09189 1.4959073e-08 -5.8968918e-10 1.6425574e-08 2.9041335e-08 -389.09189 0 57900 -389.09189 -389.09189 6.8897204e-10 5.9556433e-10 -1.069781e-09 2.5411328e-09 -389.09189 0 57939 -389.09189 -389.09189 2.8035773e-09 3.1999517e-09 2.5604705e-09 2.6503098e-09 -389.09189 0 Loop time of 1.03108 on 1 procs for 1439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.086606308 -389.091888928 -389.091888928 Force two-norm initial, final = 0.696533 5.89842e-12 Force max component initial, final = 0.622861 3.80351e-12 Final line search alpha, max atom move = 1 3.80351e-12 Iterations, force evaluations = 1439 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84054 | 0.84054 | 0.84054 | 0.0 | 81.52 Neigh | 0.044383 | 0.044383 | 0.044383 | 0.0 | 4.30 Comm | 0.035379 | 0.035379 | 0.035379 | 0.0 | 3.43 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.14 Other | | 0.1091 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57939 -388.97342 -388.97342 348.29113 266.61289 93.900186 684.36032 -388.97342 0 58000 -388.98112 -388.98112 -12.938041 7.4156591 -19.458778 -26.771004 -388.98112 0 58100 -388.98123 -388.98123 0.049993116 0.33536044 0.040199004 -0.22558009 -388.98123 0 58200 -388.98123 -388.98123 0.67120513 0.29215162 0.78373802 0.93772575 -388.98123 0 58300 -388.98123 -388.98123 0.31786545 0.25184845 0.39319004 0.30855787 -388.98123 0 58400 -388.98123 -388.98123 0.47571707 0.44058869 0.68446662 0.3020959 -388.98123 0 58500 -388.98123 -388.98123 0.11015623 -0.10671704 0.22844739 0.20873834 -388.98123 0 58600 -388.98123 -388.98123 0.30131038 0.041332869 0.63909451 0.22350376 -388.98123 0 58700 -388.98123 -388.98123 -0.0034978241 -0.032364695 0.009189179 0.012682044 -388.98123 0 58800 -388.98123 -388.98123 -1.1433303e-05 -5.1398824e-06 -6.3296743e-06 -2.2830352e-05 -388.98123 0 58900 -388.98123 -388.98123 4.4467455e-06 5.6604893e-06 4.603776e-06 3.0759713e-06 -388.98123 0 59000 -388.98123 -388.98123 6.4069962e-09 5.4100607e-08 -3.1494555e-09 -3.1730163e-08 -388.98123 0 59100 -388.98123 -388.98123 1.1039846e-09 6.9612889e-09 -1.019186e-08 6.5425252e-09 -388.98123 0 59187 -388.98123 -388.98123 -4.4772881e-09 -1.0492559e-09 -7.6373653e-09 -4.745243e-09 -388.98123 0 Loop time of 0.881523 on 1 procs for 1248 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.973420115 -388.981232278 -388.981232278 Force two-norm initial, final = 0.932962 1.11715e-11 Force max component initial, final = 0.813322 9.08089e-12 Final line search alpha, max atom move = 1 9.08089e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72948 | 0.72948 | 0.72948 | 0.0 | 82.75 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 2.74 Comm | 0.030021 | 0.030021 | 0.030021 | 0.0 | 3.41 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.14 Other | | 0.09642 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59187 -388.86103 -388.86103 399.62586 313.28248 118.61237 766.98274 -388.86103 0 59200 -388.86928 -388.86928 -43.696655 59.824774 -83.504435 -107.41031 -388.86928 0 59300 -388.87048 -388.87048 -4.9920511 -0.059060926 -4.5793887 -10.337704 -388.87048 0 59400 -388.87053 -388.87053 1.9259532 0.33735927 0.41441796 5.0260825 -388.87053 0 59500 -388.87054 -388.87054 1.5356841 1.9140427 1.311464 1.3815455 -388.87054 0 59600 -388.87055 -388.87055 0.26328368 0.66035779 -0.14704054 0.2765338 -388.87055 0 59700 -388.87055 -388.87055 0.0066192361 0.18627973 -0.2303046 0.063882577 -388.87055 0 59800 -388.87055 -388.87055 0.0023695202 -0.043622832 0.015752961 0.034978431 -388.87055 0 59900 -388.87055 -388.87055 -0.00042730307 -0.00051426336 -0.00040682321 -0.00036082264 -388.87055 0 60000 -388.87055 -388.87055 3.2218712e-06 2.6877564e-06 3.2465852e-06 3.7312721e-06 -388.87055 0 60100 -388.87055 -388.87055 -2.3561332e-09 1.4124804e-09 -1.4526719e-09 -7.0282083e-09 -388.87055 0 60149 -388.87055 -388.87055 6.930543e-09 9.6382849e-10 1.1680086e-08 8.1477147e-09 -388.87055 0 Loop time of 0.714129 on 1 procs for 962 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861032712 -388.870548327 -388.870548327 Force two-norm initial, final = 1.04905 2.08988e-11 Force max component initial, final = 0.912029 1.38971e-11 Final line search alpha, max atom move = 1 1.38971e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57151 | 0.57151 | 0.57151 | 0.0 | 80.03 Neigh | 0.041118 | 0.041118 | 0.041118 | 0.0 | 5.76 Comm | 0.025012 | 0.025012 | 0.025012 | 0.0 | 3.50 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.14 Other | | 0.07533 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 117 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60149 -388.75535 -388.75535 431.26487 339.57291 140.94533 813.27638 -388.75535 0 60200 -388.7661 -388.7661 -10.871436 38.875683 -27.908174 -43.581818 -388.7661 0 60300 -388.76629 -388.76629 1.5481051 2.2023611 0.9993292 1.4426249 -388.76629 0 60400 -388.7663 -388.7663 0.61994761 1.6134026 -0.18313769 0.42957794 -388.7663 0 60500 -388.7663 -388.7663 0.24757335 0.42274916 0.0061251601 0.31384572 -388.7663 0 60600 -388.7663 -388.7663 0.081211555 0.00025425514 0.20822117 0.035159237 -388.7663 0 60700 -388.7663 -388.7663 -1.044974e-05 0.00045713951 -0.0011690492 0.0006805605 -388.7663 0 60800 -388.7663 -388.7663 -0.00046661478 -0.00039063596 -0.00057433068 -0.0004348777 -388.7663 0 60819 -388.7663 -388.7663 2.7509494e-06 -9.617059e-06 -2.5378177e-08 1.7895285e-05 -388.7663 0 Loop time of 0.487011 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.755351402 -388.766297369 -388.766297369 Force two-norm initial, final = 1.1137 5.52479e-08 Force max component initial, final = 0.967733 2.12945e-08 Final line search alpha, max atom move = 1 2.12945e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38908 | 0.38908 | 0.38908 | 0.0 | 79.89 Neigh | 0.028632 | 0.028632 | 0.028632 | 0.0 | 5.88 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 3.56 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.13 Other | | 0.05119 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60819 -388.66176 -388.66176 430.09648 336.39263 158.1757 795.7211 -388.66176 0 60900 -388.67351 -388.67351 0.096072978 1.721418 1.4478972 -2.8810962 -388.67351 0 61000 -388.67377 -388.67377 3.4940445 1.8766092 3.1583976 5.4471268 -388.67377 0 61100 -388.67377 -388.67377 3.1447741 2.0557632 2.783637 4.594922 -388.67377 0 61200 -388.67379 -388.67379 -0.20239088 -1.5317733 -0.23485497 1.1594557 -388.67379 0 61300 -388.67379 -388.67379 -0.011075869 -0.0058706184 0.077699519 -0.10505651 -388.67379 0 61400 -388.67379 -388.67379 -0.24413267 -0.3612984 -0.22229009 -0.14880952 -388.67379 0 61500 -388.67379 -388.67379 -0.0093776661 0.034899897 -0.016700303 -0.046332592 -388.67379 0 61600 -388.67379 -388.67379 0.13520681 0.12985508 0.11104458 0.16472076 -388.67379 0 61700 -388.67379 -388.67379 0.0011834474 0.00078867646 0.0014251393 0.0013365265 -388.67379 0 61800 -388.67379 -388.67379 6.8992477e-05 0.00010118849 8.1586372e-06 9.7630301e-05 -388.67379 0 61875 -388.67379 -388.67379 1.5746848e-07 3.3212062e-07 7.4326738e-08 6.5958097e-08 -388.67379 0 Loop time of 0.794727 on 1 procs for 1056 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.661759138 -388.673793721 -388.673793721 Force two-norm initial, final = 1.09276 5.00726e-10 Force max component initial, final = 0.947594 3.9591e-10 Final line search alpha, max atom move = 1 3.9591e-10 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64064 | 0.64064 | 0.64064 | 0.0 | 80.61 Neigh | 0.039551 | 0.039551 | 0.039551 | 0.0 | 4.98 Comm | 0.027708 | 0.027708 | 0.027708 | 0.0 | 3.49 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.14 Other | | 0.08555 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61875 -388.58873 -388.58873 451.34914 384.81739 190.82532 778.40472 -388.58873 0 61900 -388.60128 -388.60128 25.865632 16.81602 -10.355441 71.136315 -388.60128 0 62000 -388.60321 -388.60321 16.248354 24.066131 38.466649 -13.78772 -388.60321 0 62100 -388.60387 -388.60387 12.489498 3.6635751 25.995075 7.8098431 -388.60387 0 62200 -388.60424 -388.60424 14.790518 28.71676 10.260603 5.3941922 -388.60424 0 62300 -388.60469 -388.60469 -5.3620732 -5.1986039 -7.5156006 -3.3720153 -388.60469 0 62400 -388.60469 -388.60469 0.23569537 0.44054126 0.246969 0.019575848 -388.60469 0 62500 -388.60469 -388.60469 0.37826823 -0.18935261 0.45608612 0.86807119 -388.60469 0 62600 -388.60469 -388.60469 -0.0027860378 -0.0078362935 -0.0047934931 0.0042716733 -388.60469 0 62700 -388.60469 -388.60469 -0.00017225405 8.7382209e-05 -0.00070180719 9.7662842e-05 -388.60469 0 62800 -388.60469 -388.60469 -2.8835838e-05 2.6634602e-05 -7.26502e-05 -4.0491914e-05 -388.60469 0 62900 -388.60469 -388.60469 -1.4238406e-06 -6.6056878e-07 -2.9661234e-06 -6.4482956e-07 -388.60469 0 63000 -388.60469 -388.60469 8.2087859e-10 7.9804503e-09 3.1487528e-08 -3.7005342e-08 -388.60469 0 63100 -388.60469 -388.60469 7.8691256e-10 7.3673905e-10 -1.1732044e-09 2.797203e-09 -388.60469 0 63112 -388.60469 -388.60469 1.1325699e-09 1.0487549e-09 1.7109022e-09 6.3805261e-10 -388.60469 0 Loop time of 1.03401 on 1 procs for 1237 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.588727612 -388.604687875 -388.604687875 Force two-norm initial, final = 1.09979 3.37133e-12 Force max component initial, final = 0.92785 2.0425e-12 Final line search alpha, max atom move = 1 2.0425e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76627 | 0.76627 | 0.76627 | 0.0 | 74.11 Neigh | 0.12411 | 0.12411 | 0.12411 | 0.0 | 12.00 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 3.76 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.13 Other | | 0.1032 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 312 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63112 -388.55451 -388.55451 427.70621 429.63365 183.50859 669.97638 -388.55451 0 63200 -388.57564 -388.57564 64.289367 3.2821569 64.222414 125.36353 -388.57564 0 63300 -388.57616 -388.57616 6.2102698 -2.1114808 10.424907 10.317383 -388.57616 0 63400 -388.57621 -388.57621 3.7961082 -0.66922494 6.3953632 5.6621865 -388.57621 0 63500 -388.57628 -388.57628 -2.5808571 2.8996114 -9.4882537 -1.1539291 -388.57628 0 63600 -388.57629 -388.57629 0.0029550129 -0.012232249 0.021596802 -0.00049951403 -388.57629 0 63700 -388.57629 -388.57629 0.0070579633 0.003499161 0.012199586 0.0054751428 -388.57629 0 63800 -388.57629 -388.57629 0.00059616422 -4.5540733e-05 0.0011160004 0.00071803301 -388.57629 0 63900 -388.57629 -388.57629 -1.3232043e-05 -1.4846112e-05 -1.3597615e-05 -1.1252401e-05 -388.57629 0 64000 -388.57629 -388.57629 -1.0196469e-08 2.7630577e-08 3.5161915e-08 -9.3381897e-08 -388.57629 0 64072 -388.57629 -388.57629 -4.6267926e-11 -1.8371672e-09 6.7909248e-10 1.0192709e-09 -388.57629 0 Loop time of 0.758986 on 1 procs for 960 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 = -388.554512236 -388.576287784 -388.576287784 Force two-norm initial, final = 1.00251 4.3911e-12 Force max component initial, final = 0.799748 2.19798e-12 Final line search alpha, max atom move = 1 2.19798e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5762 | 0.5762 | 0.5762 | 0.0 | 75.92 Neigh | 0.078204 | 0.078204 | 0.078204 | 0.0 | 10.30 Comm | 0.028024 | 0.028024 | 0.028024 | 0.0 | 3.69 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.13 Other | | 0.07538 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 222 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64072 -388.57115 -388.57115 436.78702 495.51309 148.52567 666.32229 -388.57115 0 64100 -388.58329 -388.58329 117.63544 7.833496 252.57418 92.498652 -388.58329 0 64200 -388.58552 -388.58552 -1.3944074 0.27171178 -1.2689483 -3.1859857 -388.58552 0 64300 -388.58553 -388.58553 -1.9680499 -0.98964843 -1.2772715 -3.6372298 -388.58553 0 64400 -388.58554 -388.58554 -2.2167593 -0.20869997 -2.9151135 -3.5264644 -388.58554 0 64500 -388.58554 -388.58554 -0.16392619 -0.24652011 0.14974843 -0.39500687 -388.58554 0 64600 -388.58554 -388.58554 -0.40421226 -0.60844049 -0.33360496 -0.27059133 -388.58554 0 64700 -388.58554 -388.58554 -0.45069151 -0.74202161 -0.24924969 -0.36080322 -388.58554 0 64800 -388.58554 -388.58554 0.0089412241 0.0057169945 0.015920401 0.0051862768 -388.58554 0 64900 -388.58554 -388.58554 2.2487999e-06 0.0002713579 -1.9682175e-05 -0.00024492933 -388.58554 0 65000 -388.58554 -388.58554 4.3689636e-05 4.5488749e-05 4.0623992e-05 4.4956166e-05 -388.58554 0 65100 -388.58554 -388.58554 -1.2463861e-09 -4.1846186e-09 -2.6242583e-09 3.0697186e-09 -388.58554 0 65200 -388.58554 -388.58554 1.8632081e-09 -8.0270553e-09 9.2227061e-09 4.3939736e-09 -388.58554 0 65225 -388.58554 -388.58554 1.9595143e-09 7.1827185e-10 2.645603e-09 2.5146681e-09 -388.58554 0 Loop time of 0.832055 on 1 procs for 1153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.571154275 -388.585541936 -388.585541936 Force two-norm initial, final = 1.02819 4.73072e-12 Force max component initial, final = 0.797156 3.171e-12 Final line search alpha, max atom move = 1 3.171e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68996 | 0.68996 | 0.68996 | 0.0 | 82.92 Neigh | 0.021362 | 0.021362 | 0.021362 | 0.0 | 2.57 Comm | 0.028174 | 0.028174 | 0.028174 | 0.0 | 3.39 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.03 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.13 Other | | 0.09119 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65225 -388.60249 -388.60249 342.02463 404.08798 99.31449 522.67141 -388.60249 0 65300 -388.60738 -388.60738 -50.608034 -91.472713 -48.311471 -12.039917 -388.60738 0 65400 -388.60792 -388.60792 -16.715087 -30.050447 -5.4300492 -14.664765 -388.60792 0 65500 -388.60807 -388.60807 -13.67568 -18.965911 -22.145021 0.083892119 -388.60807 0 65600 -388.60823 -388.60823 2.0606984 -2.6280914 1.7345502 7.0756364 -388.60823 0 65700 -388.60824 -388.60824 1.4101511 0.81103491 0.92416105 2.4952574 -388.60824 0 65800 -388.60824 -388.60824 0.12948784 -0.14933024 0.45281979 0.084973968 -388.60824 0 65900 -388.60824 -388.60824 0.22298037 0.18199668 0.11488515 0.37205928 -388.60824 0 65965 -388.60824 -388.60824 -0.0086505198 -0.023094123 -0.0016245887 -0.0012328477 -388.60824 0 Loop time of 0.657438 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602489141 -388.608239966 -388.608239966 Force two-norm initial, final = 0.812039 4.29937e-05 Force max component initial, final = 0.626301 2.76903e-05 Final line search alpha, max atom move = 1 2.76903e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45185 | 0.45185 | 0.45185 | 0.0 | 68.73 Neigh | 0.11757 | 0.11757 | 0.11757 | 0.0 | 17.88 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 4.00 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.12 Other | | 0.06078 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 307 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65965 -388.62785 -388.62785 198.86902 247.7179 52.969962 295.91921 -388.62785 0 66000 -388.62925 -388.62925 -3.4284468 -3.5168122 0.25120383 -7.0197319 -388.62925 0 66100 -388.62934 -388.62934 -1.8297425 0.57386378 -0.70580282 -5.3572884 -388.62934 0 66200 -388.62934 -388.62934 -0.25323536 -0.36488124 0.05715628 -0.45198112 -388.62934 0 66300 -388.62934 -388.62934 -0.00073749478 -0.019553995 -0.008078166 0.025419676 -388.62934 0 66400 -388.62934 -388.62934 0.0057026136 -0.0043639683 0.013220471 0.0082513384 -388.62934 0 66500 -388.62934 -388.62934 1.0468701e-07 1.4606506e-05 -2.6053374e-05 1.1760929e-05 -388.62934 0 66600 -388.62934 -388.62934 -2.13696e-08 -9.5695332e-09 -4.60522e-08 -8.4870656e-09 -388.62934 0 66700 -388.62934 -388.62934 -1.2495521e-08 -4.8441725e-08 3.2063995e-08 -2.1108833e-08 -388.62934 0 66729 -388.62934 -388.62934 1.0411553e-08 8.0675493e-09 9.2632661e-09 1.3903845e-08 -388.62934 0 Loop time of 0.535219 on 1 procs for 764 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 = -388.627847607 -388.629338992 -388.629338992 Force two-norm initial, final = 0.4735 2.29642e-11 Force max component initial, final = 0.354938 1.66788e-11 Final line search alpha, max atom move = 1 1.66788e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43845 | 0.43845 | 0.43845 | 0.0 | 81.92 Neigh | 0.018332 | 0.018332 | 0.018332 | 0.0 | 3.43 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 3.47 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.14 Other | | 0.05899 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66729 -388.64053 -388.64053 84.382604 101.47597 28.072229 123.59961 -388.64053 0 66800 -388.6408 -388.6408 -5.0277711 -11.808272 1.7541471 -5.0291885 -388.6408 0 66900 -388.6408 -388.6408 0.1607151 0.15760108 0.18438381 0.14016041 -388.6408 0 67000 -388.6408 -388.6408 0.0053136085 0.0074710353 0.0015245668 0.0069452235 -388.6408 0 67069 -388.6408 -388.6408 -0.0001697386 0.000185262 -0.0013412178 0.00064673996 -388.6408 0 Loop time of 0.25378 on 1 procs for 340 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.640534338 -388.640803339 -388.640803339 Force two-norm initial, final = 0.197702 6.12082e-06 Force max component initial, final = 0.148319 1.60982e-06 Final line search alpha, max atom move = 1 1.60982e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20228 | 0.20228 | 0.20228 | 0.0 | 79.71 Neigh | 0.014602 | 0.014602 | 0.014602 | 0.0 | 5.75 Comm | 0.008877 | 0.008877 | 0.008877 | 0.0 | 3.50 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.13 Other | | 0.02762 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67069 -388.64116 -388.64116 2.6313697 3.1745103 0.89407317 3.8255256 -388.64116 0 67100 -388.64116 -388.64116 -0.035917125 -0.17121669 -0.0081961018 0.071661416 -388.64116 0 67200 -388.64116 -388.64116 0.099400989 0.23388276 0.091546207 -0.027225998 -388.64116 0 67227 -388.64116 -388.64116 0.016813953 0.028757582 0.032551795 -0.010867518 -388.64116 0 Loop time of 0.119104 on 1 procs for 158 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641160809 -388.641161062 -388.641161062 Force two-norm initial, final = 0.00614848 7.62491e-05 Force max component initial, final = 0.0045915 3.90698e-05 Final line search alpha, max atom move = 1 3.90698e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10074 | 0.10074 | 0.10074 | 0.0 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040617 | 0.0040617 | 0.0040617 | 0.0 | 3.41 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.15 Other | | 0.01408 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67227 -388.63015 -388.63015 -80.166097 -96.994158 -27.091291 -116.41284 -388.63015 0 67300 -388.63037 -388.63037 0.82996406 -4.0773722 6.9208071 -0.35354268 -388.63037 0 67400 -388.63038 -388.63038 1.0669997 2.1826518 0.16878991 0.84955739 -388.63038 0 67500 -388.63038 -388.63038 1.4700414 2.0306159 -0.1649279 2.5444362 -388.63038 0 67600 -388.63038 -388.63038 1.8750773 1.2729375 0.46223558 3.8900587 -388.63038 0 67700 -388.63038 -388.63038 0.251419 0.30647461 0.33679303 0.11098935 -388.63038 0 67800 -388.63038 -388.63038 0.14816735 0.11967923 0.024818589 0.30000423 -388.63038 0 67900 -388.63038 -388.63038 0.054071908 0.019561153 0.031457758 0.11119681 -388.63038 0 67985 -388.63038 -388.63038 -2.3338394e-05 -1.5689873e-05 3.7412332e-06 -5.806654e-05 -388.63038 0 Loop time of 0.551139 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630146802 -388.630382698 -388.630382698 Force two-norm initial, final = 0.187378 4.70659e-07 Force max component initial, final = 0.139723 1.02965e-07 Final line search alpha, max atom move = 1 1.02965e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45347 | 0.45347 | 0.45347 | 0.0 | 82.28 Neigh | 0.015077 | 0.015077 | 0.015077 | 0.0 | 2.74 Comm | 0.019068 | 0.019068 | 0.019068 | 0.0 | 3.46 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.15 Other | | 0.06259 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 67985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67985 -388.60859 -388.60859 -172.89994 -220.65319 -52.249811 -245.7968 -388.60859 0 68000 -388.60941 -388.60941 22.520371 53.220949 -0.6193063 14.95947 -388.60941 0 68100 -388.60967 -388.60967 -6.8244027 -7.4516986 -8.7558344 -4.265675 -388.60967 0 68200 -388.6097 -388.6097 -4.378966 -4.5091723 -2.4459005 -6.1818253 -388.6097 0 68300 -388.60972 -388.60972 -4.7063317 -4.6740595 -6.3827171 -3.0622186 -388.60972 0 68400 -388.60974 -388.60974 -2.3525286 -2.1603411 0.48302251 -5.3802672 -388.60974 0 68500 -388.60974 -388.60974 -0.07328242 -0.091315727 -0.072749587 -0.055781948 -388.60974 0 68600 -388.60974 -388.60974 -0.029042892 -0.0580183 -0.070346032 0.041235655 -388.60974 0 68700 -388.60974 -388.60974 -2.5109008e-05 -0.00052347248 0.00033886823 0.00010927723 -388.60974 0 68800 -388.60974 -388.60974 -3.790793e-08 2.5696251e-06 -2.5152774e-06 -1.6807148e-07 -388.60974 0 68871 -388.60974 -388.60974 1.619748e-08 1.5448763e-08 2.1151009e-08 1.1992668e-08 -388.60974 0 Loop time of 0.699638 on 1 procs for 886 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 = -388.608591226 -388.609738814 -388.609738814 Force two-norm initial, final = 0.406877 4.09197e-11 Force max component initial, final = 0.29496 2.53689e-11 Final line search alpha, max atom move = 1 2.53689e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55513 | 0.55513 | 0.55513 | 0.0 | 79.34 Neigh | 0.042141 | 0.042141 | 0.042141 | 0.0 | 6.02 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 3.56 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.14 Other | | 0.07629 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68871 -388.58182 -388.58182 -279.65969 -372.48334 -81.445405 -385.05033 -388.58182 0 68900 -388.58493 -388.58493 -11.938806 -22.471474 121.33961 -134.68455 -388.58493 0 69000 -388.58555 -388.58555 9.0021656 12.944616 8.6641012 5.39778 -388.58555 0 69100 -388.58556 -388.58556 -1.36541 -5.02259 1.7839847 -0.85762461 -388.58556 0 69200 -388.58557 -388.58557 -0.46144512 1.0914667 -2.9425267 0.46672459 -388.58557 0 69300 -388.58557 -388.58557 0.11570886 0.11336118 0.10058239 0.13318299 -388.58557 0 69400 -388.58557 -388.58557 0.014350779 -0.0038232637 0.0085280375 0.038347562 -388.58557 0 69500 -388.58557 -388.58557 0.011129951 -0.021173449 0.051217526 0.003345776 -388.58557 0 69501 -388.58557 -388.58557 -0.014327211 -0.01741876 -0.0080807491 -0.017482124 -388.58557 0 Loop time of 0.481358 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.58182156 -388.58557103 -388.58557103 Force two-norm initial, final = 0.658763 3.37312e-05 Force max component initial, final = 0.461874 2.09662e-05 Final line search alpha, max atom move = 1 2.09662e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37238 | 0.37238 | 0.37238 | 0.0 | 77.36 Neigh | 0.040799 | 0.040799 | 0.040799 | 0.0 | 8.48 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 3.67 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.13 Other | | 0.04978 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69501 -388.56182 -388.56182 -371.36494 -456.68441 -115.6782 -541.73221 -388.56182 0 69600 -388.5724 -388.5724 -104.63583 -57.901225 -47.659888 -208.34639 -388.5724 0 69700 -388.57315 -388.57315 -2.5119057 -9.2042786 -2.7068493 4.3754108 -388.57315 0 69800 -388.57318 -388.57318 0.09151298 -0.25097089 -0.39110197 0.91661181 -388.57318 0 69900 -388.57318 -388.57318 0.0072662292 -0.027878361 0.0016063063 0.048070742 -388.57318 0 69940 -388.57318 -388.57318 -9.1362301e-05 -0.00058496801 -0.00032327744 0.00063415856 -388.57318 0 Loop time of 0.352818 on 1 procs for 439 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.561817598 -388.573176933 -388.573176933 Force two-norm initial, final = 0.873275 1.29922e-06 Force max component initial, final = 0.649248 7.59974e-07 Final line search alpha, max atom move = 1 7.59974e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25317 | 0.25317 | 0.25317 | 0.0 | 71.76 Neigh | 0.052268 | 0.052268 | 0.052268 | 0.0 | 14.81 Comm | 0.013553 | 0.013553 | 0.013553 | 0.0 | 3.84 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.13 Other | | 0.03329 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 141 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69940 -388.57477 -388.57477 -458.71422 -484.56063 -176.67842 -714.90359 -388.57477 0 70000 -388.5951 -388.5951 -151.42418 -162.45193 -163.76761 -128.053 -388.5951 0 70100 -388.59815 -388.59815 4.9748948 8.9761962 4.4340765 1.5144117 -388.59815 0 70200 -388.59825 -388.59825 2.6609337 8.9891991 -0.21166969 -0.79472829 -388.59825 0 70300 -388.59826 -388.59826 3.4159144 4.1590649 5.0417233 1.0469548 -388.59826 0 70400 -388.59827 -388.59827 2.1855345 2.9791884 1.6188025 1.9586124 -388.59827 0 70500 -388.59827 -388.59827 0.32968634 -0.18500165 0.22913092 0.94492976 -388.59827 0 70600 -388.59827 -388.59827 0.03813109 0.18841634 -0.15033836 0.076315295 -388.59827 0 70700 -388.59827 -388.59827 0.0018073094 -0.047601124 0.018094256 0.034928796 -388.59827 0 70800 -388.59827 -388.59827 -0.00090070731 -0.00011566033 -0.0012511387 -0.0013353229 -388.59827 0 70900 -388.59827 -388.59827 -1.1739928e-07 -5.4612473e-08 -4.2219823e-07 1.2461286e-07 -388.59827 0 71000 -388.59827 -388.59827 2.2871706e-08 4.6254985e-08 -6.7415273e-09 2.910166e-08 -388.59827 0 71100 -388.59827 -388.59827 -6.3071736e-09 5.3361341e-09 -2.3438334e-08 -8.1932062e-10 -388.59827 0 71200 -388.59827 -388.59827 -4.5457066e-09 -5.7322228e-09 -2.7291154e-09 -5.1757816e-09 -388.59827 0 71205 -388.59827 -388.59827 1.7934496e-09 2.3989562e-09 9.6676275e-10 2.0146297e-09 -388.59827 0 Loop time of 0.958582 on 1 procs for 1265 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 = -388.574772089 -388.598273798 -388.598273798 Force two-norm initial, final = 1.07467 5.38406e-12 Force max component initial, final = 0.855319 2.86278e-12 Final line search alpha, max atom move = 1 2.86278e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75636 | 0.75636 | 0.75636 | 0.0 | 78.90 Neigh | 0.063646 | 0.063646 | 0.063646 | 0.0 | 6.64 Comm | 0.034423 | 0.034423 | 0.034423 | 0.0 | 3.59 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.03 Modify | 0.0012813 | 0.0012813 | 0.0012813 | 0.0 | 0.13 Other | | 0.1026 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 161 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71205 -388.64843 -388.64843 -470.04758 -429.60582 -218.11926 -762.41767 -388.64843 0 71300 -388.66609 -388.66609 41.78937 16.631153 -7.0703845 115.80734 -388.66609 0 71400 -388.66742 -388.66742 18.573334 45.560224 16.661184 -6.501405 -388.66742 0 71500 -388.66772 -388.66772 21.829046 4.0274705 17.641074 43.818593 -388.66772 0 71600 -388.66798 -388.66798 6.5862669 4.9622571 5.9854519 8.8110917 -388.66798 0 71700 -388.66799 -388.66799 -0.12568788 0.18477112 -0.8878459 0.32601113 -388.66799 0 71800 -388.66799 -388.66799 0.19678084 0.22505104 0.2136014 0.15169009 -388.66799 0 71900 -388.66799 -388.66799 0.26883847 0.16060078 0.32801807 0.31789655 -388.66799 0 72000 -388.66799 -388.66799 0.0022870122 0.0013946957 -0.0050854571 0.010551798 -388.66799 0 72100 -388.66799 -388.66799 -1.8617135e-05 -1.8884304e-05 -2.3672807e-05 -1.3294294e-05 -388.66799 0 72200 -388.66799 -388.66799 -2.2158183e-09 -1.4493495e-08 -1.0989094e-08 1.8835134e-08 -388.66799 0 72228 -388.66799 -388.66799 -1.550229e-08 -1.7237607e-08 -9.9738151e-09 -1.9295448e-08 -388.66799 0 Loop time of 0.874423 on 1 procs for 1023 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648432778 -388.66798819 -388.66798819 Force two-norm initial, final = 1.10572 4.03378e-11 Force max component initial, final = 0.910008 2.30358e-11 Final line search alpha, max atom move = 1 2.30358e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62225 | 0.62225 | 0.62225 | 0.0 | 71.16 Neigh | 0.13147 | 0.13147 | 0.13147 | 0.0 | 15.03 Comm | 0.034407 | 0.034407 | 0.034407 | 0.0 | 3.93 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.13 Other | | 0.08496 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 340 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72228 -388.7488 -388.7488 -462.75962 -361.37057 -199.28115 -827.62713 -388.7488 0 72300 -388.76177 -388.76177 8.4525338 -34.700389 -3.9915197 64.04951 -388.76177 0 72400 -388.76257 -388.76257 -12.832194 -8.3679823 -10.350239 -19.77836 -388.76257 0 72500 -388.76261 -388.76261 -0.095989166 -0.70440262 1.2100641 -0.79362896 -388.76261 0 72600 -388.76262 -388.76262 -0.046821661 -0.11716301 0.0095396643 -0.032841635 -388.76262 0 72700 -388.76262 -388.76262 0.011851968 -0.026403898 0.074886518 -0.012926717 -388.76262 0 72800 -388.76262 -388.76262 0.035558827 -0.064501882 0.09741132 0.073767043 -388.76262 0 72900 -388.76262 -388.76262 0.0018404649 0.00052076289 0.0032046767 0.0017959551 -388.76262 0 73000 -388.76262 -388.76262 1.9673639e-05 -5.8044358e-05 5.3115211e-05 6.3950064e-05 -388.76262 0 73046 -388.76262 -388.76262 6.9391858e-07 5.6390386e-07 8.3111965e-07 6.8673222e-07 -388.76262 0 Loop time of 0.622077 on 1 procs for 818 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.748804185 -388.762617699 -388.762617699 Force two-norm initial, final = 1.13901 1.77687e-09 Force max component initial, final = 0.986441 9.89631e-10 Final line search alpha, max atom move = 1 9.89631e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47573 | 0.47573 | 0.47573 | 0.0 | 76.47 Neigh | 0.058249 | 0.058249 | 0.058249 | 0.0 | 9.36 Comm | 0.023 | 0.023 | 0.023 | 0.0 | 3.70 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.13 Other | | 0.0641 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 162 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73046 -388.86119 -388.86119 -478.22656 -333.35372 -162.58972 -938.73624 -388.86119 0 73100 -388.87426 -388.87426 20.782534 67.136677 10.783542 -15.572617 -388.87426 0 73200 -388.87509 -388.87509 -2.0272789 -1.2334253 -2.677636 -2.1707755 -388.87509 0 73300 -388.87509 -388.87509 -2.6855125 -3.4513877 -1.3784637 -3.2266862 -388.87509 0 73400 -388.87509 -388.87509 -1.0479964 -4.4861608 1.3461725 -0.0040009638 -388.87509 0 73500 -388.8751 -388.8751 -0.99405094 -1.3636603 -0.16343184 -1.4550607 -388.8751 0 73600 -388.8751 -388.8751 -0.27900554 -0.30858332 -0.45804904 -0.070384263 -388.8751 0 73700 -388.8751 -388.8751 -0.17068015 0.19665686 -0.28647117 -0.42222615 -388.8751 0 73800 -388.8751 -388.8751 -0.16550393 -0.078199038 0.045700596 -0.46401336 -388.8751 0 73900 -388.8751 -388.8751 -0.0056705678 -0.010480121 0.00084194323 -0.0073735255 -388.8751 0 74000 -388.8751 -388.8751 -1.0046238e-05 -1.0085745e-05 -9.4517985e-06 -1.0601169e-05 -388.8751 0 74100 -388.8751 -388.8751 2.0206642e-08 -5.4379796e-07 7.4687619e-07 -1.424583e-07 -388.8751 0 74200 -388.8751 -388.8751 -1.6463315e-09 8.9129045e-10 -5.0734201e-09 -7.5686495e-10 -388.8751 0 74298 -388.8751 -388.8751 7.2606541e-09 7.1236415e-09 5.7139282e-09 8.9443926e-09 -388.8751 0 Loop time of 0.907668 on 1 procs for 1252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861192164 -388.875095956 -388.875095956 Force two-norm initial, final = 1.2417 1.52305e-11 Force max component initial, final = 1.11773 1.06512e-11 Final line search alpha, max atom move = 1 1.06512e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73068 | 0.73068 | 0.73068 | 0.0 | 80.50 Neigh | 0.042459 | 0.042459 | 0.042459 | 0.0 | 4.68 Comm | 0.032537 | 0.032537 | 0.032537 | 0.0 | 3.58 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.03 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.14 Other | | 0.1005 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 109 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74298 -388.98894 -388.98894 -491.07907 -324.20695 -144.32679 -1004.7035 -388.98894 0 74300 -388.98975 -388.98975 -57.312976 -107.13206 -142.45754 77.650673 -388.98975 0 74400 -389.00266 -389.00266 -12.544091 -21.031585 -4.7760654 -11.824623 -389.00266 0 74500 -389.00271 -389.00271 -5.1977018 -7.6657931 -7.3205269 -0.60678543 -389.00271 0 74600 -389.00272 -389.00272 -3.8255842 -2.7856486 -1.5349186 -7.1561852 -389.00272 0 74700 -389.00274 -389.00274 -0.12437151 -0.14998341 -0.0087299331 -0.21440119 -389.00274 0 74800 -389.00274 -389.00274 -0.12812842 -0.24356216 -0.039828353 -0.10099474 -389.00274 0 74849 -389.00274 -389.00274 -0.025949713 -0.022996007 -0.029426753 -0.025426379 -389.00274 0 Loop time of 0.464513 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98894349 -389.002742297 -389.002742297 Force two-norm initial, final = 1.31001 5.46806e-05 Force max component initial, final = 1.19513 3.49717e-05 Final line search alpha, max atom move = 1 3.49717e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33513 | 0.33513 | 0.33513 | 0.0 | 72.15 Neigh | 0.064669 | 0.064669 | 0.064669 | 0.0 | 13.92 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 3.90 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.13 Other | | 0.04588 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74849 -389.12716 -389.12716 -453.97763 -278.4457 -108.83779 -974.6494 -389.12716 0 74900 -389.1382 -389.1382 52.638642 38.807707 -2.7430876 121.85131 -389.1382 0 75000 -389.13877 -389.13877 3.8550411 3.7839347 2.6094241 5.1717645 -389.13877 0 75100 -389.13878 -389.13878 -0.35521376 -0.051969133 -1.3502527 0.33658058 -389.13878 0 75200 -389.13878 -389.13878 -0.23134001 -0.23624086 -0.22617322 -0.23160594 -389.13878 0 75300 -389.13878 -389.13878 0.01188288 0.011388827 0.012227963 0.012031851 -389.13878 0 75400 -389.13878 -389.13878 0.00033149382 0.00035039896 0.00047762015 0.00016646234 -389.13878 0 75500 -389.13878 -389.13878 1.5965066e-06 1.351624e-06 1.3618726e-06 2.0760234e-06 -389.13878 0 75600 -389.13878 -389.13878 2.6245175e-09 -6.204051e-09 1.73712e-08 -3.2935969e-09 -389.13878 0 75672 -389.13878 -389.13878 4.5725656e-09 7.4206721e-09 1.6474441e-09 4.6495807e-09 -389.13878 0 Loop time of 0.604999 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.127158325 -389.138778516 -389.138778516 Force two-norm initial, final = 1.25477 1.09733e-11 Force max component initial, final = 1.15832 8.81112e-12 Final line search alpha, max atom move = 1 8.81112e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47501 | 0.47501 | 0.47501 | 0.0 | 78.51 Neigh | 0.041696 | 0.041696 | 0.041696 | 0.0 | 6.89 Comm | 0.02216 | 0.02216 | 0.02216 | 0.0 | 3.66 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.13 Other | | 0.0652 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75672 -389.26361 -389.26361 -350.47211 -148.76129 -63.280941 -839.3741 -389.26361 0 75700 -389.27118 -389.27118 5.2298044 33.567823 38.957875 -56.836286 -389.27118 0 75800 -389.27201 -389.27201 2.4889061 -2.2737397 1.7982687 7.9421894 -389.27201 0 75900 -389.27202 -389.27202 1.3112339 1.1763458 -0.29589682 3.0532527 -389.27202 0 76000 -389.27202 -389.27202 0.41761144 0.35154122 0.98677477 -0.085481664 -389.27202 0 76100 -389.27202 -389.27202 0.44892359 0.96421279 0.069085497 0.31347248 -389.27202 0 76200 -389.27202 -389.27202 0.059693688 0.015077738 0.10658302 0.057420305 -389.27202 0 76300 -389.27202 -389.27202 0.012685211 0.0081172896 0.015870496 0.014067848 -389.27202 0 76400 -389.27202 -389.27202 0.004026041 -0.066634788 0.022581523 0.056131389 -389.27202 0 76443 -389.27202 -389.27202 -0.0041801668 -0.0054930879 -0.0058145735 -0.0012328391 -389.27202 0 Loop time of 0.559737 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263610328 -389.272017113 -389.272017113 Force two-norm initial, final = 1.05664 1.2401e-05 Force max component initial, final = 0.996805 6.90157e-06 Final line search alpha, max atom move = 1 6.90157e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44206 | 0.44206 | 0.44206 | 0.0 | 78.98 Neigh | 0.037472 | 0.037472 | 0.037472 | 0.0 | 6.69 Comm | 0.020073 | 0.020073 | 0.020073 | 0.0 | 3.59 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.14 Other | | 0.05918 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 105 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76443 -389.38424 -389.38424 -214.84915 16.923977 -4.0504096 -657.42103 -389.38424 0 76500 -389.38938 -389.38938 -19.523362 -31.540496 15.124398 -42.153988 -389.38938 0 76600 -389.3895 -389.3895 1.4733638 2.2693009 2.6996617 -0.54887116 -389.3895 0 76700 -389.3895 -389.3895 2.4690256 3.8832868 -0.1385652 3.6623554 -389.3895 0 76800 -389.38951 -389.38951 0.36729328 7.3179532 -1.265732 -4.9503413 -389.38951 0 76900 -389.38951 -389.38951 -0.14208603 -0.31818496 -0.06438076 -0.043692377 -389.38951 0 77000 -389.38951 -389.38951 -0.091966748 -0.1542625 0.033815664 -0.15545341 -389.38951 0 77100 -389.38951 -389.38951 -0.027303323 -0.059302216 -0.0013877331 -0.02122002 -389.38951 0 77200 -389.38951 -389.38951 -0.00018105799 -0.0011877959 0.004486656 -0.0038420341 -389.38951 0 77204 -389.38951 -389.38951 -0.00045928841 -0.00043950866 -0.00035709353 -0.00058126303 -389.38951 0 Loop time of 0.516266 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384236875 -389.389513633 -389.389513633 Force two-norm initial, final = 0.815925 1.21105e-06 Force max component initial, final = 0.780323 6.90183e-07 Final line search alpha, max atom move = 1 6.90183e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42336 | 0.42336 | 0.42336 | 0.0 | 82.00 Neigh | 0.018581 | 0.018581 | 0.018581 | 0.0 | 3.60 Comm | 0.017757 | 0.017757 | 0.017757 | 0.0 | 3.44 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.15 Other | | 0.05568 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77204 -389.47791 -389.47791 -125.4771 76.942763 31.415488 -484.78956 -389.47791 0 77300 -389.48095 -389.48095 -0.89063131 -2.016978 -0.81764047 0.16272455 -389.48095 0 77400 -389.48096 -389.48096 0.21671922 0.36382473 0.18604794 0.10028499 -389.48096 0 77500 -389.48096 -389.48096 0.48344492 0.86410893 -0.16376361 0.74998945 -389.48096 0 77600 -389.48096 -389.48096 -0.08339502 -0.52524048 -0.35830989 0.63336531 -389.48096 0 77700 -389.48096 -389.48096 0.068033158 0.062552709 0.077111839 0.064434924 -389.48096 0 77800 -389.48096 -389.48096 -0.0015488894 -0.0013189295 -0.00074605664 -0.002581682 -389.48096 0 77900 -389.48096 -389.48096 -8.5356844e-08 -1.4310209e-05 3.6612954e-05 -2.2558815e-05 -389.48096 0 78000 -389.48096 -389.48096 -9.7914519e-08 -1.4687943e-06 1.3175314e-06 -1.4248071e-07 -389.48096 0 78068 -389.48096 -389.48096 1.0142362e-08 1.1007561e-08 9.7708715e-09 9.6486534e-09 -389.48096 0 Loop time of 0.644236 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477914982 -389.480958803 -389.480958803 Force two-norm initial, final = 0.610503 2.43016e-11 Force max component initial, final = 0.575254 1.30553e-11 Final line search alpha, max atom move = 1 1.30553e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51689 | 0.51689 | 0.51689 | 0.0 | 80.23 Neigh | 0.031936 | 0.031936 | 0.031936 | 0.0 | 4.96 Comm | 0.022921 | 0.022921 | 0.022921 | 0.0 | 3.56 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.14 Other | | 0.07141 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78068 -389.5406 -389.5406 -78.466368 37.857995 51.614082 -324.87118 -389.5406 0 78100 -389.542 -389.542 -1.4758005 -7.7621384 -2.1571893 5.4919261 -389.542 0 78200 -389.54209 -389.54209 3.5235 3.9201234 7.4172888 -0.76691224 -389.54209 0 78300 -389.54209 -389.54209 1.6482203 -0.83772743 3.1441525 2.6382358 -389.54209 0 78400 -389.54209 -389.54209 0.27894614 0.08216417 0.66786325 0.086810998 -389.54209 0 78500 -389.54209 -389.54209 0.013213209 0.015328451 0.0050127522 0.019298424 -389.54209 0 78600 -389.54209 -389.54209 5.9227849e-06 7.9134102e-05 -4.7153833e-05 -1.4211914e-05 -389.54209 0 78634 -389.54209 -389.54209 3.4667182e-05 0.00010371991 1.4169692e-05 -1.3888055e-05 -389.54209 0 Loop time of 0.417952 on 1 procs for 566 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540598058 -389.542089022 -389.542089022 Force two-norm initial, final = 0.411602 1.26243e-07 Force max component initial, final = 0.385434 1.23021e-07 Final line search alpha, max atom move = 1 1.23021e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33119 | 0.33119 | 0.33119 | 0.0 | 79.24 Neigh | 0.024953 | 0.024953 | 0.024953 | 0.0 | 5.97 Comm | 0.015225 | 0.015225 | 0.015225 | 0.0 | 3.64 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.15 Other | | 0.04586 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78634 -389.5728 -389.5728 -16.273336 29.256526 64.089065 -142.1656 -389.5728 0 78700 -389.57311 -389.57311 -1.2808 -0.091998553 0.82877543 -4.5791768 -389.57311 0 78800 -389.57312 -389.57312 0.80230325 0.67129234 0.90481675 0.83080064 -389.57312 0 78900 -389.57312 -389.57312 -0.0065859859 -0.0055910027 -0.0089362438 -0.0052307111 -389.57312 0 79000 -389.57312 -389.57312 -7.5151604e-08 -9.1810136e-05 8.4999632e-05 6.5850492e-06 -389.57312 0 79100 -389.57312 -389.57312 1.9912563e-08 2.2155734e-08 1.9586856e-08 1.7995099e-08 -389.57312 0 79200 -389.57312 -389.57312 -3.0538714e-09 -5.5568938e-09 -1.1808749e-09 -2.4238456e-09 -389.57312 0 79286 -389.57312 -389.57312 1.4403701e-09 1.1914971e-11 2.9378681e-09 1.3713272e-09 -389.57312 0 Loop time of 0.445921 on 1 procs for 652 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572803028 -389.573123673 -389.573123673 Force two-norm initial, final = 0.196009 4.52618e-12 Force max component initial, final = 0.168652 3.48479e-12 Final line search alpha, max atom move = 1 3.48479e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36713 | 0.36713 | 0.36713 | 0.0 | 82.33 Neigh | 0.01267 | 0.01267 | 0.01267 | 0.0 | 2.84 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 3.47 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.14 Other | | 0.04992 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79286 -389.57903 -389.57903 10.910778 -17.567361 59.681891 -9.3821964 -389.57903 0 79300 -389.57904 -389.57904 -1.9293916 -1.4670067 -0.72241906 -3.5987489 -389.57904 0 79400 -389.57904 -389.57904 0.015804525 -0.084560385 0.14749318 -0.015519221 -389.57904 0 79500 -389.57904 -389.57904 0.04033258 0.0089354469 0.061566162 0.050496133 -389.57904 0 79600 -389.57904 -389.57904 -9.0501872e-06 -0.013826504 0.010084848 0.0037145052 -389.57904 0 79700 -389.57904 -389.57904 -3.8021428e-05 -0.00087524647 0.00084173943 -8.0557252e-05 -389.57904 0 79800 -389.57904 -389.57904 -6.8142816e-06 -6.9450541e-06 -7.3216328e-06 -6.176158e-06 -389.57904 0 79900 -389.57904 -389.57904 -2.3674645e-08 -2.2891165e-08 -1.3138227e-08 -3.4994543e-08 -389.57904 0 80000 -389.57904 -389.57904 5.8356912e-09 -4.3161901e-10 1.0520481e-08 7.4182114e-09 -389.57904 0 80052 -389.57904 -389.57904 -4.915464e-10 -8.9796174e-10 -1.2392093e-10 -4.5275652e-10 -389.57904 0 Loop time of 0.545729 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.579032944 -389.579037001 -389.579037001 Force two-norm initial, final = 0.0746517 1.77692e-12 Force max component initial, final = 0.0707996 1.0653e-12 Final line search alpha, max atom move = 1 1.0653e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4625 | 0.4625 | 0.4625 | 0.0 | 84.75 Neigh | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.17 Comm | 0.018232 | 0.018232 | 0.018232 | 0.0 | 3.34 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.14 Other | | 0.06314 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 80052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80052 -389.56904 -389.56904 -7.9466383 -9.4264162 -45.890251 31.476752 -389.56904 0 80100 -389.56906 -389.56906 1.6486276 -1.102511 3.7033137 2.34508 -389.56906 0 80200 -389.56906 -389.56906 0.24446342 0.54686277 0.35942456 -0.17289708 -389.56906 0 80300 -389.56906 -389.56906 0.055893203 0.046932768 0.11559306 0.0051537799 -389.56906 0 80400 -389.56906 -389.56906 0.069439021 0.12321985 0.090794913 -0.0056977018 -389.56906 0 80500 -389.56906 -389.56906 -6.0077982e-06 -8.1350976e-05 3.0790694e-05 3.2536887e-05 -389.56906 0 80600 -389.56906 -389.56906 -2.8804035e-05 -0.00015690181 -4.5046927e-05 0.00011553663 -389.56906 0 80700 -389.56906 -389.56906 2.4812456e-07 1.5719128e-07 3.4984327e-07 2.3733913e-07 -389.56906 0 80779 -389.56906 -389.56906 -2.6913896e-08 -1.820464e-08 -3.1640241e-08 -3.0896806e-08 -389.56906 0 Loop time of 0.507277 on 1 procs for 727 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.569042865 -389.569056809 -389.569056809 Force two-norm initial, final = 0.0677247 5.95765e-11 Force max component initial, final = 0.0544396 3.75368e-11 Final line search alpha, max atom move = 1 3.75368e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42884 | 0.42884 | 0.42884 | 0.0 | 84.54 Neigh | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.42 Comm | 0.0176 | 0.0176 | 0.0176 | 0.0 | 3.47 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.14 Other | | 0.05788 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 80779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80779 -389.55345 -389.55345 9.4535218 -106.73794 59.883524 75.214978 -389.55345 0 80800 -389.55355 -389.55355 11.386109 3.2736918 13.629292 17.255342 -389.55355 0 80900 -389.55355 -389.55355 2.6798298 5.46796 0.67806003 1.8934694 -389.55355 0 81000 -389.55355 -389.55355 0.45474051 0.069507167 0.87897748 0.41573688 -389.55355 0 81100 -389.55355 -389.55355 0.35191291 0.49496827 0.66193796 -0.10116749 -389.55355 0 81200 -389.55355 -389.55355 -0.096285588 -0.12275995 -0.051513149 -0.11458367 -389.55355 0 81300 -389.55355 -389.55355 1.9542283e-06 0.00096166565 0.00038630048 -0.0013421034 -389.55355 0 81400 -389.55355 -389.55355 1.9832313e-06 -1.0596748e-05 2.2107799e-05 -5.5613573e-06 -389.55355 0 81500 -389.55355 -389.55355 -1.2766445e-08 -1.0496054e-06 -1.9310268e-07 1.2044087e-06 -389.55355 0 81600 -389.55355 -389.55355 4.6358805e-08 3.9867971e-09 4.537953e-08 8.9710087e-08 -389.55355 0 81700 -389.55355 -389.55355 -3.7397374e-09 -7.7243011e-09 5.64557e-09 -9.1404812e-09 -389.55355 0 81756 -389.55355 -389.55355 -3.3985729e-10 2.3024515e-10 4.8887649e-10 -1.7386935e-09 -389.55355 0 Loop time of 0.700024 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.553453301 -389.553553068 -389.553553068 Force two-norm initial, final = 0.17317 3.60186e-12 Force max component initial, final = 0.126622 2.06241e-12 Final line search alpha, max atom move = 1 2.06241e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59091 | 0.59091 | 0.59091 | 0.0 | 84.41 Neigh | 0.0039012 | 0.0039012 | 0.0039012 | 0.0 | 0.56 Comm | 0.023396 | 0.023396 | 0.023396 | 0.0 | 3.34 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.14 Other | | 0.08064 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81756 -389.52619 -389.52619 -20.100151 -184.19706 40.463509 83.433096 -389.52619 0 81800 -389.52631 -389.52631 -1.3829169 -1.9263629 -0.32912407 -1.8932638 -389.52631 0 81900 -389.52631 -389.52631 0.011889719 0.11176742 -0.073976256 -0.0021220093 -389.52631 0 82000 -389.52631 -389.52631 -0.00057510033 0.00019105804 -0.00085344676 -0.0010629123 -389.52631 0 82100 -389.52631 -389.52631 -5.2784064e-06 -3.4884018e-05 -6.7481523e-06 2.5796951e-05 -389.52631 0 82200 -389.52631 -389.52631 -4.5458476e-08 -7.0381569e-08 -1.9511814e-08 -4.6482045e-08 -389.52631 0 82238 -389.52631 -389.52631 1.9928723e-08 -1.3465643e-08 3.7293904e-08 3.5957909e-08 -389.52631 0 Loop time of 0.346176 on 1 procs for 482 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.526190546 -389.526307562 -389.526307562 Force two-norm initial, final = 0.246519 7.18243e-11 Force max component initial, final = 0.218512 4.42365e-11 Final line search alpha, max atom move = 1 4.42365e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28736 | 0.28736 | 0.28736 | 0.0 | 83.01 Neigh | 0.0071633 | 0.0071633 | 0.0071633 | 0.0 | 2.07 Comm | 0.011892 | 0.011892 | 0.011892 | 0.0 | 3.44 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.14 Other | | 0.03918 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82238 -389.49352 -389.49352 -39.318449 -207.85705 6.5059605 83.395743 -389.49352 0 82300 -389.49362 -389.49362 0.56700421 1.6514122 1.8122297 -1.7626292 -389.49362 0 82400 -389.49362 -389.49362 0.47683354 0.87808406 -0.3827282 0.93514475 -389.49362 0 82500 -389.49362 -389.49362 0.34037516 -0.10642149 0.86650361 0.26104335 -389.49362 0 82600 -389.49362 -389.49362 0.07085168 0.03888893 0.060206047 0.11346006 -389.49362 0 82700 -389.49362 -389.49362 4.5128735e-05 -0.0048832277 0.0081694001 -0.0031507861 -389.49362 0 82800 -389.49362 -389.49362 9.9424536e-05 6.2291012e-05 0.00013044648 0.00010553612 -389.49362 0 82900 -389.49362 -389.49362 9.5070426e-08 1.1332717e-07 1.5180809e-07 2.0076017e-08 -389.49362 0 83000 -389.49362 -389.49362 -2.7976408e-08 -2.3986651e-08 -1.3080488e-08 -4.6862084e-08 -389.49362 0 83100 -389.49362 -389.49362 -4.6991064e-09 -3.8491474e-09 1.5995269e-09 -1.1847699e-08 -389.49362 0 83123 -389.49362 -389.49362 -3.5543483e-09 -4.9913394e-09 -6.3329531e-09 6.6124766e-10 -389.49362 0 Loop time of 0.599212 on 1 procs for 885 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493517783 -389.4936247 -389.4936247 Force two-norm initial, final = 0.267187 9.85494e-12 Force max component initial, final = 0.246572 7.5117e-12 Final line search alpha, max atom move = 1 7.5117e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50627 | 0.50627 | 0.50627 | 0.0 | 84.49 Neigh | 0.0051498 | 0.0051498 | 0.0051498 | 0.0 | 0.86 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 3.35 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.15 Other | | 0.06668 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83123 -389.4595 -389.4595 -24.873207 -155.82745 -23.292477 104.50031 -389.4595 0 83200 -389.45962 -389.45962 -0.70171974 -0.62791265 -0.98981926 -0.48742731 -389.45962 0 83300 -389.45962 -389.45962 -0.016052275 -0.033121359 0.0064532488 -0.021488717 -389.45962 0 83400 -389.45962 -389.45962 0.00019577648 0.0010966403 -0.000815422 0.0003061112 -389.45962 0 83500 -389.45962 -389.45962 -0.00025488854 -0.00067644782 -0.00056082521 0.00047260741 -389.45962 0 83600 -389.45962 -389.45962 -1.9270949e-08 -1.9957777e-08 -5.6660611e-09 -3.2189007e-08 -389.45962 0 83642 -389.45962 -389.45962 -3.8556722e-09 -1.4888272e-08 4.0072029e-09 -6.8594739e-10 -389.45962 0 Loop time of 0.348754 on 1 procs for 519 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459502809 -389.45961825 -389.45961825 Force two-norm initial, final = 0.226203 1.93872e-11 Force max component initial, final = 0.184841 1.7663e-11 Final line search alpha, max atom move = 1 1.7663e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29319 | 0.29319 | 0.29319 | 0.0 | 84.07 Neigh | 0.005331 | 0.005331 | 0.005331 | 0.0 | 1.53 Comm | 0.011542 | 0.011542 | 0.011542 | 0.0 | 3.31 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.15 Other | | 0.03807 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83642 -389.42786 -389.42786 12.819979 -62.962412 -29.310653 130.733 -389.42786 0 83700 -389.428 -389.428 4.9550813 4.4921901 4.511561 5.8614928 -389.428 0 83800 -389.428 -389.428 -0.421511 -0.50355141 0.32983099 -1.0908126 -389.428 0 83900 -389.428 -389.428 -0.013673828 0.15929803 -0.64792755 0.44760803 -389.428 0 84000 -389.428 -389.428 -0.031540918 -0.011657249 -0.054248344 -0.028717163 -389.428 0 84100 -389.428 -389.428 -0.00015155159 0.0010816561 -0.0010895324 -0.00044677838 -389.428 0 84200 -389.428 -389.428 -4.0944075e-07 -9.4388551e-08 2.2724189e-06 -3.4063526e-06 -389.428 0 84300 -389.428 -389.428 -1.6108771e-08 -7.1218967e-08 2.6095509e-08 -3.2028536e-09 -389.428 0 84393 -389.428 -389.428 -1.8067557e-09 -1.8031152e-09 -5.7508746e-10 -3.0420646e-09 -389.428 0 Loop time of 0.518629 on 1 procs for 751 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427863401 -389.42799965 -389.42799965 Force two-norm initial, final = 0.178431 5.54715e-12 Force max component initial, final = 0.155068 3.60778e-12 Final line search alpha, max atom move = 1 3.60778e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4305 | 0.4305 | 0.4305 | 0.0 | 83.01 Neigh | 0.013691 | 0.013691 | 0.013691 | 0.0 | 2.64 Comm | 0.017419 | 0.017419 | 0.017419 | 0.0 | 3.36 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.14 Other | | 0.05615 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84393 -389.40173 -389.40173 33.502643 1.7504365 -35.723982 134.48148 -389.40173 0 84400 -389.4018 -389.4018 2.824873 -0.27244602 -1.1843408 9.9314059 -389.4018 0 84500 -389.40186 -389.40186 0.83050559 0.9332887 0.17490317 1.3833249 -389.40186 0 84600 -389.40186 -389.40186 1.3924598 3.0134277 -0.5681878 1.7321394 -389.40186 0 84700 -389.40186 -389.40186 0.86880888 0.11518495 1.7219704 0.76927133 -389.40186 0 84800 -389.40186 -389.40186 -0.056014455 -0.060919602 -0.052074295 -0.055049467 -389.40186 0 84900 -389.40186 -389.40186 -0.002654163 0.0069912993 -0.00073710104 -0.014216687 -389.40186 0 85000 -389.40186 -389.40186 -0.00032158877 -0.0019614712 -0.0023903096 0.0033870144 -389.40186 0 85100 -389.40186 -389.40186 0.0003064026 0.00030575387 0.00031291689 0.00030053703 -389.40186 0 85200 -389.40186 -389.40186 3.8451853e-07 3.8770447e-07 4.0373296e-07 3.6211816e-07 -389.40186 0 85300 -389.40186 -389.40186 3.2415297e-09 2.2457248e-09 4.7952409e-09 2.6836233e-09 -389.40186 0 85326 -389.40186 -389.40186 -5.6675039e-10 -6.8810648e-10 -3.3067601e-10 -6.8146869e-10 -389.40186 0 Loop time of 0.646016 on 1 procs for 933 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401728265 -389.401857608 -389.401857608 Force two-norm initial, final = 0.167381 3.56921e-12 Force max component initial, final = 0.159517 8.23584e-13 Final line search alpha, max atom move = 1 8.23584e-13 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54311 | 0.54311 | 0.54311 | 0.0 | 84.07 Neigh | 0.0074165 | 0.0074165 | 0.0074165 | 0.0 | 1.15 Comm | 0.021696 | 0.021696 | 0.021696 | 0.0 | 3.36 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.15 Other | | 0.07267 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 85326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85326 -389.38141 -389.38141 58.949677 46.709549 -27.942124 158.08161 -389.38141 0 85400 -389.38158 -389.38158 0.09060301 -1.4991392 1.7951573 -0.024209108 -389.38158 0 85500 -389.38158 -389.38158 0.045496574 0.079293879 0.047939356 0.0092564887 -389.38158 0 85600 -389.38158 -389.38158 0.0074053024 -0.041015944 0.053659196 0.0095726552 -389.38158 0 85700 -389.38158 -389.38158 0.0050243663 0.0048587632 0.004978321 0.0052360146 -389.38158 0 85707 -389.38158 -389.38158 -0.00027659061 -0.00015411717 -0.00042539054 -0.00025026411 -389.38158 0 Loop time of 0.270458 on 1 procs for 381 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381409549 -389.38157849 -389.38157849 Force two-norm initial, final = 0.200508 1.33913e-06 Force max component initial, final = 0.18752 5.04724e-07 Final line search alpha, max atom move = 1 5.04724e-07 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22003 | 0.22003 | 0.22003 | 0.0 | 81.35 Neigh | 0.011801 | 0.011801 | 0.011801 | 0.0 | 4.36 Comm | 0.0092604 | 0.0092604 | 0.0092604 | 0.0 | 3.42 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.13 Other | | 0.02892 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 85707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85707 -389.36488 -389.36488 66.238197 44.82312 -14.158915 168.05038 -389.36488 0 85800 -389.36505 -389.36505 -0.63958621 -1.216814 0.26409263 -0.96603725 -389.36505 0 85900 -389.36505 -389.36505 -0.0028085085 -0.01179806 -0.0081278014 0.011500336 -389.36505 0 86000 -389.36505 -389.36505 -0.031628213 -0.12719408 0.01149745 0.020811995 -389.36505 0 86029 -389.36505 -389.36505 0.015848128 0.014843999 0.078208967 -0.045508581 -389.36505 0 Loop time of 0.219476 on 1 procs for 322 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364879554 -389.365053362 -389.365053362 Force two-norm initial, final = 0.208612 0.000112137 Force max component initial, final = 0.199362 9.28022e-05 Final line search alpha, max atom move = 1 9.28022e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17563 | 0.17563 | 0.17563 | 0.0 | 80.02 Neigh | 0.013262 | 0.013262 | 0.013262 | 0.0 | 6.04 Comm | 0.0075893 | 0.0075893 | 0.0075893 | 0.0 | 3.46 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.14 Other | | 0.02264 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86029 -389.35027 -389.35027 34.425245 -53.48557 3.0310927 153.73021 -389.35027 0 86100 -389.3504 -389.3504 -0.010228953 -0.13917978 0.22492269 -0.11642977 -389.3504 0 86200 -389.35041 -389.35041 -0.027231607 0.098561883 -0.1770137 -0.0032430026 -389.35041 0 86263 -389.35041 -389.35041 -0.013008431 0.01938179 0.00082266806 -0.05922975 -389.35041 0 Loop time of 0.174101 on 1 procs for 234 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35026653 -389.350406448 -389.350406448 Force two-norm initial, final = 0.193988 7.53267e-05 Force max component initial, final = 0.182391 7.02618e-05 Final line search alpha, max atom move = 1 7.02618e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13484 | 0.13484 | 0.13484 | 0.0 | 77.45 Neigh | 0.015014 | 0.015014 | 0.015014 | 0.0 | 8.62 Comm | 0.0062692 | 0.0062692 | 0.0062692 | 0.0 | 3.60 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.13 Other | | 0.01772 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 86263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86263 -389.34011 -389.34011 48.716836 -49.112226 22.617422 172.64531 -389.34011 0 86300 -389.34026 -389.34026 -5.833431 -5.7764527 -5.8328635 -5.890977 -389.34026 0 86400 -389.34029 -389.34029 0.015111765 0.05730944 -0.022871085 0.010896942 -389.34029 0 86500 -389.34029 -389.34029 0.0055879628 0.0051468522 0.0057433759 0.0058736602 -389.34029 0 86600 -389.34029 -389.34029 9.5824093e-06 -4.1577705e-05 -1.3822037e-05 8.4146969e-05 -389.34029 0 86700 -389.34029 -389.34029 2.5774832e-08 -1.874748e-07 -1.609486e-07 4.257479e-07 -389.34029 0 86800 -389.34029 -389.34029 1.8922659e-09 8.2429667e-09 -4.4214398e-09 1.8552708e-09 -389.34029 0 86900 -389.34029 -389.34029 -6.6319335e-09 -3.2440398e-09 -2.8097702e-09 -1.3841991e-08 -389.34029 0 86962 -389.34029 -389.34029 1.7886875e-09 4.8778719e-10 1.7665971e-09 3.1116783e-09 -389.34029 0 Loop time of 0.523115 on 1 procs for 699 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340110572 -389.340289936 -389.340289936 Force two-norm initial, final = 0.215597 4.38162e-12 Force max component initial, final = 0.204845 3.69149e-12 Final line search alpha, max atom move = 1 3.69149e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42761 | 0.42761 | 0.42761 | 0.0 | 81.74 Neigh | 0.018393 | 0.018393 | 0.018393 | 0.0 | 3.52 Comm | 0.017976 | 0.017976 | 0.017976 | 0.0 | 3.44 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.14 Other | | 0.05825 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86962 -389.33768 -389.33768 80.845046 -6.2863507 37.694649 211.12684 -389.33768 0 87000 -389.33792 -389.33792 1.513333 4.5070051 -3.2886261 3.3216201 -389.33792 0 87100 -389.33795 -389.33795 1.5694223 1.4609124 -0.54359041 3.7909448 -389.33795 0 87200 -389.33795 -389.33795 0.5259263 0.58735147 -0.35954376 1.3499712 -389.33795 0 87300 -389.33795 -389.33795 0.10557752 0.042115106 0.020423798 0.25419365 -389.33795 0 87400 -389.33795 -389.33795 0.0023103384 -0.048742488 0.088120885 -0.032447382 -389.33795 0 87500 -389.33795 -389.33795 1.7593763e-05 -8.1543271e-05 0.00011769757 1.6626989e-05 -389.33795 0 87595 -389.33795 -389.33795 -6.7858734e-05 -6.172793e-05 -8.0270763e-05 -6.157751e-05 -389.33795 0 Loop time of 0.443689 on 1 procs for 633 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33767696 -389.337949745 -389.337949745 Force two-norm initial, final = 0.255776 1.40878e-07 Force max component initial, final = 0.250526 9.527e-08 Final line search alpha, max atom move = 1 9.527e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36605 | 0.36605 | 0.36605 | 0.0 | 82.50 Neigh | 0.015013 | 0.015013 | 0.015013 | 0.0 | 3.38 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 3.36 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.15 Other | | 0.04691 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 87595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87595 -389.34363 -389.34363 114.96073 50.695274 50.632526 243.55438 -389.34363 0 87600 -389.34377 -389.34377 110.88925 43.167479 76.063877 213.43639 -389.34377 0 87700 -389.34401 -389.34401 0.098495441 0.56740844 0.38835007 -0.66027218 -389.34401 0 87800 -389.34401 -389.34401 0.063310168 0.26231994 -0.1579559 0.08556646 -389.34401 0 87843 -389.34401 -389.34401 0.12323098 0.17854014 0.066862997 0.12428981 -389.34401 0 Loop time of 0.198858 on 1 procs for 248 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343631965 -389.344009396 -389.344009396 Force two-norm initial, final = 0.302612 0.000270727 Force max component initial, final = 0.289046 0.000211934 Final line search alpha, max atom move = 1 0.000211934 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15222 | 0.15222 | 0.15222 | 0.0 | 76.55 Neigh | 0.019207 | 0.019207 | 0.019207 | 0.0 | 9.66 Comm | 0.0071361 | 0.0071361 | 0.0071361 | 0.0 | 3.59 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.14 Other | | 0.01997 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 48 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87843 -389.35632 -389.35632 158.63736 139.16308 52.390547 284.35844 -389.35632 0 87900 -389.35681 -389.35681 2.6063998 2.4807409 4.0146099 1.3238488 -389.35681 0 88000 -389.35686 -389.35686 -1.0165313 0.77296653 -2.4526368 -1.3699236 -389.35686 0 88100 -389.35686 -389.35686 -0.140632 -0.088623794 -0.23011731 -0.10315489 -389.35686 0 88200 -389.35686 -389.35686 -0.0074416492 0.07877011 -0.092209463 -0.0088855944 -389.35686 0 88300 -389.35686 -389.35686 -0.00038352738 -0.00036105721 -0.00038682621 -0.00040269872 -389.35686 0 88400 -389.35686 -389.35686 -1.1814792e-06 -1.1428784e-06 -1.0125779e-06 -1.3889813e-06 -389.35686 0 88500 -389.35686 -389.35686 7.1510329e-08 8.0798721e-08 4.8323953e-08 8.5408313e-08 -389.35686 0 88560 -389.35686 -389.35686 -9.9438564e-09 -2.3571431e-08 -3.2344733e-09 -3.0256653e-09 -389.35686 0 Loop time of 0.528292 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356315518 -389.356861085 -389.356861085 Force two-norm initial, final = 0.382367 2.85892e-11 Force max component initial, final = 0.337539 2.79853e-11 Final line search alpha, max atom move = 1 2.79853e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4224 | 0.4224 | 0.4224 | 0.0 | 79.96 Neigh | 0.030695 | 0.030695 | 0.030695 | 0.0 | 5.81 Comm | 0.018677 | 0.018677 | 0.018677 | 0.0 | 3.54 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.15 Other | | 0.0556 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88560 -389.3733 -389.3733 157.9226 171.05237 44.422004 258.29343 -389.3733 0 88600 -389.37376 -389.37376 -4.7867611 -4.7161938 -4.4559919 -5.1880976 -389.37376 0 88700 -389.37381 -389.37381 -0.016202842 0.07331869 0.0036494957 -0.12557671 -389.37381 0 88800 -389.37381 -389.37381 0.024352279 0.046356252 -0.038359695 0.06506028 -389.37381 0 88900 -389.37381 -389.37381 0.00062268157 0.00072035447 0.00069491993 0.00045277033 -389.37381 0 89000 -389.37381 -389.37381 3.4499462e-07 8.7675966e-07 -3.1114783e-07 4.6937203e-07 -389.37381 0 89092 -389.37381 -389.37381 -7.3957952e-10 1.0885184e-10 -1.6881361e-09 -6.3945433e-10 -389.37381 0 Loop time of 0.366082 on 1 procs for 532 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373304374 -389.373811779 -389.373811779 Force two-norm initial, final = 0.372998 3.56728e-12 Force max component initial, final = 0.306683 2.00527e-12 Final line search alpha, max atom move = 1 2.00527e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29905 | 0.29905 | 0.29905 | 0.0 | 81.69 Neigh | 0.014882 | 0.014882 | 0.014882 | 0.0 | 4.07 Comm | 0.01253 | 0.01253 | 0.01253 | 0.0 | 3.42 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.14 Other | | 0.03901 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 89092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89092 -389.39008 -389.39008 102.8284 106.39192 32.682641 169.41064 -389.39008 0 89100 -389.3902 -389.3902 31.426455 64.232751 71.6241 -41.577487 -389.3902 0 89200 -389.39029 -389.39029 5.7656925 8.2621297 2.4569793 6.5779687 -389.39029 0 89300 -389.39029 -389.39029 2.2855065 0.32791007 3.5918197 2.9367897 -389.39029 0 89400 -389.3903 -389.3903 3.0521232 3.4713035 1.7076459 3.9774201 -389.3903 0 89500 -389.39031 -389.39031 0.014343239 -0.16714848 0.0047367489 0.20544145 -389.39031 0 89600 -389.39031 -389.39031 0.0093064584 0.0018466783 -0.00064223865 0.026714936 -389.39031 0 89700 -389.39031 -389.39031 0.0014277086 -0.002170708 0.0029421628 0.0035116712 -389.39031 0 89800 -389.39031 -389.39031 -3.8365742e-05 0.0024006695 0.0029197456 -0.0054355123 -389.39031 0 89900 -389.39031 -389.39031 6.1589045e-06 6.0463845e-06 6.6880201e-06 5.7423089e-06 -389.39031 0 90000 -389.39031 -389.39031 -4.1106687e-09 -4.3170775e-09 -1.0245499e-08 2.2305706e-09 -389.39031 0 90100 -389.39031 -389.39031 3.7036714e-10 1.0542492e-08 5.3135688e-09 -1.4744959e-08 -389.39031 0 90175 -389.39031 -389.39031 -3.7695092e-09 -3.4758433e-09 -2.9788061e-09 -4.8538782e-09 -389.39031 0 Loop time of 0.784125 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390077521 -389.390313453 -389.390313453 Force two-norm initial, final = 0.241724 7.97881e-12 Force max component initial, final = 0.201204 5.7646e-12 Final line search alpha, max atom move = 1 5.7646e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65201 | 0.65201 | 0.65201 | 0.0 | 83.15 Neigh | 0.018558 | 0.018558 | 0.018558 | 0.0 | 2.37 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 3.36 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.13 Other | | 0.08595 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90175 -389.40046 -389.40046 26.337653 16.504324 20.906221 41.602414 -389.40046 0 90200 -389.40047 -389.40047 6.2902465 10.3061 9.2512041 -0.68656462 -389.40047 0 90300 -389.40047 -389.40047 -0.18070284 -0.97164313 -0.58895204 1.0184867 -389.40047 0 90400 -389.40047 -389.40047 -0.30133387 0.29891624 -0.074666829 -1.128251 -389.40047 0 90500 -389.40047 -389.40047 -0.12502434 0.17309575 -0.010375165 -0.53779361 -389.40047 0 90600 -389.40047 -389.40047 0.0083985324 0.0076562869 0.0087001116 0.0088391987 -389.40047 0 90652 -389.40047 -389.40047 -6.7878541e-05 0.00019625913 -6.6294162e-06 -0.00039326534 -389.40047 0 Loop time of 0.33691 on 1 procs for 477 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400457281 -389.400469328 -389.400469328 Force two-norm initial, final = 0.0588915 3.21351e-06 Force max component initial, final = 0.0494192 6.94902e-07 Final line search alpha, max atom move = 1 6.94902e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2806 | 0.2806 | 0.2806 | 0.0 | 83.29 Neigh | 0.0069809 | 0.0069809 | 0.0069809 | 0.0 | 2.07 Comm | 0.011509 | 0.011509 | 0.011509 | 0.0 | 3.42 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.14 Other | | 0.03725 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 90652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90652 -389.39864 -389.39864 -32.046144 -65.790303 18.764337 -49.112464 -389.39864 0 90700 -389.39867 -389.39867 -0.96671746 -4.4687545 1.5446845 0.023917599 -389.39867 0 90800 -389.39867 -389.39867 -1.6403826 -4.3743063 0.72936589 -1.2762073 -389.39867 0 90900 -389.39867 -389.39867 -0.71778046 -1.2035855 -1.0620394 0.11228347 -389.39867 0 91000 -389.39867 -389.39867 -0.41734674 -0.53632937 -0.74580494 0.030094099 -389.39867 0 91100 -389.39867 -389.39867 -0.038640963 -0.024924676 -0.065195332 -0.025802882 -389.39867 0 91200 -389.39867 -389.39867 -0.017706386 0.0095840596 -0.017138087 -0.045565129 -389.39867 0 91300 -389.39867 -389.39867 -0.013230358 -0.029035785 0.034878287 -0.045533575 -389.39867 0 91400 -389.39867 -389.39867 -0.00040576675 -0.0007086011 -0.00028274481 -0.00022595434 -389.39867 0 91463 -389.39867 -389.39867 4.8624493e-07 3.2725029e-05 -2.4219355e-05 -7.0469393e-06 -389.39867 0 Loop time of 0.553941 on 1 procs for 811 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398642645 -389.398672092 -389.398672092 Force two-norm initial, final = 0.100533 5.05228e-08 Force max component initial, final = 0.0781554 3.88758e-08 Final line search alpha, max atom move = 1 3.88758e-08 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46965 | 0.46965 | 0.46965 | 0.0 | 84.78 Neigh | 0.0042851 | 0.0042851 | 0.0042851 | 0.0 | 0.77 Comm | 0.018357 | 0.018357 | 0.018357 | 0.0 | 3.31 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.14 Other | | 0.0607 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 91463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91463 -389.38068 -389.38068 -69.359715 -104.86547 16.539826 -119.7535 -389.38068 0 91500 -389.38077 -389.38077 0.30365271 3.1099841 -0.057643957 -2.141382 -389.38077 0 91600 -389.38079 -389.38079 -0.12477567 -0.036550158 -0.17643119 -0.16134566 -389.38079 0 91700 -389.38079 -389.38079 -0.24326955 -0.25814895 -0.35105647 -0.12060321 -389.38079 0 91800 -389.38079 -389.38079 -0.012448105 0.026758682 -0.078117005 0.014014007 -389.38079 0 91900 -389.38079 -389.38079 -4.698674e-06 6.3070498e-05 -1.3309903e-05 -6.3856617e-05 -389.38079 0 92000 -389.38079 -389.38079 -6.3092922e-09 2.047926e-08 7.4334902e-08 -1.1374204e-07 -389.38079 0 92100 -389.38079 -389.38079 2.4323802e-10 1.3783233e-08 -5.7433505e-09 -7.3101687e-09 -389.38079 0 92162 -389.38079 -389.38079 -4.2581785e-09 -3.4990279e-09 -4.9229637e-09 -4.352544e-09 -389.38079 0 Loop time of 0.491029 on 1 procs for 699 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380683178 -389.38079177 -389.38079177 Force two-norm initial, final = 0.190626 1.10971e-11 Force max component initial, final = 0.142253 5.84656e-12 Final line search alpha, max atom move = 1 5.84656e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40927 | 0.40927 | 0.40927 | 0.0 | 83.35 Neigh | 0.010581 | 0.010581 | 0.010581 | 0.0 | 2.15 Comm | 0.016637 | 0.016637 | 0.016637 | 0.0 | 3.39 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.14 Other | | 0.05372 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 92162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92162 -389.34273 -389.34273 -48.656467 -104.2856 3.1491014 -44.832898 -389.34273 0 92200 -389.34289 -389.34289 1.7777508 2.9192365 -0.54850406 2.96252 -389.34289 0 92300 -389.34289 -389.34289 -0.015009065 -0.0089727538 -0.036956275 0.00090183219 -389.34289 0 92353 -389.34289 -389.34289 -0.00012857044 0.00060580332 0.00092645234 -0.001917967 -389.34289 0 Loop time of 0.134018 on 1 procs for 191 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342728617 -389.342892499 -389.342892499 Force two-norm initial, final = 0.143447 9.72415e-06 Force max component initial, final = 0.123864 2.27795e-06 Final line search alpha, max atom move = 1 2.27795e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11482 | 0.11482 | 0.11482 | 0.0 | 85.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042448 | 0.0042448 | 0.0042448 | 0.0 | 3.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.03 Modify | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.14 Other | | 0.01473 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92353 -389.27895 -389.27895 0.53523585 -108.30789 -0.058817455 109.97242 -389.27895 0 92400 -389.27994 -389.27994 1.9755025 2.0340415 3.5999146 0.29255154 -389.27994 0 92500 -389.27994 -389.27994 0.74484407 -0.029702334 1.5207309 0.7435036 -389.27994 0 92600 -389.27994 -389.27994 0.48908838 0.98891423 0.22695077 0.25140014 -389.27994 0 92700 -389.27994 -389.27994 0.30794469 0.12287102 0.43184438 0.36911868 -389.27994 0 92800 -389.27994 -389.27994 0.031954394 0.033822785 0.026534691 0.035505706 -389.27994 0 92900 -389.27994 -389.27994 -9.6105074e-05 1.7216941e-05 -0.00015017724 -0.00015535492 -389.27994 0 93000 -389.27994 -389.27994 -1.7847662e-08 -3.6277821e-08 -2.0445439e-08 3.1802737e-09 -389.27994 0 93100 -389.27994 -389.27994 9.2200181e-10 -2.4953866e-09 4.4617052e-09 7.9968682e-10 -389.27994 0 93197 -389.27994 -389.27994 -2.8535875e-09 -7.9782894e-10 -1.0553083e-09 -6.7076254e-09 -389.27994 0 Loop time of 0.591138 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278949593 -389.279944889 -389.279944889 Force two-norm initial, final = 0.218972 1.09501e-11 Force max component initial, final = 0.130609 7.96531e-12 Final line search alpha, max atom move = 1 7.96531e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50048 | 0.50048 | 0.50048 | 0.0 | 84.66 Neigh | 0.0053656 | 0.0053656 | 0.0053656 | 0.0 | 0.91 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 3.26 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.15 Other | | 0.06497 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 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 : 93197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93197 -389.19031 -389.19031 113.47562 -12.107086 20.002464 332.53147 -389.19031 0 93200 -389.19106 -389.19106 508.57321 380.97568 349.55976 795.1842 -389.19106 0 93300 -389.19317 -389.19317 4.0657579 5.2513204 5.269234 1.6767194 -389.19317 0 93400 -389.19317 -389.19317 1.073606 1.3344695 0.60103435 1.285314 -389.19317 0 93500 -389.19318 -389.19318 1.6512687 2.2409425 0.83337755 1.879486 -389.19318 0 93600 -389.19318 -389.19318 0.057885192 0.0033454435 0.36874356 -0.19843343 -389.19318 0 93700 -389.19318 -389.19318 0.0077221058 0.024856554 -0.030671676 0.028981439 -389.19318 0 93800 -389.19318 -389.19318 -0.001314421 -0.00052660732 -0.0015928772 -0.0018237784 -389.19318 0 93900 -389.19318 -389.19318 -4.8118447e-06 -5.1054146e-06 -7.9194884e-06 -1.4106309e-06 -389.19318 0 93987 -389.19318 -389.19318 2.2368871e-07 2.3285147e-07 2.0003746e-07 2.381772e-07 -389.19318 0 Loop time of 0.570079 on 1 procs for 790 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190308781 -389.19318031 -389.19318031 Force two-norm initial, final = 0.442345 4.62281e-10 Force max component initial, final = 0.394942 2.82842e-10 Final line search alpha, max atom move = 1 2.82842e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46654 | 0.46654 | 0.46654 | 0.0 | 81.84 Neigh | 0.023435 | 0.023435 | 0.023435 | 0.0 | 4.11 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 3.38 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.13 Other | | 0.05992 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93987 -389.08447 -389.08447 245.90201 137.59812 59.005069 541.10284 -389.08447 0 94000 -389.08928 -389.08928 174.64655 195.63143 297.23127 31.076968 -389.08928 0 94100 -389.08994 -389.08994 -8.3448988 -13.368056 1.5437999 -13.21044 -389.08994 0 94200 -389.08995 -389.08995 -1.3341497 -2.6469505 -1.2902047 -0.065293997 -389.08995 0 94300 -389.08995 -389.08995 -0.014932614 -0.0037485133 0.008937088 -0.049986415 -389.08995 0 94400 -389.08995 -389.08995 0.018141525 -0.19490753 0.17536397 0.073968133 -389.08995 0 94500 -389.08995 -389.08995 0.0009251415 0.0011364562 0.00052809057 0.0011108778 -389.08995 0 94548 -389.08995 -389.08995 0.00042292241 0.00085854072 0.00042644582 -1.6219306e-05 -389.08995 0 Loop time of 0.4173 on 1 procs for 561 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084469867 -389.089952105 -389.089952105 Force two-norm initial, final = 0.718253 2.95021e-06 Force max component initial, final = 0.642782 1.02043e-06 Final line search alpha, max atom move = 1 1.02043e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33015 | 0.33015 | 0.33015 | 0.0 | 79.11 Neigh | 0.028036 | 0.028036 | 0.028036 | 0.0 | 6.72 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 3.53 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.03 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.14 Other | | 0.04369 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94548 -388.97135 -388.97135 358.72298 269.87738 100.22998 706.06158 -388.97135 0 94600 -388.97927 -388.97927 -3.5503789 -10.51826 7.8640974 -7.9969743 -388.97927 0 94700 -388.97945 -388.97945 -3.20081 -1.0338378 -2.5345509 -6.0340412 -388.97945 0 94800 -388.97946 -388.97946 -2.2586298 -1.54569 -0.22626632 -5.0039331 -388.97946 0 94900 -388.97947 -388.97947 -0.75068847 -0.49074576 1.1996879 -2.9610076 -388.97947 0 95000 -388.97948 -388.97948 -0.2430538 -0.18836673 -0.54758326 0.006788602 -388.97948 0 95100 -388.97948 -388.97948 -0.52979774 0.1140224 -0.95922928 -0.74418635 -388.97948 0 95200 -388.97948 -388.97948 -0.19388589 -0.30105241 -0.063132224 -0.21747303 -388.97948 0 95300 -388.97948 -388.97948 0.041904858 0.044644924 0.050975233 0.030094416 -388.97948 0 95400 -388.97948 -388.97948 0.00044612607 0.0024921713 0.0011026624 -0.0022564555 -388.97948 0 95500 -388.97948 -388.97948 6.7191783e-05 -2.3338079e-05 6.8443144e-05 0.00015647028 -388.97948 0 95600 -388.97948 -388.97948 -2.5164103e-07 -3.4741451e-07 -4.5541129e-07 4.7902718e-08 -388.97948 0 95692 -388.97948 -388.97948 -1.2896483e-09 4.3027747e-09 -2.6963865e-09 -5.4753333e-09 -388.97948 0 Loop time of 0.85405 on 1 procs for 1144 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971351023 -388.979476586 -388.979476586 Force two-norm initial, final = 0.959426 1.06528e-11 Force max component initial, final = 0.839073 6.50696e-12 Final line search alpha, max atom move = 1 6.50696e-12 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70406 | 0.70406 | 0.70406 | 0.0 | 82.44 Neigh | 0.025024 | 0.025024 | 0.025024 | 0.0 | 2.93 Comm | 0.02898 | 0.02898 | 0.02898 | 0.0 | 3.39 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.03 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.14 Other | | 0.09458 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95692 -388.8597 -388.8597 415.28051 319.68044 131.00263 795.15844 -388.8597 0 95700 -388.86727 -388.86727 264.58633 321.19546 565.10738 -92.543849 -388.86727 0 95800 -388.86947 -388.86947 -1.1744722 1.1456392 -0.75730182 -3.911754 -388.86947 0 95900 -388.86948 -388.86948 1.83673 0.63651141 2.3720867 2.5015919 -388.86948 0 96000 -388.86948 -388.86948 0.14345386 0.48646649 0.11752579 -0.1736307 -388.86948 0 96100 -388.86948 -388.86948 -0.026131267 -0.024285128 -0.015255077 -0.038853596 -388.86948 0 96200 -388.86948 -388.86948 0.000113136 -3.5050349e-05 0.00042758514 -5.3126788e-05 -388.86948 0 96300 -388.86948 -388.86948 5.6968286e-07 2.9264317e-06 -3.8405663e-06 2.6231832e-06 -388.86948 0 96306 -388.86948 -388.86948 5.8548545e-07 5.1578471e-07 1.4039471e-07 1.1002769e-06 -388.86948 0 Loop time of 0.44433 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859704467 -388.869481507 -388.869481507 Force two-norm initial, final = 1.08424 4.31182e-09 Force max component initial, final = 0.945513 1.3084e-09 Final line search alpha, max atom move = 1 1.3084e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35831 | 0.35831 | 0.35831 | 0.0 | 80.64 Neigh | 0.023005 | 0.023005 | 0.023005 | 0.0 | 5.18 Comm | 0.015496 | 0.015496 | 0.015496 | 0.0 | 3.49 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.15 Other | | 0.04674 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96306 -388.75458 -388.75458 428.46343 329.98109 141.50946 813.89973 -388.75458 0 96400 -388.76546 -388.76546 -2.7327284 -4.8139642 -2.1949514 -1.1892697 -388.76546 0 96500 -388.76547 -388.76547 -2.1028906 -0.82348617 -4.7396369 -0.74554882 -388.76547 0 96600 -388.76547 -388.76547 -1.3497327 -2.3060092 -2.4125502 0.66936127 -388.76547 0 96700 -388.76547 -388.76547 -1.0231959 -1.7036459 -0.34988055 -1.0160614 -388.76547 0 96800 -388.76547 -388.76547 -0.68448314 -0.62070503 -0.93730598 -0.49543842 -388.76547 0 96900 -388.76547 -388.76547 -0.082240549 -0.023188991 -0.20187345 -0.02165921 -388.76547 0 97000 -388.76547 -388.76547 -0.049895604 0.090430063 -0.28960524 0.049488367 -388.76547 0 97100 -388.76547 -388.76547 -0.0013481077 -0.0013806035 -0.0013711521 -0.0012925674 -388.76547 0 97200 -388.76547 -388.76547 1.0232337e-05 6.8439826e-06 3.2913066e-05 -9.060038e-06 -388.76547 0 97300 -388.76547 -388.76547 3.6246645e-09 -2.27545e-08 2.0854766e-08 1.2773727e-08 -388.76547 0 97400 -388.76547 -388.76547 1.2946417e-08 1.2235491e-08 1.7249368e-08 9.3543908e-09 -388.76547 0 97456 -388.76547 -388.76547 2.5299496e-10 4.1763389e-10 1.7532818e-10 1.660228e-10 -388.76547 0 Loop time of 0.791172 on 1 procs for 1150 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 = -388.754582445 -388.765471737 -388.765471737 Force two-norm initial, final = 1.10985 1.40679e-12 Force max component initial, final = 0.968467 4.97364e-13 Final line search alpha, max atom move = 1 4.97364e-13 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65343 | 0.65343 | 0.65343 | 0.0 | 82.59 Neigh | 0.024548 | 0.024548 | 0.024548 | 0.0 | 3.10 Comm | 0.02708 | 0.02708 | 0.02708 | 0.0 | 3.42 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.14 Other | | 0.08481 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14596 ave 14596 max 14596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14596 Ave neighs/atom = 125.828 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97456 -388.66224 -388.66224 429.91961 333.54182 160.03786 796.17916 -388.66224 0 97500 -388.67369 -388.67369 -7.5334259 -16.748714 0.54779774 -6.3993609 -388.67369 0 97600 -388.67415 -388.67415 -2.9106329 -1.86814 -3.2488145 -3.6149442 -388.67415 0 97700 -388.67415 -388.67415 0.41116801 0.84972883 0.78312923 -0.39935403 -388.67415 0 97800 -388.67415 -388.67415 0.8661756 0.55416733 1.3373824 0.70697705 -388.67415 0 97900 -388.67415 -388.67415 0.092323071 0.17055518 0.13248502 -0.026070988 -388.67415 0 98000 -388.67415 -388.67415 -0.09675941 -0.08898502 -0.15427121 -0.047022003 -388.67415 0 98100 -388.67415 -388.67415 0.018444798 0.025749212 -0.022337694 0.051922875 -388.67415 0 98200 -388.67415 -388.67415 -0.0038804116 -0.020107871 -0.0076272475 0.016093884 -388.67415 0 98300 -388.67415 -388.67415 1.4880671e-05 2.4460976e-05 4.0855806e-06 1.6095458e-05 -388.67415 0 98346 -388.67415 -388.67415 -1.1560349e-06 -2.5624963e-06 9.7021789e-08 -1.0026302e-06 -388.67415 0 Loop time of 0.648372 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.662238376 -388.674151705 -388.674151705 Force two-norm initial, final = 1.09172 3.63831e-09 Force max component initial, final = 0.948138 3.05465e-09 Final line search alpha, max atom move = 1 3.05465e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53013 | 0.53013 | 0.53013 | 0.0 | 81.76 Neigh | 0.024058 | 0.024058 | 0.024058 | 0.0 | 3.71 Comm | 0.022386 | 0.022386 | 0.022386 | 0.0 | 3.45 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.14 Other | | 0.07071 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98346 -388.59062 -388.59062 437.24317 376.33931 177.56885 757.82137 -388.59062 0 98400 -388.60447 -388.60447 46.370448 12.434501 91.052326 35.624518 -388.60447 0 98500 -388.60559 -388.60559 -2.3874996 -2.9006696 0.90515042 -5.1669796 -388.60559 0 98600 -388.6056 -388.6056 0.46209436 1.024 -0.6177829 0.98006592 -388.6056 0 98700 -388.6056 -388.6056 -0.41133013 -0.38997043 -0.071383218 -0.77263674 -388.6056 0 98800 -388.6056 -388.6056 -0.10593326 -0.37579299 -0.39217331 0.45016651 -388.6056 0 98900 -388.6056 -388.6056 -0.30910851 -0.43264641 -0.32866706 -0.16601206 -388.6056 0 99000 -388.6056 -388.6056 -0.02176688 -0.11622761 0.0087836144 0.042143356 -388.6056 0 99016 -388.6056 -388.6056 -0.014129522 -0.0090334498 -0.017353544 -0.016001571 -388.6056 0 Loop time of 0.477759 on 1 procs for 670 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.590618354 -388.605597589 -388.605597589 Force two-norm initial, final = 1.06989 3.81429e-05 Force max component initial, final = 0.903317 2.07162e-05 Final line search alpha, max atom move = 1 2.07162e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39199 | 0.39199 | 0.39199 | 0.0 | 82.05 Neigh | 0.017159 | 0.017159 | 0.017159 | 0.0 | 3.59 Comm | 0.016316 | 0.016316 | 0.016316 | 0.0 | 3.42 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.14 Other | | 0.05146 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99016 -388.55496 -388.55496 419.15835 423.53989 175.85705 658.07811 -388.55496 0 99100 -388.5703 -388.5703 -73.418456 -63.359878 -116.02507 -40.870415 -388.5703 0 99200 -388.57508 -388.57508 -124.50345 -135.33618 -155.61398 -82.5602 -388.57508 0 99300 -388.57619 -388.57619 9.8676365 21.086604 13.582786 -5.0664804 -388.57619 0 99400 -388.57648 -388.57648 -5.3849387 -7.9888599 -0.033428105 -8.1325281 -388.57648 0 99500 -388.57652 -388.57652 -1.7355036 -2.088307 -1.1948063 -1.9233976 -388.57652 0 99600 -388.57652 -388.57652 -1.4426945 -2.3012974 0.84496129 -2.8717474 -388.57652 0 99700 -388.57652 -388.57652 -1.1450997 -0.71786497 -1.630434 -1.0870001 -388.57652 0 99800 -388.57652 -388.57652 -0.042013933 0.20981027 -0.33836296 0.00251089 -388.57652 0 99900 -388.57652 -388.57652 0.00053791697 -0.0032865801 0.0015855876 0.0033147434 -388.57652 0 100000 -388.57652 -388.57652 1.0748768e-05 1.9975527e-05 9.3835561e-06 2.8872205e-06 -388.57652 0 100100 -388.57652 -388.57652 1.8662445e-07 -9.7906683e-07 1.8108813e-06 -2.7194116e-07 -388.57652 0 100200 -388.57652 -388.57652 -3.79019e-09 1.1650253e-08 -8.4748634e-09 -1.454596e-08 -388.57652 0 100278 -388.57652 -388.57652 3.0771181e-09 8.3703448e-09 1.3374531e-10 7.2726405e-10 -388.57652 0 Loop time of 0.981135 on 1 procs for 1262 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.554964723 -388.576523396 -388.576523396 Force two-norm initial, final = 0.984846 1.37993e-11 Force max component initial, final = 0.7855 1.00136e-11 Final line search alpha, max atom move = 1 1.00136e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73532 | 0.73532 | 0.73532 | 0.0 | 74.95 Neigh | 0.11226 | 0.11226 | 0.11226 | 0.0 | 11.44 Comm | 0.036515 | 0.036515 | 0.036515 | 0.0 | 3.72 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.13 Other | | 0.0956 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 295 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100278 -388.57053 -388.57053 415.79142 476.6666 123.39143 647.31622 -388.57053 0 100300 -388.58021 -388.58021 -75.940236 -219.15784 52.20012 -60.862986 -388.58021 0 100400 -388.58417 -388.58417 10.790528 8.396879 11.698901 12.275803 -388.58417 0 100500 -388.58418 -388.58418 -4.3926329 -3.1880323 -2.7436653 -7.2462011 -388.58418 0 100600 -388.58418 -388.58418 -0.54377258 -0.70245112 -0.50268051 -0.42618611 -388.58418 0 100700 -388.58418 -388.58418 0.20921027 0.16130959 0.12047905 0.34584215 -388.58418 0 100800 -388.58418 -388.58418 0.2134019 0.2112756 0.24150839 0.18742171 -388.58418 0 100900 -388.58418 -388.58418 0.12204011 -0.062193236 0.32284307 0.1054705 -388.58418 0 101000 -388.58418 -388.58418 -0.50000668 -0.60203107 -0.46006383 -0.43792514 -388.58418 0 101100 -388.58418 -388.58418 0.00019219297 -0.0010176847 -0.00055562848 0.0021498921 -388.58418 0 101200 -388.58418 -388.58418 -3.0139025e-05 0.00026907216 1.3807811e-05 -0.00037329705 -388.58418 0 101300 -388.58418 -388.58418 -2.5103088e-05 -0.00015205469 0.00050146508 -0.00042471966 -388.58418 0 101400 -388.58418 -388.58418 -6.4434374e-08 1.5836776e-06 1.2413969e-06 -3.0183777e-06 -388.58418 0 101500 -388.58418 -388.58418 -1.3968537e-08 2.8818729e-08 -3.4054965e-08 -3.6669374e-08 -388.58418 0 101531 -388.58418 -388.58418 1.5194789e-08 3.0456918e-08 2.5161471e-08 -1.003402e-08 -388.58418 0 Loop time of 0.866061 on 1 procs for 1253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.570527385 -388.584184406 -388.584184406 Force two-norm initial, final = 0.99114 4.89353e-11 Force max component initial, final = 0.774372 3.64799e-11 Final line search alpha, max atom move = 1 3.64799e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71349 | 0.71349 | 0.71349 | 0.0 | 82.38 Neigh | 0.029378 | 0.029378 | 0.029378 | 0.0 | 3.39 Comm | 0.029488 | 0.029488 | 0.029488 | 0.0 | 3.40 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.15 Other | | 0.0922 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101531 -388.59968 -388.59968 333.83199 389.77674 101.99612 509.72311 -388.59968 0 101600 -388.60489 -388.60489 -3.0092804 -6.6524417 -7.4454307 5.0700311 -388.60489 0 101700 -388.60521 -388.60521 1.2959459 2.1973464 5.2892685 -3.5987771 -388.60521 0 101800 -388.60522 -388.60522 0.47909544 -0.80230082 0.732799 1.5067881 -388.60522 0 101900 -388.60522 -388.60522 1.8079155 1.4904464 2.2112073 1.7220927 -388.60522 0 102000 -388.60522 -388.60522 0.14808038 0.25657546 -0.097749225 0.28541492 -388.60522 0 102100 -388.60522 -388.60522 0.082936 0.112747 0.07497581 0.061085184 -388.60522 0 102200 -388.60522 -388.60522 0.12951833 0.059264916 0.16432277 0.16496731 -388.60522 0 102300 -388.60522 -388.60522 -0.045971379 -0.099720982 -0.035354013 -0.0028391414 -388.60522 0 102400 -388.60522 -388.60522 1.1805694e-05 -0.00060355969 0.00072478945 -8.5812676e-05 -388.60522 0 102500 -388.60522 -388.60522 -6.3194761e-07 -5.9086663e-07 -6.6923738e-07 -6.3573884e-07 -388.60522 0 102600 -388.60522 -388.60522 -2.8750109e-09 8.629048e-09 -2.0562328e-08 3.3082468e-09 -388.60522 0 102700 -388.60522 -388.60522 7.2934517e-09 2.938104e-08 8.0671805e-09 -1.5567865e-08 -388.60522 0 102800 -388.60522 -388.60522 -2.5378264e-09 -2.1251893e-08 -1.0696495e-08 2.4334909e-08 -388.60522 0 102900 -388.60522 -388.60522 -4.411394e-10 -1.0277371e-09 -1.1148947e-09 8.1921364e-10 -388.60522 0 102913 -388.60522 -388.60522 -1.561364e-09 -6.7015236e-09 -4.2114027e-10 2.4385718e-09 -388.60522 0 Loop time of 0.991173 on 1 procs for 1382 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.59968298 -388.605217063 -388.605217063 Force two-norm initial, final = 0.789726 9.08414e-12 Force max component initial, final = 0.610742 8.0348e-12 Final line search alpha, max atom move = 1 8.0348e-12 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81532 | 0.81532 | 0.81532 | 0.0 | 82.26 Neigh | 0.029389 | 0.029389 | 0.029389 | 0.0 | 2.97 Comm | 0.034423 | 0.034423 | 0.034423 | 0.0 | 3.47 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.03 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.14 Other | | 0.1104 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102913 -388.62372 -388.62372 199.58302 237.36029 67.372577 294.0162 -388.62372 0 103000 -388.62517 -388.62517 -11.216601 -31.672265 -9.8340383 7.8565007 -388.62517 0 103100 -388.62519 -388.62519 0.014142955 0.48325113 -1.0734371 0.63261484 -388.62519 0 103200 -388.6252 -388.6252 -0.41091476 -0.32362915 -0.33001376 -0.57910136 -388.6252 0 103300 -388.6252 -388.6252 0.0061763439 -0.026691588 -0.0045062829 0.049726903 -388.6252 0 103400 -388.6252 -388.6252 0.014780869 0.018884867 0.015279662 0.010178078 -388.6252 0 103500 -388.6252 -388.6252 0.00098539253 0.001133765 0.00055185405 0.0012705586 -388.6252 0 103600 -388.6252 -388.6252 9.4134529e-06 1.4410124e-05 1.0146345e-05 3.6838893e-06 -388.6252 0 103700 -388.6252 -388.6252 5.9936083e-09 7.877916e-08 1.9927672e-07 -2.6007506e-07 -388.6252 0 103721 -388.6252 -388.6252 -1.094006e-09 8.3954098e-10 2.8818183e-09 -7.0033774e-09 -388.6252 0 Loop time of 0.612203 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623722753 -388.625196733 -388.625196733 Force two-norm initial, final = 0.466603 2.47598e-11 Force max component initial, final = 0.352629 8.40056e-12 Final line search alpha, max atom move = 1 8.40056e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48841 | 0.48841 | 0.48841 | 0.0 | 79.78 Neigh | 0.034803 | 0.034803 | 0.034803 | 0.0 | 5.68 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 3.55 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.14 Other | | 0.06624 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103721 -388.63542 -388.63542 77.550838 93.147947 25.56281 113.94176 -388.63542 0 103800 -388.63565 -388.63565 -1.2222556 -4.2059717 -2.0495153 2.5887201 -388.63565 0 103900 -388.63565 -388.63565 -0.13012027 -1.7973944 -0.10996893 1.5170025 -388.63565 0 104000 -388.63565 -388.63565 -0.083822898 -1.0939433 0.52131879 0.32115584 -388.63565 0 104100 -388.63565 -388.63565 -0.077451236 -0.10447465 -0.14838913 0.020510078 -388.63565 0 104200 -388.63565 -388.63565 -1.2193343e-05 -0.0002216923 -9.0683981e-05 0.00027579626 -388.63565 0 104300 -388.63565 -388.63565 6.673843e-08 1.2100372e-05 -2.6435402e-07 -1.1635803e-05 -388.63565 0 104400 -388.63565 -388.63565 2.73547e-08 3.2025502e-08 1.4187485e-07 -9.183625e-08 -388.63565 0 104500 -388.63565 -388.63565 2.0326328e-09 -2.1910971e-09 2.6538204e-09 5.6351751e-09 -388.63565 0 104521 -388.63565 -388.63565 1.0146235e-09 9.2842432e-10 1.7272376e-09 3.882087e-10 -388.63565 0 Loop time of 0.587461 on 1 procs for 800 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 = -388.635420951 -388.635652018 -388.635652018 Force two-norm initial, final = 0.181914 3.10811e-12 Force max component initial, final = 0.13672 2.07296e-12 Final line search alpha, max atom move = 1 2.07296e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48765 | 0.48765 | 0.48765 | 0.0 | 83.01 Neigh | 0.012001 | 0.012001 | 0.012001 | 0.0 | 2.04 Comm | 0.020212 | 0.020212 | 0.020212 | 0.0 | 3.44 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.14 Other | | 0.06656 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104521 -388.63512 -388.63512 -3.9231654 -4.7288848 -1.3226071 -5.7180043 -388.63512 0 104600 -388.63512 -388.63512 -0.0026623155 -0.00063683575 -0.00083349871 -0.0065166121 -388.63512 0 104700 -388.63512 -388.63512 -0.0017798671 -0.0019770286 -0.0017471002 -0.0016154725 -388.63512 0 104800 -388.63512 -388.63512 -9.7461825e-06 -1.3367818e-05 -8.3336716e-06 -7.5370581e-06 -388.63512 0 104900 -388.63512 -388.63512 2.9122876e-08 2.434809e-08 3.5668724e-08 2.7351814e-08 -388.63512 0 105000 -388.63512 -388.63512 -1.1343149e-08 -1.9017605e-08 -9.6801597e-09 -5.3316835e-09 -388.63512 0 105023 -388.63512 -388.63512 2.5153015e-08 2.479357e-08 3.5601018e-08 1.5064458e-08 -388.63512 0 Loop time of 0.325123 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63512141 -388.635121982 -388.635121982 Force two-norm initial, final = 0.00917609 5.52842e-11 Force max component initial, final = 0.00686231 4.27251e-11 Final line search alpha, max atom move = 1 4.27251e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27609 | 0.27609 | 0.27609 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010946 | 0.010946 | 0.010946 | 0.0 | 3.37 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.03 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.15 Other | | 0.03753 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105023 -388.62338 -388.62338 -86.149261 -104.12161 -28.797685 -125.52849 -388.62338 0 105100 -388.62363 -388.62363 8.7814065 12.404914 10.573179 3.3661264 -388.62363 0 105200 -388.62364 -388.62364 2.7122846 1.9984082 0.74005751 5.3983881 -388.62364 0 105300 -388.62365 -388.62365 2.4473345 2.3365233 0.96494292 4.0405373 -388.62365 0 105400 -388.62366 -388.62366 1.6987582 1.6887609 2.1530094 1.2545042 -388.62366 0 105500 -388.62366 -388.62366 0.062685202 0.34177916 -0.23770616 0.083982607 -388.62366 0 105600 -388.62366 -388.62366 0.02081952 0.015038717 0.024430475 0.022989366 -388.62366 0 105620 -388.62366 -388.62366 0.035732358 0.023880244 0.082504295 0.00081253351 -388.62366 0 Loop time of 0.404962 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623377421 -388.623656306 -388.623656306 Force two-norm initial, final = 0.20164 0.000109242 Force max component initial, final = 0.150648 9.89915e-05 Final line search alpha, max atom move = 1 9.89915e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3357 | 0.3357 | 0.3357 | 0.0 | 82.90 Neigh | 0.010715 | 0.010715 | 0.010715 | 0.0 | 2.65 Comm | 0.01376 | 0.01376 | 0.01376 | 0.0 | 3.40 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.14 Other | | 0.04413 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 105620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105620 -388.60164 -388.60164 -185.21167 -234.58863 -62.072336 -258.97404 -388.60164 0 105700 -388.60296 -388.60296 17.464345 32.019877 7.8622309 12.510926 -388.60296 0 105800 -388.60299 -388.60299 3.2337773 5.6803673 0.63434988 3.3866148 -388.60299 0 105900 -388.603 -388.603 2.901007 4.0308229 -2.1871678 6.8593658 -388.603 0 106000 -388.60302 -388.60302 -0.22954765 -0.55965518 -0.28533595 0.15634818 -388.60302 0 106100 -388.60302 -388.60302 -0.093502683 -0.11024228 -0.11373771 -0.056528051 -388.60302 0 106200 -388.60302 -388.60302 -0.080373056 -0.084230547 -0.18515819 0.028269569 -388.60302 0 106300 -388.60302 -388.60302 -0.1088207 -0.14322909 -0.20098867 0.017755654 -388.60302 0 106400 -388.60302 -388.60302 -7.1288427e-05 -5.1490412e-05 -5.402246e-05 -0.00010835241 -388.60302 0 106436 -388.60302 -388.60302 -8.8362463e-06 -1.7149438e-05 4.8171232e-05 -5.7530533e-05 -388.60302 0 Loop time of 0.627508 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601637545 -388.603017366 -388.603017366 Force two-norm initial, final = 0.431732 1.73357e-07 Force max component initial, final = 0.310736 6.90198e-08 Final line search alpha, max atom move = 1 6.90198e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49338 | 0.49338 | 0.49338 | 0.0 | 78.63 Neigh | 0.042831 | 0.042831 | 0.042831 | 0.0 | 6.83 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 3.63 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.14 Other | | 0.06748 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106436 -388.5769 -388.5769 -299.33133 -378.12505 -101.99437 -417.87457 -388.5769 0 106500 -388.58117 -388.58117 -4.1305585 -2.7281071 -9.7080875 0.044518907 -388.58117 0 106600 -388.58138 -388.58138 -7.1913313 -5.7526514 -3.0062074 -12.815135 -388.58138 0 106700 -388.58145 -388.58145 -0.88926265 -1.8685308 3.0846466 -3.8839038 -388.58145 0 106800 -388.58148 -388.58148 1.2397117 0.98547713 1.7344705 0.99918755 -388.58148 0 106900 -388.58148 -388.58148 -0.98234 -1.18473 -0.57494401 -1.187346 -388.58148 0 107000 -388.58148 -388.58148 -0.076567098 -0.21663824 -0.087493756 0.074430701 -388.58148 0 107100 -388.58148 -388.58148 -0.10228741 -0.18755676 -0.014663379 -0.1046421 -388.58148 0 107200 -388.58148 -388.58148 1.1557465e-05 -0.0016951904 0.0021709144 -0.00044105159 -388.58148 0 107203 -388.58148 -388.58148 -5.2251087e-05 0.00085615495 0.00023483361 -0.0012477418 -388.58148 0 Loop time of 0.608072 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.576904648 -388.581480271 -388.581480271 Force two-norm initial, final = 0.696179 2.46073e-06 Force max component initial, final = 0.501152 1.49613e-06 Final line search alpha, max atom move = 1 1.49613e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45317 | 0.45317 | 0.45317 | 0.0 | 74.53 Neigh | 0.070964 | 0.070964 | 0.070964 | 0.0 | 11.67 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 3.74 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.13 Other | | 0.06026 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107203 -388.56223 -388.56223 -386.4116 -466.04989 -122.97073 -570.21419 -388.56223 0 107300 -388.57434 -388.57434 13.500088 6.2203931 0.77625673 33.503614 -388.57434 0 107400 -388.57488 -388.57488 3.0816066 2.6949669 0.8113687 5.7384843 -388.57488 0 107500 -388.57489 -388.57489 1.2661598 2.1317293 1.4328288 0.23392128 -388.57489 0 107600 -388.57489 -388.57489 0.62784148 0.69412309 2.7463092 -1.5569078 -388.57489 0 107700 -388.57489 -388.57489 1.5609547 0.96738723 1.9699344 1.7455424 -388.57489 0 107800 -388.57489 -388.57489 0.28834599 -0.14789276 0.71413026 0.29880047 -388.57489 0 107900 -388.57489 -388.57489 0.49882851 0.090722783 0.89940664 0.50635611 -388.57489 0 108000 -388.57489 -388.57489 -0.061828413 -0.05302227 -0.075571629 -0.056891341 -388.57489 0 108100 -388.57489 -388.57489 -9.7856602e-05 -0.0037037217 0.00079760034 0.0026125516 -388.57489 0 108200 -388.57489 -388.57489 -9.2304565e-05 -1.7780744e-05 -5.2955926e-05 -0.00020617702 -388.57489 0 108300 -388.57489 -388.57489 1.1499247e-07 4.5619236e-09 1.916328e-08 3.2125222e-07 -388.57489 0 108400 -388.57489 -388.57489 5.0068833e-09 5.6939528e-09 5.0745894e-09 4.2521077e-09 -388.57489 0 108500 -388.57489 -388.57489 1.3631686e-08 1.050207e-08 1.4989869e-08 1.5403118e-08 -388.57489 0 108541 -388.57489 -388.57489 4.2173807e-09 -2.4878057e-09 1.1383586e-08 3.7563617e-09 -388.57489 0 Loop time of 0.957314 on 1 procs for 1338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.562226781 -388.574892728 -388.574892728 Force two-norm initial, final = 0.908485 1.48064e-11 Force max component initial, final = 0.683174 1.36108e-11 Final line search alpha, max atom move = 1 1.36108e-11 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77924 | 0.77924 | 0.77924 | 0.0 | 81.40 Neigh | 0.03985 | 0.03985 | 0.03985 | 0.0 | 4.16 Comm | 0.03294 | 0.03294 | 0.03294 | 0.0 | 3.44 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.03 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.15 Other | | 0.1036 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108541 -388.58362 -388.58362 -460.81555 -474.60396 -178.52465 -729.31804 -388.58362 0 108600 -388.60511 -388.60511 -135.02311 -152.28333 -100.09963 -152.68637 -388.60511 0 108700 -388.60813 -388.60813 11.948436 14.903299 8.2295505 12.712459 -388.60813 0 108800 -388.60835 -388.60835 -1.2526472 -5.0941458 5.7489955 -4.4127914 -388.60835 0 108900 -388.60836 -388.60836 -0.097077086 2.8608097 -3.087838 -0.064202994 -388.60836 0 109000 -388.60837 -388.60837 -0.97870508 -1.5042334 -0.99931147 -0.43257035 -388.60837 0 109100 -388.60837 -388.60837 0.58852435 0.15227573 0.55406901 1.0592283 -388.60837 0 109200 -388.60837 -388.60837 -0.49872515 -0.44887826 -0.38761532 -0.65968188 -388.60837 0 109300 -388.60837 -388.60837 0.02199023 0.024427505 0.013738025 0.027805159 -388.60837 0 109400 -388.60837 -388.60837 -0.00096191592 -0.00081552992 -0.0016528903 -0.00041732757 -388.60837 0 109500 -388.60837 -388.60837 -9.711947e-07 1.1708417e-06 -1.0509116e-05 6.4246904e-06 -388.60837 0 109600 -388.60837 -388.60837 3.9364777e-08 2.3987141e-08 6.516611e-08 2.894108e-08 -388.60837 0 109700 -388.60837 -388.60837 1.249114e-08 1.2052248e-08 1.5882234e-08 9.5389371e-09 -388.60837 0 109719 -388.60837 -388.60837 1.3136772e-08 4.5227967e-09 1.7545425e-08 1.7342095e-08 -388.60837 0 Loop time of 0.948968 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.583616606 -388.608371207 -388.608371207 Force two-norm initial, final = 1.08331 3.1103e-11 Force max component initial, final = 0.872237 2.09292e-11 Final line search alpha, max atom move = 1 2.09292e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72606 | 0.72606 | 0.72606 | 0.0 | 76.51 Neigh | 0.087238 | 0.087238 | 0.087238 | 0.0 | 9.19 Comm | 0.03482 | 0.03482 | 0.03482 | 0.0 | 3.67 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.03 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.13 Other | | 0.09939 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 215 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109719 -388.66571 -388.66571 -443.4725 -398.48723 -197.5298 -734.40045 -388.66571 0 109800 -388.68089 -388.68089 62.154391 86.846704 52.386531 47.229936 -388.68089 0 109900 -388.68184 -388.68184 -2.5456549 -0.69222771 -1.3542658 -5.5904712 -388.68184 0 110000 -388.68189 -388.68189 2.5442386 2.0146038 3.063159 2.554953 -388.68189 0 110100 -388.68189 -388.68189 -0.05852147 -0.11539301 0.067022053 -0.12719345 -388.68189 0 110200 -388.68189 -388.68189 -0.037972445 -0.042370827 0.0038692608 -0.075415767 -388.68189 0 110300 -388.68189 -388.68189 -0.14090969 -0.0082771316 -0.11885961 -0.29559231 -388.68189 0 110400 -388.68189 -388.68189 -0.073368019 -0.083635306 -0.030124379 -0.10634437 -388.68189 0 110500 -388.68189 -388.68189 0.004510203 0.004681031 0.0044092625 0.0044403154 -388.68189 0 110501 -388.68189 -388.68189 -0.0013772756 -0.0012810866 -0.0014134834 -0.0014372568 -388.68189 0 Loop time of 0.619194 on 1 procs for 782 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.665711594 -388.681891964 -388.681891964 Force two-norm initial, final = 1.05443 5.881e-06 Force max component initial, final = 0.876276 1.71518e-06 Final line search alpha, max atom move = 1 1.71518e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47089 | 0.47089 | 0.47089 | 0.0 | 76.05 Neigh | 0.060786 | 0.060786 | 0.060786 | 0.0 | 9.82 Comm | 0.022854 | 0.022854 | 0.022854 | 0.0 | 3.69 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.13 Other | | 0.06368 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 168 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110501 -388.76453 -388.76453 -455.27081 -346.93766 -184.31062 -834.56416 -388.76453 0 110600 -388.77797 -388.77797 -5.0795188 -5.8157864 -12.684143 3.2613732 -388.77797 0 110700 -388.77809 -388.77809 -0.072833199 0.26938042 -0.21599677 -0.27188325 -388.77809 0 110800 -388.7781 -388.7781 0.23542089 0.021150622 -0.17821797 0.86333003 -388.7781 0 110900 -388.7781 -388.7781 0.090361298 0.15116454 0.11002857 0.0098907812 -388.7781 0 111000 -388.7781 -388.7781 -0.00021035776 -0.0097926809 -0.001848211 0.011009819 -388.7781 0 111100 -388.7781 -388.7781 -0.0041414502 0.0017277459 0.014471422 -0.028623519 -388.7781 0 111200 -388.7781 -388.7781 0.0038667271 0.003148415 0.0039776238 0.0044741425 -388.7781 0 111300 -388.7781 -388.7781 -3.6665821e-06 -4.1906985e-06 -4.0517516e-06 -2.7572961e-06 -388.7781 0 111400 -388.7781 -388.7781 -1.5853197e-08 4.3578602e-09 -2.131949e-08 -3.0597961e-08 -388.7781 0 111439 -388.7781 -388.7781 1.0723467e-08 1.3619474e-08 1.1533607e-08 7.0173205e-09 -388.7781 0 Loop time of 0.730176 on 1 procs for 938 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.764534362 -388.778096818 -388.778096818 Force two-norm initial, final = 1.13612 2.49297e-11 Force max component initial, final = 0.994561 1.62123e-11 Final line search alpha, max atom move = 1 1.62123e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57854 | 0.57854 | 0.57854 | 0.0 | 79.23 Neigh | 0.044838 | 0.044838 | 0.044838 | 0.0 | 6.14 Comm | 0.026116 | 0.026116 | 0.026116 | 0.0 | 3.58 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.14 Other | | 0.07949 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111439 -388.87855 -388.87855 -484.07475 -341.02322 -163.47399 -947.72705 -388.87855 0 111500 -388.89212 -388.89212 6.6008746 4.0805143 -7.8571849 23.579294 -388.89212 0 111600 -388.89238 -388.89238 9.3619613 13.052467 8.6335943 6.3998224 -388.89238 0 111700 -388.8924 -388.8924 1.7983303 3.3044167 1.7258559 0.3647184 -388.8924 0 111800 -388.8924 -388.8924 0.084637214 0.3001383 -0.20415097 0.15792432 -388.8924 0 111900 -388.8924 -388.8924 0.078621871 0.11482329 0.28508654 -0.16404423 -388.8924 0 112000 -388.8924 -388.8924 0.0030834952 0.003204953 0.0056479207 0.00039761176 -388.8924 0 112100 -388.8924 -388.8924 0.0068625376 0.0084238067 0.0090262635 0.0031375426 -388.8924 0 112200 -388.8924 -388.8924 -3.9005854e-05 -9.8845732e-05 1.1431015e-05 -2.9602845e-05 -388.8924 0 112202 -388.8924 -388.8924 -8.1749964e-05 0.00024250768 -0.00037030891 -0.00011744866 -388.8924 0 Loop time of 0.598426 on 1 procs for 763 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.878552601 -388.892402643 -388.892402643 Force two-norm initial, final = 1.25524 5.75138e-07 Force max component initial, final = 1.12828 4.40439e-07 Final line search alpha, max atom move = 1 4.40439e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46062 | 0.46062 | 0.46062 | 0.0 | 76.97 Neigh | 0.050813 | 0.050813 | 0.050813 | 0.0 | 8.49 Comm | 0.022095 | 0.022095 | 0.022095 | 0.0 | 3.69 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.03 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.13 Other | | 0.06391 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112202 -389.00705 -389.00705 -488.36851 -321.45648 -141.8149 -1001.8342 -389.00705 0 112300 -389.02038 -389.02038 21.001282 1.728846 70.807184 -9.5321848 -389.02038 0 112400 -389.0206 -389.0206 -3.6265567 -5.2235888 -1.3213506 -4.3347308 -389.0206 0 112500 -389.0206 -389.0206 -1.1229028 0.53575207 -3.0599497 -0.84451062 -389.0206 0 112600 -389.02061 -389.02061 0.53151161 0.55502425 0.44840563 0.59110493 -389.02061 0 112700 -389.02061 -389.02061 0.21230384 0.2451098 0.26340559 0.12839612 -389.02061 0 112800 -389.02061 -389.02061 0.22532727 -0.0026218916 0.26118395 0.41741976 -389.02061 0 112900 -389.02061 -389.02061 0.19349694 0.34422081 0.053755065 0.18251493 -389.02061 0 113000 -389.02061 -389.02061 -0.0043728499 -0.0060440864 -0.0074461016 0.00037163834 -389.02061 0 113100 -389.02061 -389.02061 2.1904759e-06 2.8007526e-05 4.7557907e-05 -6.8994005e-05 -389.02061 0 113200 -389.02061 -389.02061 -2.7105978e-07 -3.015797e-06 -3.725764e-07 2.575194e-06 -389.02061 0 113300 -389.02061 -389.02061 -7.8152117e-07 -7.1030294e-07 -8.0502497e-07 -8.292356e-07 -389.02061 0 113400 -389.02061 -389.02061 -1.3680512e-09 -1.008062e-09 -1.8425556e-09 -1.253536e-09 -389.02061 0 113405 -389.02061 -389.02061 3.5440907e-09 6.1263315e-09 -1.6906044e-10 4.6750012e-09 -389.02061 0 Loop time of 0.913501 on 1 procs for 1203 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007049784 -389.020608823 -389.020608823 Force two-norm initial, final = 1.30528 9.33773e-12 Force max component initial, final = 1.19155 7.27893e-12 Final line search alpha, max atom move = 1 7.27893e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72666 | 0.72666 | 0.72666 | 0.0 | 79.55 Neigh | 0.052709 | 0.052709 | 0.052709 | 0.0 | 5.77 Comm | 0.0327 | 0.0327 | 0.0327 | 0.0 | 3.58 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.14 Other | | 0.09998 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 140 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113405 -389.14467 -389.14467 -446.05228 -268.76025 -107.46678 -961.92981 -389.14467 0 113500 -389.15589 -389.15589 -16.338699 -16.072186 -32.833401 -0.11051105 -389.15589 0 113600 -389.15592 -389.15592 -0.5576416 0.29311161 -0.12125581 -1.8447806 -389.15592 0 113700 -389.15592 -389.15592 -0.011107623 -0.037892805 0.15642651 -0.15185658 -389.15592 0 113800 -389.15592 -389.15592 0.014889739 0.019038382 0.019854028 0.0057768063 -389.15592 0 113900 -389.15592 -389.15592 1.2658997e-06 1.277222e-06 5.6878942e-07 1.9516879e-06 -389.15592 0 114000 -389.15592 -389.15592 -3.5015873e-08 4.2944953e-08 2.0184802e-07 -3.4984059e-07 -389.15592 0 114055 -389.15592 -389.15592 4.5901463e-10 -2.1778398e-10 1.0458516e-09 5.4897626e-10 -389.15592 0 Loop time of 0.491201 on 1 procs for 650 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144665145 -389.155922361 -389.155922361 Force two-norm initial, final = 1.23706 3.77546e-12 Force max component initial, final = 1.14306 1.24188e-12 Final line search alpha, max atom move = 1 1.24188e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38382 | 0.38382 | 0.38382 | 0.0 | 78.14 Neigh | 0.036508 | 0.036508 | 0.036508 | 0.0 | 7.43 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 3.65 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.13 Other | | 0.05216 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 92 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114055 -389.27845 -389.27845 -335.90046 -128.47878 -60.168532 -819.05408 -389.27845 0 114100 -389.28618 -389.28618 53.752456 26.125589 77.049068 58.08271 -389.28618 0 114200 -389.28647 -389.28647 1.1012567 0.31897278 2.9884799 -0.0036825534 -389.28647 0 114300 -389.28647 -389.28647 1.1876321 2.7558284 1.0489421 -0.24187434 -389.28647 0 114400 -389.28647 -389.28647 1.2854419 3.2831417 0.47824483 0.094939064 -389.28647 0 114500 -389.28647 -389.28647 -0.027563577 -0.28673881 0.22653806 -0.022489983 -389.28647 0 114600 -389.28647 -389.28647 -0.0012177747 0.00016204258 -0.0021163908 -0.0016989759 -389.28647 0 114629 -389.28647 -389.28647 0.00010000591 0.00080135454 -6.7296321e-05 -0.00043404049 -389.28647 0 Loop time of 0.439663 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278447031 -389.286470593 -389.286470593 Force two-norm initial, final = 1.02831 1.10662e-06 Force max component initial, final = 0.972585 9.50853e-07 Final line search alpha, max atom move = 1 9.50853e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34502 | 0.34502 | 0.34502 | 0.0 | 78.47 Neigh | 0.031455 | 0.031455 | 0.031455 | 0.0 | 7.15 Comm | 0.015793 | 0.015793 | 0.015793 | 0.0 | 3.59 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.15 Other | | 0.04664 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114629 -389.39474 -389.39474 -210.08161 18.048254 -8.2846728 -640.00841 -389.39474 0 114700 -389.39963 -389.39963 5.3852568 20.668589 4.4746447 -8.9874633 -389.39963 0 114800 -389.39978 -389.39978 6.4601619 11.974584 -5.2421818 12.648083 -389.39978 0 114900 -389.39978 -389.39978 -0.22701255 0.12902074 -0.30915607 -0.50090232 -389.39978 0 115000 -389.39978 -389.39978 0.080311428 0.10645479 0.08162462 0.052854877 -389.39978 0 115100 -389.39978 -389.39978 -0.1067149 -0.11340517 -0.08592606 -0.12081347 -389.39978 0 115200 -389.39978 -389.39978 0.037347523 0.084504511 0.082053292 -0.054515233 -389.39978 0 115300 -389.39978 -389.39978 0.0016404068 -0.013854736 0.00029229269 0.018483664 -389.39978 0 115400 -389.39978 -389.39978 0.00016272435 0.0025302751 -0.00041291894 -0.0016291831 -389.39978 0 115500 -389.39978 -389.39978 3.1502557e-06 5.3313441e-06 -1.5521679e-05 1.9641102e-05 -389.39978 0 115600 -389.39978 -389.39978 -6.7019387e-09 -8.9152904e-12 -4.198976e-09 -1.5897925e-08 -389.39978 0 115693 -389.39978 -389.39978 1.2310109e-09 2.0040339e-09 1.3425041e-09 3.4649456e-10 -389.39978 0 Loop time of 0.804418 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394735337 -389.399781976 -389.399781976 Force two-norm initial, final = 0.794746 4.86581e-12 Force max component initial, final = 0.759607 2.37702e-12 Final line search alpha, max atom move = 1 2.37702e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63979 | 0.63979 | 0.63979 | 0.0 | 79.53 Neigh | 0.047571 | 0.047571 | 0.047571 | 0.0 | 5.91 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 3.58 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.14 Other | | 0.08692 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115693 -389.48323 -389.48323 -120.9121 72.717181 29.230268 -464.68374 -389.48323 0 115700 -389.48533 -389.48533 -7.5126332 12.150152 -7.7818475 -26.906204 -389.48533 0 115800 -389.48605 -389.48605 -5.6686367 -5.4022359 -8.0066559 -3.5970182 -389.48605 0 115900 -389.48606 -389.48606 -1.3966708 -0.4036692 -1.3117736 -2.4745697 -389.48606 0 116000 -389.48607 -389.48607 -2.8918968 -1.0524538 -2.6470591 -4.9761776 -389.48607 0 116100 -389.48607 -389.48607 -0.33857008 -1.4983092 0.43440175 0.048197215 -389.48607 0 116200 -389.48607 -389.48607 -7.0622702e-05 0.0032354781 -0.00063857382 -0.0028087723 -389.48607 0 116300 -389.48607 -389.48607 -3.9281144e-06 -6.262039e-06 -1.2045674e-05 6.5233694e-06 -389.48607 0 116400 -389.48607 -389.48607 -2.2839125e-08 8.7878586e-07 -1.0067766e-07 -8.4662557e-07 -389.48607 0 116500 -389.48607 -389.48607 -9.9145273e-08 -1.033017e-07 -9.587106e-08 -9.8263056e-08 -389.48607 0 116594 -389.48607 -389.48607 -1.2189841e-10 8.6468548e-10 2.1193962e-09 -3.3497769e-09 -389.48607 0 Loop time of 0.670708 on 1 procs for 901 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.483233056 -389.486071931 -389.486071931 Force two-norm initial, final = 0.585238 4.94813e-12 Force max component initial, final = 0.551366 3.97606e-12 Final line search alpha, max atom move = 1 3.97606e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54316 | 0.54316 | 0.54316 | 0.0 | 80.98 Neigh | 0.028263 | 0.028263 | 0.028263 | 0.0 | 4.21 Comm | 0.023722 | 0.023722 | 0.023722 | 0.0 | 3.54 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.14 Other | | 0.07448 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14706 Ave neighs/atom = 126.776 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116594 -389.54042 -389.54042 -70.494097 36.820957 51.534732 -299.83798 -389.54042 0 116600 -389.54138 -389.54138 2.5343746 6.0594411 6.6272655 -5.0835829 -389.54138 0 116700 -389.54172 -389.54172 2.2415549 3.958358 2.0637162 0.70259046 -389.54172 0 116800 -389.54172 -389.54172 2.3383378 4.8309735 1.5523862 0.63165358 -389.54172 0 116900 -389.54172 -389.54172 1.3409944 0.19503464 1.0985599 2.7293887 -389.54172 0 117000 -389.54172 -389.54172 -1.0640739 -1.087225 -0.45749856 -1.6474983 -389.54172 0 117100 -389.54172 -389.54172 0.00059218115 0.00069271684 -0.0034557459 0.0045395725 -389.54172 0 117200 -389.54172 -389.54172 1.600679e-06 3.5117962e-06 2.5828049e-05 -2.4537809e-05 -389.54172 0 117300 -389.54172 -389.54172 1.5536067e-06 1.5582781e-06 1.5581714e-06 1.5443706e-06 -389.54172 0 117400 -389.54172 -389.54172 -9.627988e-08 -3.8009495e-08 -1.0643645e-07 -1.443937e-07 -389.54172 0 117414 -389.54172 -389.54172 -1.4303433e-08 -4.0959335e-09 -2.6650224e-08 -1.2164142e-08 -389.54172 0 Loop time of 0.603471 on 1 procs for 820 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540421013 -389.541724207 -389.541724207 Force two-norm initial, final = 0.381224 4.62544e-11 Force max component initial, final = 0.355715 3.1611e-11 Final line search alpha, max atom move = 1 3.1611e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49137 | 0.49137 | 0.49137 | 0.0 | 81.42 Neigh | 0.021623 | 0.021623 | 0.021623 | 0.0 | 3.58 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 3.52 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.14 Other | | 0.06821 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 58 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117414 -389.56722 -389.56722 -8.0242364 29.855534 62.511842 -116.44008 -389.56722 0 117500 -389.56744 -389.56744 0.34623508 0.077966483 1.3230748 -0.36233608 -389.56744 0 117600 -389.56744 -389.56744 0.089040748 0.1446188 0.10600514 0.016498295 -389.56744 0 117700 -389.56744 -389.56744 0.064535065 0.0074805443 0.038266007 0.14785864 -389.56744 0 117800 -389.56744 -389.56744 -0.00040408922 0.0029656352 -0.00087241646 -0.0033054864 -389.56744 0 117900 -389.56744 -389.56744 6.256788e-08 -6.7751512e-06 9.4322945e-06 -2.4694397e-06 -389.56744 0 117935 -389.56744 -389.56744 -3.0281001e-07 2.7438464e-09 -4.6273525e-07 -4.4843861e-07 -389.56744 0 Loop time of 0.376642 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.567216345 -389.567438417 -389.567438417 Force two-norm initial, final = 0.167032 1.24034e-09 Force max component initial, final = 0.138127 5.48864e-10 Final line search alpha, max atom move = 1 5.48864e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30629 | 0.30629 | 0.30629 | 0.0 | 81.32 Neigh | 0.014522 | 0.014522 | 0.014522 | 0.0 | 3.86 Comm | 0.013181 | 0.013181 | 0.013181 | 0.0 | 3.50 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.14 Other | | 0.04202 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 117935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117935 -389.56837 -389.56837 30.905086 -18.590252 68.0744 43.23111 -389.56837 0 118000 -389.56841 -389.56841 0.69027477 0.42178919 0.6076141 1.041421 -389.56841 0 118100 -389.56841 -389.56841 0.13635402 0.069124466 0.4174651 -0.077527506 -389.56841 0 118200 -389.56841 -389.56841 0.18936535 -0.024844229 -0.002769607 0.59570987 -389.56841 0 118300 -389.56841 -389.56841 0.019392429 -0.38085708 0.20250044 0.23653392 -389.56841 0 118388 -389.56841 -389.56841 -0.0046999689 -0.0085688663 0.026936555 -0.032467596 -389.56841 0 Loop time of 0.332771 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.568373882 -389.568411813 -389.568411813 Force two-norm initial, final = 0.100097 5.11987e-05 Force max component initial, final = 0.0807527 3.85148e-05 Final line search alpha, max atom move = 1 3.85148e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27968 | 0.27968 | 0.27968 | 0.0 | 84.05 Neigh | 0.0027082 | 0.0027082 | 0.0027082 | 0.0 | 0.81 Comm | 0.011265 | 0.011265 | 0.011265 | 0.0 | 3.39 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.15 Other | | 0.03854 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 118388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118388 -389.55085 -389.55085 1.7000511 -8.7145237 -58.713717 72.528394 -389.55085 0 118400 -389.55092 -389.55092 18.016291 40.68693 10.366858 2.9950862 -389.55092 0 118500 -389.55093 -389.55093 -0.54120675 -1.8052807 0.011991096 0.16966932 -389.55093 0 118600 -389.55093 -389.55093 -0.12283997 -0.21095633 -0.1151934 -0.042370175 -389.55093 0 118700 -389.55093 -389.55093 -0.24068806 -0.53490856 -0.25385575 0.06670014 -389.55093 0 118800 -389.55093 -389.55093 -0.006575742 0.04770183 -0.013289415 -0.054139641 -389.55093 0 118900 -389.55093 -389.55093 -0.00041486563 0.00037613372 -0.001233727 -0.00038700362 -389.55093 0 119000 -389.55093 -389.55093 -4.4867372e-06 1.4217832e-05 7.7965829e-06 -3.5474627e-05 -389.55093 0 119100 -389.55093 -389.55093 2.5256602e-08 8.6564009e-08 -3.7840894e-09 -7.0101138e-09 -389.55093 0 119200 -389.55093 -389.55093 3.2519907e-08 5.6263231e-08 1.7894969e-08 2.3401521e-08 -389.55093 0 119279 -389.55093 -389.55093 -1.2423739e-08 -1.950075e-08 -9.0173185e-09 -8.7531489e-09 -389.55093 0 Loop time of 0.602299 on 1 procs for 891 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.550849002 -389.550930702 -389.550930702 Force two-norm initial, final = 0.114898 4.17537e-11 Force max component initial, final = 0.0860396 2.31337e-11 Final line search alpha, max atom move = 1 2.31337e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50776 | 0.50776 | 0.50776 | 0.0 | 84.30 Neigh | 0.0042477 | 0.0042477 | 0.0042477 | 0.0 | 0.71 Comm | 0.020254 | 0.020254 | 0.020254 | 0.0 | 3.36 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.23 Other | | 0.06849 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 119279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119279 -389.52853 -389.52853 42.324063 -96.416375 79.338045 144.05052 -389.52853 0 119300 -389.5288 -389.5288 2.8080382 0.81280692 5.0417903 2.5695175 -389.5288 0 119400 -389.52882 -389.52882 1.1114913 1.6621645 1.3424 0.3299093 -389.52882 0 119500 -389.52882 -389.52882 1.2580247 2.0543459 1.9175088 -0.19778058 -389.52882 0 119600 -389.52882 -389.52882 0.77220908 0.047666961 0.69184341 1.5771169 -389.52882 0 119700 -389.52883 -389.52883 0.0039601084 0.019025057 0.001553162 -0.008697894 -389.52883 0 119788 -389.52883 -389.52883 -0.0033216676 -0.012966743 0.00098767 0.0020140697 -389.52883 0 Loop time of 0.335866 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.528526771 -389.528825179 -389.528825179 Force two-norm initial, final = 0.23323 1.56909e-05 Force max component initial, final = 0.170885 1.53858e-05 Final line search alpha, max atom move = 1 1.53858e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27896 | 0.27896 | 0.27896 | 0.0 | 83.06 Neigh | 0.0089669 | 0.0089669 | 0.0089669 | 0.0 | 2.67 Comm | 0.011393 | 0.011393 | 0.011393 | 0.0 | 3.39 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.14 Other | | 0.03598 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119788 -389.49571 -389.49571 7.8804638 -170.04963 52.638218 141.0528 -389.49571 0 119800 -389.49594 -389.49594 9.1873795 10.842899 14.138167 2.5810729 -389.49594 0 119900 -389.49597 -389.49597 1.8229671 3.9607145 1.7007156 -0.19252865 -389.49597 0 120000 -389.49598 -389.49598 1.1513914 1.1911915 1.8139322 0.4490505 -389.49598 0 120100 -389.49598 -389.49598 0.63898361 0.11296039 0.90136131 0.90262915 -389.49598 0 120200 -389.49598 -389.49598 -0.044375501 -0.088837975 -0.011963939 -0.032324588 -389.49598 0 120300 -389.49598 -389.49598 -0.071865355 -0.063982001 -0.058226219 -0.093387843 -389.49598 0 120400 -389.49598 -389.49598 -0.0020249474 -0.0018866312 -0.0024952447 -0.0016929663 -389.49598 0 120500 -389.49598 -389.49598 7.0516165e-06 1.5347283e-05 2.5299062e-05 -1.9491495e-05 -389.49598 0 120600 -389.49598 -389.49598 1.1374006e-06 9.2624177e-07 1.3491194e-06 1.1368406e-06 -389.49598 0 120700 -389.49598 -389.49598 4.6383105e-09 7.1032892e-08 1.0989075e-08 -6.8107035e-08 -389.49598 0 120738 -389.49598 -389.49598 -7.0539222e-09 -6.4251628e-09 -5.7952092e-09 -8.9413947e-09 -389.49598 0 Loop time of 0.634832 on 1 procs for 950 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.495705994 -389.495977737 -389.495977737 Force two-norm initial, final = 0.274527 2.10207e-11 Force max component initial, final = 0.201737 1.06057e-11 Final line search alpha, max atom move = 1 1.06057e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53318 | 0.53318 | 0.53318 | 0.0 | 83.99 Neigh | 0.0087047 | 0.0087047 | 0.0087047 | 0.0 | 1.37 Comm | 0.021392 | 0.021392 | 0.021392 | 0.0 | 3.37 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.14 Other | | 0.07047 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120738 -389.45862 -389.45862 -15.853245 -191.49941 13.434154 130.50552 -389.45862 0 120800 -389.45883 -389.45883 0.35556031 2.3798711 -1.0249615 -0.2882287 -389.45883 0 120900 -389.45883 -389.45883 0.27453961 0.51073598 0.02926841 0.28361445 -389.45883 0 121000 -389.45884 -389.45884 0.064184239 0.19429529 0.01151389 -0.013256467 -389.45884 0 121100 -389.45884 -389.45884 0.069324229 0.04312291 0.017123585 0.14772619 -389.45884 0 121200 -389.45884 -389.45884 -2.5064931e-05 8.7687177e-06 -2.6135498e-05 -5.7828013e-05 -389.45884 0 121300 -389.45884 -389.45884 1.9588826e-07 5.8660266e-07 -8.4701854e-07 8.4808065e-07 -389.45884 0 121400 -389.45884 -389.45884 1.0792145e-08 -1.7173962e-09 3.8016594e-08 -3.9227622e-09 -389.45884 0 121500 -389.45884 -389.45884 -3.2948353e-09 -1.4607304e-09 -2.2865432e-09 -6.1372324e-09 -389.45884 0 121510 -389.45884 -389.45884 -1.564822e-09 -2.5145058e-09 -2.1139236e-09 -6.6036715e-11 -389.45884 0 Loop time of 0.534637 on 1 procs for 772 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458619239 -389.458835111 -389.458835111 Force two-norm initial, final = 0.279114 4.10473e-12 Force max component initial, final = 0.227185 2.98373e-12 Final line search alpha, max atom move = 1 2.98373e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44626 | 0.44626 | 0.44626 | 0.0 | 83.47 Neigh | 0.010422 | 0.010422 | 0.010422 | 0.0 | 1.95 Comm | 0.018121 | 0.018121 | 0.018121 | 0.0 | 3.39 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.15 Other | | 0.05891 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 121510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121510 -389.42139 -389.42139 -4.7168781 -134.07215 -21.545504 141.46702 -389.42139 0 121600 -389.4216 -389.4216 -0.22455864 -0.57441952 0.44637146 -0.54562785 -389.4216 0 121700 -389.4216 -389.4216 -0.17219697 0.014666627 -0.38934066 -0.14191687 -389.4216 0 121800 -389.4216 -389.4216 -0.030678625 0.0085542425 -0.086570353 -0.014019763 -389.4216 0 121900 -389.4216 -389.4216 -0.010647907 0.058334222 -0.072804846 -0.017473095 -389.4216 0 122000 -389.4216 -389.4216 -0.00018278063 -0.00017254508 -0.00020560805 -0.00017018876 -389.4216 0 122096 -389.4216 -389.4216 -2.6515978e-07 -6.7772122e-07 -2.09807e-07 9.2048885e-08 -389.4216 0 Loop time of 0.417609 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421393938 -389.421596541 -389.421596541 Force two-norm initial, final = 0.236706 1.52855e-09 Force max component initial, final = 0.167824 8.04106e-10 Final line search alpha, max atom move = 1 8.04106e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3509 | 0.3509 | 0.3509 | 0.0 | 84.03 Neigh | 0.005554 | 0.005554 | 0.005554 | 0.0 | 1.33 Comm | 0.013932 | 0.013932 | 0.013932 | 0.0 | 3.34 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.15 Other | | 0.04653 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 122096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122096 -389.38729 -389.38729 32.711772 -42.780809 -22.978992 163.89512 -389.38729 0 122100 -389.38734 -389.38734 -61.316136 -113.62312 -96.770057 26.444766 -389.38734 0 122200 -389.38752 -389.38752 1.0366492 1.3796424 1.1600518 0.57025334 -389.38752 0 122300 -389.38752 -389.38752 0.2608626 0.12270838 0.33549971 0.32437971 -389.38752 0 122347 -389.38752 -389.38752 -0.0037314916 -0.018719914 -5.1098194e-05 0.0075765373 -389.38752 0 Loop time of 0.199433 on 1 procs for 251 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387293845 -389.387517403 -389.387517403 Force two-norm initial, final = 0.207498 2.7086e-05 Force max component initial, final = 0.194428 2.22093e-05 Final line search alpha, max atom move = 1 2.22093e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1566 | 0.1566 | 0.1566 | 0.0 | 78.52 Neigh | 0.01414 | 0.01414 | 0.01414 | 0.0 | 7.09 Comm | 0.0071628 | 0.0071628 | 0.0071628 | 0.0 | 3.59 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.13 Other | | 0.02121 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122347 -389.35953 -389.35953 61.735679 18.382383 -10.51613 177.34078 -389.35953 0 122400 -389.35975 -389.35975 1.2996589 3.2844301 -1.4983461 2.1128927 -389.35975 0 122500 -389.35976 -389.35976 0.94302771 -1.1444717 1.492019 2.4815358 -389.35976 0 122600 -389.35976 -389.35976 0.79048394 0.18044823 1.9022339 0.28876968 -389.35976 0 122700 -389.35976 -389.35976 1.0708565 1.826465 0.76739667 0.61870793 -389.35976 0 122800 -389.35976 -389.35976 0.095966623 -0.192197 0.25759297 0.2225039 -389.35976 0 122900 -389.35976 -389.35976 0.44968453 0.64487979 0.35809497 0.34607883 -389.35976 0 123000 -389.35976 -389.35976 0.088562394 0.13548274 0.062464909 0.067739535 -389.35976 0 123100 -389.35976 -389.35976 3.4349622e-05 -0.00039529618 -0.0040266759 0.0045250209 -389.35976 0 123102 -389.35976 -389.35976 0.00058492852 0.0053706046 0.0012411509 -0.0048569699 -389.35976 0 Loop time of 0.548083 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359534705 -389.359761497 -389.359761497 Force two-norm initial, final = 0.215675 1.19467e-05 Force max component initial, final = 0.210387 6.3718e-06 Final line search alpha, max atom move = 1 6.3718e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45124 | 0.45124 | 0.45124 | 0.0 | 82.33 Neigh | 0.016864 | 0.016864 | 0.016864 | 0.0 | 3.08 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 3.41 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.15 Other | | 0.06035 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123102 -389.33879 -389.33879 83.330298 58.242283 -4.5078715 196.25648 -389.33879 0 123200 -389.33904 -389.33904 0.51223521 2.1479886 2.5698347 -3.1811177 -389.33904 0 123300 -389.33904 -389.33904 0.28477627 -0.25790535 0.52748901 0.58474516 -389.33904 0 123400 -389.33904 -389.33904 0.55201773 0.51782637 0.22825771 0.90996911 -389.33904 0 123500 -389.33904 -389.33904 -0.015299115 -0.11692741 -0.056039035 0.1270691 -389.33904 0 123600 -389.33904 -389.33904 -0.036268111 -0.033848147 -0.038242722 -0.036713465 -389.33904 0 123700 -389.33904 -389.33904 0.00047008108 0.00061207999 0.000650485 0.00014767825 -389.33904 0 123715 -389.33904 -389.33904 0.0011523209 0.0013349282 0.0013364127 0.00078562187 -389.33904 0 Loop time of 0.421404 on 1 procs for 613 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338791232 -389.339044773 -389.339044773 Force two-norm initial, final = 0.245954 2.8515e-06 Force max component initial, final = 0.232848 1.58598e-06 Final line search alpha, max atom move = 1 1.58598e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34691 | 0.34691 | 0.34691 | 0.0 | 82.32 Neigh | 0.013887 | 0.013887 | 0.013887 | 0.0 | 3.30 Comm | 0.014467 | 0.014467 | 0.014467 | 0.0 | 3.43 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.14 Other | | 0.04542 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 38 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 : 123715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123715 -389.32305 -389.32305 73.285092 29.940741 1.255496 188.65904 -389.32305 0 123800 -389.32326 -389.32326 -0.17822494 -1.7731871 0.85647227 0.38203996 -389.32326 0 123900 -389.32326 -389.32326 0.02565407 0.11212463 -0.032987608 -0.0021748084 -389.32326 0 124000 -389.32326 -389.32326 0.0023293125 -0.0030797105 -0.0024549056 0.012522554 -389.32326 0 124100 -389.32326 -389.32326 0.0051274463 0.013080924 0.0014688341 0.00083258089 -389.32326 0 124194 -389.32326 -389.32326 2.1173911e-06 -5.972411e-05 5.9496457e-05 6.5798266e-06 -389.32326 0 Loop time of 0.342412 on 1 procs for 479 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323051946 -389.323258994 -389.323258994 Force two-norm initial, final = 0.228445 1.00823e-07 Force max component initial, final = 0.223859 7.08741e-08 Final line search alpha, max atom move = 1 7.08741e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28291 | 0.28291 | 0.28291 | 0.0 | 82.62 Neigh | 0.0092285 | 0.0092285 | 0.0092285 | 0.0 | 2.70 Comm | 0.011812 | 0.011812 | 0.011812 | 0.0 | 3.45 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.14 Other | | 0.0379 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124194 -389.31084 -389.31084 39.778279 -45.865231 1.8552317 163.34484 -389.31084 0 124200 -389.31091 -389.31091 -47.988978 -76.298336 -63.473948 -4.1946495 -389.31091 0 124300 -389.31098 -389.31098 -0.6121502 -0.69343942 -0.41742492 -0.72558626 -389.31098 0 124400 -389.31098 -389.31098 -0.17336894 -0.17926378 -0.0049505339 -0.3358925 -389.31098 0 124500 -389.31098 -389.31098 -0.57608718 -0.84416596 -0.50517787 -0.3789177 -389.31098 0 124600 -389.31098 -389.31098 -0.00025129828 0.0032540129 -0.020527444 0.016519537 -389.31098 0 124700 -389.31098 -389.31098 -4.9343267e-06 -1.3041481e-06 -6.000775e-06 -7.4980569e-06 -389.31098 0 124800 -389.31098 -389.31098 -7.523927e-09 -1.3397455e-07 5.5743832e-08 5.5658937e-08 -389.31098 0 124873 -389.31098 -389.31098 2.2706333e-09 1.4613186e-09 2.8857291e-09 2.4648522e-09 -389.31098 0 Loop time of 0.506813 on 1 procs for 679 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310835362 -389.310984926 -389.310984926 Force two-norm initial, final = 0.202239 5.88487e-12 Force max component initial, final = 0.193842 3.42494e-12 Final line search alpha, max atom move = 1 3.42494e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41158 | 0.41158 | 0.41158 | 0.0 | 81.21 Neigh | 0.020609 | 0.020609 | 0.020609 | 0.0 | 4.07 Comm | 0.01772 | 0.01772 | 0.01772 | 0.0 | 3.50 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.04 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.14 Other | | 0.05601 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124873 -389.30458 -389.30458 42.38729 -50.476987 10.82708 166.81178 -389.30458 0 124900 -389.30472 -389.30472 4.6588053 5.0010678 4.0073054 4.9680427 -389.30472 0 125000 -389.30475 -389.30475 0.27881671 -0.93816823 0.3058775 1.4687409 -389.30475 0 125100 -389.30475 -389.30475 0.52471245 0.55472635 1.0583382 -0.038927249 -389.30475 0 125200 -389.30475 -389.30475 0.092330274 0.31140249 0.11726092 -0.15167259 -389.30475 0 125300 -389.30475 -389.30475 0.0044745963 -0.012713319 0.0032454431 0.022891665 -389.30475 0 125400 -389.30475 -389.30475 3.5314449e-05 8.4148856e-05 5.4827482e-05 -3.3032989e-05 -389.30475 0 125500 -389.30475 -389.30475 1.0240213e-09 -1.0311831e-08 -2.0897273e-09 1.5473623e-08 -389.30475 0 125520 -389.30475 -389.30475 3.736704e-08 5.3721876e-09 3.9915522e-09 1.0273738e-07 -389.30475 0 Loop time of 0.463835 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3045848 -389.304751097 -389.304751097 Force two-norm initial, final = 0.208297 1.24648e-10 Force max component initial, final = 0.197969 1.21908e-10 Final line search alpha, max atom move = 1 1.21908e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38167 | 0.38167 | 0.38167 | 0.0 | 82.29 Neigh | 0.014487 | 0.014487 | 0.014487 | 0.0 | 3.12 Comm | 0.015964 | 0.015964 | 0.015964 | 0.0 | 3.44 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.15 Other | | 0.0509 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 125520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125520 -389.30712 -389.30712 64.548568 -15.571693 22.076312 187.14109 -389.30712 0 125600 -389.30732 -389.30732 -10.340459 -15.687029 -2.225969 -13.10838 -389.30732 0 125700 -389.30733 -389.30733 -1.0722875 -0.3952665 -2.2778063 -0.54378978 -389.30733 0 125800 -389.30733 -389.30733 -0.76404605 -0.7687932 -0.93127327 -0.59207167 -389.30733 0 125900 -389.30733 -389.30733 -0.024587882 0.0080455127 0.23027111 -0.31208027 -389.30733 0 126000 -389.30733 -389.30733 0.027484849 -0.034681966 0.019727011 0.097409503 -389.30733 0 126100 -389.30733 -389.30733 -0.018924498 -0.018886259 -0.01869684 -0.019190396 -389.30733 0 126200 -389.30733 -389.30733 0.0039417021 0.0070450404 0.0066035437 -0.0018234776 -389.30733 0 126300 -389.30733 -389.30733 1.9216463e-06 -2.5908404e-05 -2.5934093e-05 5.7607436e-05 -389.30733 0 126400 -389.30733 -389.30733 7.761574e-09 3.7233577e-09 8.5444987e-09 1.1016866e-08 -389.30733 0 126500 -389.30733 -389.30733 1.7234931e-09 1.1052966e-09 2.1303871e-09 1.9347955e-09 -389.30733 0 126507 -389.30733 -389.30733 -8.1930819e-09 -1.2323458e-09 -2.6124325e-08 2.7774254e-09 -389.30733 0 Loop time of 0.715775 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307117692 -389.307332097 -389.307332097 Force two-norm initial, final = 0.225746 3.13856e-11 Force max component initial, final = 0.222112 3.10116e-11 Final line search alpha, max atom move = 1 3.10116e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59191 | 0.59191 | 0.59191 | 0.0 | 82.69 Neigh | 0.020673 | 0.020673 | 0.020673 | 0.0 | 2.89 Comm | 0.024071 | 0.024071 | 0.024071 | 0.0 | 3.36 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.15 Other | | 0.07788 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126507 -389.31822 -389.31822 100.44915 44.557997 42.348943 214.44052 -389.31822 0 126600 -389.31849 -389.31849 -2.1518636 0.198179 -4.6340851 -2.0196846 -389.31849 0 126700 -389.3185 -389.3185 -1.9802392 -0.77699242 -3.5937371 -1.569988 -389.3185 0 126800 -389.3185 -389.3185 -0.45833364 -0.69110398 -0.18674547 -0.49715147 -389.3185 0 126900 -389.3185 -389.3185 0.0036188589 0.16382617 -0.15332369 0.00035409593 -389.3185 0 127000 -389.3185 -389.3185 -0.010188514 -0.010265846 -0.0093121659 -0.01098753 -389.3185 0 127100 -389.3185 -389.3185 -0.0095686639 -0.0066205638 -0.013166782 -0.008918646 -389.3185 0 127200 -389.3185 -389.3185 -0.0028962856 -0.0035180766 -0.0015886084 -0.0035821718 -389.3185 0 127300 -389.3185 -389.3185 3.3305644e-08 4.9994245e-08 6.9684515e-08 -1.9761829e-08 -389.3185 0 127320 -389.3185 -389.3185 -5.861131e-08 1.9676963e-06 -1.3177642e-08 -2.1303526e-06 -389.3185 0 Loop time of 0.58446 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318218719 -389.318498394 -389.318498394 Force two-norm initial, final = 0.266213 3.48736e-09 Force max component initial, final = 0.254542 2.5285e-09 Final line search alpha, max atom move = 1 2.5285e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48504 | 0.48504 | 0.48504 | 0.0 | 82.99 Neigh | 0.015444 | 0.015444 | 0.015444 | 0.0 | 2.64 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 3.34 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.14 Other | | 0.0635 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 127320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127320 -389.33572 -389.33572 142.02162 133.01594 55.861404 237.18751 -389.33572 0 127400 -389.33606 -389.33606 -3.87571 4.463624 -8.4230332 -7.6677208 -389.33606 0 127500 -389.33607 -389.33607 -0.076056988 0.23302952 0.17419933 -0.63539981 -389.33607 0 127600 -389.33607 -389.33607 -0.076835581 -0.16879209 -0.090156282 0.028441628 -389.33607 0 127700 -389.33607 -389.33607 -0.00012694438 -0.0014474926 0.0012734294 -0.00020676998 -389.33607 0 127800 -389.33607 -389.33607 -3.3389801e-07 1.3993527e-05 -2.2643323e-05 7.6481015e-06 -389.33607 0 127899 -389.33607 -389.33607 8.5350104e-10 6.8997749e-09 7.3883348e-09 -1.1727607e-08 -389.33607 0 Loop time of 0.405158 on 1 procs for 579 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335722859 -389.336071548 -389.336071548 Force two-norm initial, final = 0.330761 2.33449e-11 Force max component initial, final = 0.28159 1.39226e-11 Final line search alpha, max atom move = 1 1.39226e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32793 | 0.32793 | 0.32793 | 0.0 | 80.94 Neigh | 0.019977 | 0.019977 | 0.019977 | 0.0 | 4.93 Comm | 0.01416 | 0.01416 | 0.01416 | 0.0 | 3.49 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.15 Other | | 0.0424 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127899 -389.35699 -389.35699 122.20285 147.79285 34.208574 184.60714 -389.35699 0 127900 -389.35701 -389.35701 -25.349609 -8.8310394 -85.560738 18.342951 -389.35701 0 128000 -389.35719 -389.35719 -1.8471578 -7.9094805 2.565231 -0.19722406 -389.35719 0 128100 -389.35721 -389.35721 1.7917135 3.9296035 2.2962239 -0.85068686 -389.35721 0 128200 -389.35721 -389.35721 2.2192326 4.6635894 1.1502687 0.84383973 -389.35721 0 128300 -389.35721 -389.35721 0.11427501 0.13751319 0.127658 0.077653844 -389.35721 0 128400 -389.35721 -389.35721 -0.01431763 -0.021307497 -0.0050019742 -0.016643418 -389.35721 0 128500 -389.35721 -389.35721 -2.5635605e-06 -2.0189726e-06 -3.4172785e-06 -2.2544304e-06 -389.35721 0 128600 -389.35721 -389.35721 -2.2894409e-08 -2.162588e-08 -3.4372859e-08 -1.2684489e-08 -389.35721 0 128636 -389.35721 -389.35721 8.4541082e-08 1.9366182e-07 3.2345577e-08 2.7615847e-08 -389.35721 0 Loop time of 0.557151 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35699136 -389.357210124 -389.357210124 Force two-norm initial, final = 0.2846 2.38557e-10 Force max component initial, final = 0.219217 2.29989e-10 Final line search alpha, max atom move = 1 2.29989e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4525 | 0.4525 | 0.4525 | 0.0 | 81.22 Neigh | 0.023417 | 0.023417 | 0.023417 | 0.0 | 4.20 Comm | 0.019364 | 0.019364 | 0.019364 | 0.0 | 3.48 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.14 Other | | 0.06095 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128636 -389.37704 -389.37704 68.895834 86.941761 16.907526 102.83821 -389.37704 0 128700 -389.37711 -389.37711 -0.2303065 -0.26330365 -0.3058632 -0.12175266 -389.37711 0 128800 -389.37711 -389.37711 -0.061388341 -0.058399967 -0.059142744 -0.066622313 -389.37711 0 128900 -389.37711 -389.37711 -0.041429271 -0.033085872 -0.037756523 -0.053445419 -389.37711 0 129000 -389.37711 -389.37711 -0.069667821 -0.071622856 -0.066420735 -0.070959871 -389.37711 0 129100 -389.37711 -389.37711 -1.9120278e-05 0.00055670458 -0.00036711985 -0.00024694556 -389.37711 0 129200 -389.37711 -389.37711 -6.418805e-08 -8.1010519e-08 -8.4507144e-09 -1.0310292e-07 -389.37711 0 129280 -389.37711 -389.37711 -7.0786465e-08 -8.0118746e-08 -5.9997117e-08 -7.2243532e-08 -389.37711 0 Loop time of 0.447179 on 1 procs for 644 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377044604 -389.377114051 -389.377114051 Force two-norm initial, final = 0.162039 1.49897e-10 Force max component initial, final = 0.122142 9.51623e-11 Final line search alpha, max atom move = 1 9.51623e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37379 | 0.37379 | 0.37379 | 0.0 | 83.59 Neigh | 0.007987 | 0.007987 | 0.007987 | 0.0 | 1.79 Comm | 0.015585 | 0.015585 | 0.015585 | 0.0 | 3.49 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.14 Other | | 0.04909 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 129280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129280 -389.39006 -389.39006 9.0408674 4.9887256 9.0860099 13.047867 -389.39006 0 129300 -389.39007 -389.39007 -0.027761185 0.12106426 -0.0059358347 -0.19841198 -389.39007 0 129400 -389.39007 -389.39007 0.022355427 0.021704011 0.020350079 0.025012193 -389.39007 0 129500 -389.39007 -389.39007 5.1782822e-06 3.5672482e-05 -1.6038215e-05 -4.0994209e-06 -389.39007 0 129600 -389.39007 -389.39007 -1.0461409e-08 -7.8339832e-08 2.7557301e-07 -2.2861741e-07 -389.39007 0 129700 -389.39007 -389.39007 1.4148491e-08 1.4095304e-08 1.4751031e-08 1.3599136e-08 -389.39007 0 129780 -389.39007 -389.39007 2.5187369e-09 1.9780753e-09 2.980323e-09 2.5978125e-09 -389.39007 0 Loop time of 0.352478 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390062084 -389.390070862 -389.390070862 Force two-norm initial, final = 0.0227039 7.27523e-12 Force max component initial, final = 0.0154988 3.54017e-12 Final line search alpha, max atom move = 1 3.54017e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29757 | 0.29757 | 0.29757 | 0.0 | 84.42 Neigh | 0.0027699 | 0.0027699 | 0.0027699 | 0.0 | 0.79 Comm | 0.011703 | 0.011703 | 0.011703 | 0.0 | 3.32 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.15 Other | | 0.03984 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 129780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129780 -389.39105 -389.39105 -50.141187 -74.832235 5.9215687 -81.512897 -389.39105 0 129800 -389.39111 -389.39111 -4.8825634 -6.0234711 -4.141388 -4.482831 -389.39111 0 129900 -389.39112 -389.39112 0.15794251 1.8700224 -2.262077 0.86588215 -389.39112 0 130000 -389.39112 -389.39112 0.084366296 -0.00051255557 0.33410043 -0.080488987 -389.39112 0 130100 -389.39112 -389.39112 -0.097795897 -0.015196162 -0.089187151 -0.18900438 -389.39112 0 130200 -389.39112 -389.39112 -0.00077969334 -0.00078138123 -0.0010544525 -0.00050324633 -389.39112 0 130300 -389.39112 -389.39112 -1.1815862e-06 0.00014203402 -9.061946e-05 -5.4959316e-05 -389.39112 0 130400 -389.39112 -389.39112 2.8035808e-07 3.1785101e-07 2.2919271e-07 2.9403052e-07 -389.39112 0 130415 -389.39112 -389.39112 6.3165451e-08 1.1648149e-07 9.3215415e-08 -2.0200551e-08 -389.39112 0 Loop time of 0.451871 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391047973 -389.391124363 -389.391124363 Force two-norm initial, final = 0.132828 4.88757e-10 Force max component initial, final = 0.0968252 1.38358e-10 Final line search alpha, max atom move = 1 1.38358e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37779 | 0.37779 | 0.37779 | 0.0 | 83.61 Neigh | 0.0084765 | 0.0084765 | 0.0084765 | 0.0 | 1.88 Comm | 0.015158 | 0.015158 | 0.015158 | 0.0 | 3.35 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.14 Other | | 0.04968 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130415 -389.37607 -389.37607 -87.367426 -110.75952 0.87096465 -152.21372 -389.37607 0 130500 -389.37623 -389.37623 2.3257368 2.925731 -7.5235865 11.575066 -389.37623 0 130600 -389.37625 -389.37625 0.091694712 -1.3695443 0.6364406 1.0081879 -389.37625 0 130700 -389.37625 -389.37625 0.17001123 -1.0495223 0.94782127 0.61173476 -389.37625 0 130800 -389.37625 -389.37625 -0.0014275385 -0.0054736578 0.0019487259 -0.00075768368 -389.37625 0 130900 -389.37625 -389.37625 0.0047383324 0.0026153013 0.0040732113 0.0075264846 -389.37625 0 131000 -389.37625 -389.37625 -0.00021229761 -0.0001849432 -0.00019835075 -0.00025359889 -389.37625 0 131100 -389.37625 -389.37625 2.4976215e-06 7.3118345e-06 -6.1933508e-07 8.003651e-07 -389.37625 0 131200 -389.37625 -389.37625 1.2527767e-07 4.4512464e-08 -1.4302299e-07 4.7434352e-07 -389.37625 0 131273 -389.37625 -389.37625 2.7127615e-09 5.1393848e-09 7.7566039e-09 -4.7577043e-09 -389.37625 0 Loop time of 0.658626 on 1 procs for 858 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376072878 -389.376251351 -389.376251351 Force two-norm initial, final = 0.224415 1.47731e-11 Force max component initial, final = 0.180791 9.21056e-12 Final line search alpha, max atom move = 1 9.21056e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52855 | 0.52855 | 0.52855 | 0.0 | 80.25 Neigh | 0.035443 | 0.035443 | 0.035443 | 0.0 | 5.38 Comm | 0.023101 | 0.023101 | 0.023101 | 0.0 | 3.51 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.14 Other | | 0.07048 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131273 -389.34082 -389.34082 -37.974998 -92.904708 0.38068721 -21.400971 -389.34082 0 131300 -389.34102 -389.34102 0.22782156 0.49772649 -0.32222621 0.50796438 -389.34102 0 131400 -389.34102 -389.34102 -0.086910437 -0.13836285 0.0033303435 -0.1256988 -389.34102 0 131500 -389.34102 -389.34102 -0.097808978 -0.12929729 -0.046793255 -0.11733639 -389.34102 0 131600 -389.34102 -389.34102 -0.0053398266 0.0077374223 -0.022214833 -0.0015420691 -389.34102 0 131700 -389.34102 -389.34102 7.3401755e-07 2.2035235e-06 6.357735e-07 -6.372443e-07 -389.34102 0 131738 -389.34102 -389.34102 -3.3780149e-07 -7.785672e-07 -4.8747911e-07 2.5264183e-07 -389.34102 0 Loop time of 0.310391 on 1 procs for 465 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340821741 -389.34101812 -389.34101812 Force two-norm initial, final = 0.125672 1.80109e-09 Force max component initial, final = 0.11033 9.24665e-10 Final line search alpha, max atom move = 1 9.24665e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26517 | 0.26517 | 0.26517 | 0.0 | 85.43 Neigh | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.19 Comm | 0.010077 | 0.010077 | 0.010077 | 0.0 | 3.25 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.14 Other | | 0.034 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 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 : 131738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131738 -389.27914 -389.27914 14.851195 -96.266004 9.5202045 131.29938 -389.27914 0 131800 -389.28024 -389.28024 -0.28146257 1.8383548 2.6349715 -5.317714 -389.28024 0 131900 -389.28024 -389.28024 -0.049604478 -0.086301758 0.043309998 -0.10582167 -389.28024 0 132000 -389.28024 -389.28024 -0.055708514 -0.0481242 -0.05466137 -0.064339973 -389.28024 0 132100 -389.28024 -389.28024 -0.0049650799 -0.0049065751 -0.0048931488 -0.0050955159 -389.28024 0 132200 -389.28024 -389.28024 -6.0576958e-06 -2.2406939e-05 -4.3659096e-05 4.7892947e-05 -389.28024 0 132228 -389.28024 -389.28024 -1.9882756e-05 -1.5443533e-05 -2.1170906e-05 -2.3033827e-05 -389.28024 0 Loop time of 0.306756 on 1 procs for 490 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279139073 -389.280242714 -389.280242714 Force two-norm initial, final = 0.231657 4.30928e-08 Force max component initial, final = 0.155919 2.73494e-08 Final line search alpha, max atom move = 1 2.73494e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25866 | 0.25866 | 0.25866 | 0.0 | 84.32 Neigh | 0.005425 | 0.005425 | 0.005425 | 0.0 | 1.77 Comm | 0.010199 | 0.010199 | 0.010199 | 0.0 | 3.32 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.14 Other | | 0.03195 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 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 : 132228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132228 -389.1919 -389.1919 139.74541 14.895765 37.658172 366.6823 -389.1919 0 132300 -389.19506 -389.19506 1.5967402 0.82724625 0.86202453 3.1009499 -389.19506 0 132400 -389.19508 -389.19508 -0.12457502 -0.079842444 -0.10756618 -0.18631644 -389.19508 0 132500 -389.19508 -389.19508 0.015685861 0.0021581795 0.057941081 -0.013041677 -389.19508 0 132600 -389.19508 -389.19508 4.5202056e-07 -0.00056892584 0.00049927026 7.1011646e-05 -389.19508 0 132609 -389.19508 -389.19508 0.0010306677 0.00076836043 0.0009365182 0.0013871244 -389.19508 0 Loop time of 0.282946 on 1 procs for 381 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.191900651 -389.195075447 -389.195075447 Force two-norm initial, final = 0.484975 2.19363e-06 Force max component initial, final = 0.435452 1.64708e-06 Final line search alpha, max atom move = 1 1.64708e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22842 | 0.22842 | 0.22842 | 0.0 | 80.73 Neigh | 0.014022 | 0.014022 | 0.014022 | 0.0 | 4.96 Comm | 0.0098829 | 0.0098829 | 0.0098829 | 0.0 | 3.49 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.03 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.14 Other | | 0.03014 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 132609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132609 -389.08713 -389.08713 259.44033 141.49546 68.484049 568.34148 -389.08713 0 132700 -389.09285 -389.09285 1.9815283 -1.3983121 4.383695 2.9592021 -389.09285 0 132800 -389.09287 -389.09287 -1.7217894 -3.2554504 -1.8602606 -0.04965707 -389.09287 0 132900 -389.09288 -389.09288 -1.7555211 0.52577865 -2.9305563 -2.8617857 -389.09288 0 133000 -389.09288 -389.09288 -1.0425806 -1.0362565 -0.70536771 -1.3861177 -389.09288 0 133100 -389.09288 -389.09288 -0.0073096301 -0.011427982 -0.0096306478 -0.00087026056 -389.09288 0 133200 -389.09288 -389.09288 -0.00041104162 -0.0048682696 0.005125298 -0.0014901533 -389.09288 0 133300 -389.09288 -389.09288 -1.4301475e-05 2.0836406e-05 -8.5730274e-05 2.1989442e-05 -389.09288 0 133400 -389.09288 -389.09288 1.0924405e-08 1.6607334e-08 -4.2198714e-10 1.6587868e-08 -389.09288 0 133401 -389.09288 -389.09288 -3.8177785e-06 -4.0888936e-06 -2.8177539e-06 -4.5466879e-06 -389.09288 0 Loop time of 0.587571 on 1 procs for 792 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.087131277 -389.092876829 -389.092876829 Force two-norm initial, final = 0.751924 8.01e-09 Force max component initial, final = 0.675081 5.40025e-09 Final line search alpha, max atom move = 1 5.40025e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46767 | 0.46767 | 0.46767 | 0.0 | 79.59 Neigh | 0.036406 | 0.036406 | 0.036406 | 0.0 | 6.20 Comm | 0.020896 | 0.020896 | 0.020896 | 0.0 | 3.56 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.13 Other | | 0.06167 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133401 -388.97464 -388.97464 370.18106 270.36761 110.63375 729.54182 -388.97464 0 133500 -388.98302 -388.98302 1.0222078 -1.5477092 1.8139514 2.8003812 -388.98302 0 133600 -388.98303 -388.98303 1.2606895 -0.47750517 3.8478409 0.41173264 -388.98303 0 133700 -388.98304 -388.98304 0.27021486 0.55041872 0.27914878 -0.018922924 -388.98304 0 133800 -388.98304 -388.98304 -0.12732538 -0.47449484 0.16187569 -0.069356973 -388.98304 0 133900 -388.98304 -388.98304 -0.075472972 -0.022459925 -0.10951602 -0.094442967 -388.98304 0 134000 -388.98304 -388.98304 -0.14148658 -0.3072528 -0.043921625 -0.073285314 -388.98304 0 134100 -388.98304 -388.98304 -0.035865046 0.031209318 -0.060584496 -0.078219959 -388.98304 0 134200 -388.98304 -388.98304 -0.00031399984 7.7190416e-05 -0.0016186956 0.00059950567 -388.98304 0 134300 -388.98304 -388.98304 0.00074306897 0.00071785145 0.00081859518 0.00069276029 -388.98304 0 134334 -388.98304 -388.98304 0.00036701156 0.00043542732 0.00030127837 0.00036432899 -388.98304 0 Loop time of 0.698628 on 1 procs for 933 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.974640244 -388.983035248 -388.983035248 Force two-norm initial, final = 0.98742 7.65143e-07 Force max component initial, final = 0.866912 5.17772e-07 Final line search alpha, max atom move = 1 5.17772e-07 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57009 | 0.57009 | 0.57009 | 0.0 | 81.60 Neigh | 0.02729 | 0.02729 | 0.02729 | 0.0 | 3.91 Comm | 0.023922 | 0.023922 | 0.023922 | 0.0 | 3.42 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.14 Other | | 0.07619 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134334 -388.86358 -388.86358 420.53053 314.24094 138.33674 809.0139 -388.86358 0 134400 -388.87344 -388.87344 4.8451656 3.6910616 4.8552359 5.9891992 -388.87344 0 134500 -388.87356 -388.87356 0.0084953143 -0.12372005 0.19714691 -0.047940925 -388.87356 0 134600 -388.87356 -388.87356 0.21239954 0.20080113 0.21969637 0.21670111 -388.87356 0 134700 -388.87356 -388.87356 -0.010088402 -0.011476651 -0.008689826 -0.010098728 -388.87356 0 134800 -388.87356 -388.87356 -8.8351712e-07 1.4377079e-05 -1.7096457e-05 6.8826241e-08 -388.87356 0 134900 -388.87356 -388.87356 1.3442361e-08 1.488033e-07 -5.9782041e-08 -4.8694173e-08 -388.87356 0 135000 -388.87356 -388.87356 9.9020536e-09 1.9633205e-08 7.0608723e-09 3.0120837e-09 -388.87356 0 135030 -388.87356 -388.87356 1.3241236e-08 3.3375727e-08 -1.2738461e-09 7.6218256e-09 -388.87356 0 Loop time of 0.503627 on 1 procs for 696 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 = -388.863579619 -388.873557508 -388.873557508 Force two-norm initial, final = 1.09817 4.18147e-11 Force max component initial, final = 0.961929 3.97147e-11 Final line search alpha, max atom move = 1 3.97147e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40614 | 0.40614 | 0.40614 | 0.0 | 80.64 Neigh | 0.025418 | 0.025418 | 0.025418 | 0.0 | 5.05 Comm | 0.017575 | 0.017575 | 0.017575 | 0.0 | 3.49 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.15 Other | | 0.05362 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14633 Ave neighs/atom = 126.147 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135030 -388.75914 -388.75914 432.06597 326.95446 152.03402 817.20943 -388.75914 0 135100 -388.76971 -388.76971 -15.711773 -27.53988 -11.759268 -7.8361708 -388.76971 0 135200 -388.76986 -388.76986 1.6125086 1.583675 1.6899258 1.5639248 -388.76986 0 135300 -388.76986 -388.76986 -0.76754916 -0.9369342 -1.8082946 0.44258132 -388.76986 0 135400 -388.76986 -388.76986 0.017197761 2.5368041 -0.24767071 -2.2375401 -388.76986 0 135500 -388.76986 -388.76986 0.010857414 0.0065258569 0.020256093 0.0057902927 -388.76986 0 135576 -388.76986 -388.76986 -0.0052686904 -0.0055067698 -0.0019642994 -0.0083350021 -388.76986 0 Loop time of 0.435035 on 1 procs for 546 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.759136268 -388.769864178 -388.769864178 Force two-norm initial, final = 1.11373 1.22053e-05 Force max component initial, final = 0.97236 9.91795e-06 Final line search alpha, max atom move = 1 9.91795e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33728 | 0.33728 | 0.33728 | 0.0 | 77.53 Neigh | 0.035587 | 0.035587 | 0.035587 | 0.0 | 8.18 Comm | 0.015955 | 0.015955 | 0.015955 | 0.0 | 3.67 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.13 Other | | 0.04554 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135576 -388.6677 -388.6677 432.40346 334.34127 162.1209 800.74821 -388.6677 0 135600 -388.67815 -388.67815 8.9214446 -16.091548 56.20983 -13.353949 -388.67815 0 135700 -388.67934 -388.67934 1.9335249 2.3111829 1.5083416 1.9810502 -388.67934 0 135800 -388.67934 -388.67934 0.69434211 -0.11433906 0.99866655 1.1986988 -388.67934 0 135900 -388.67935 -388.67935 0.2835092 0.41630005 0.061093726 0.37313383 -388.67935 0 136000 -388.67935 -388.67935 -0.0047343532 0.03516217 -0.0208681 -0.02849713 -388.67935 0 136100 -388.67935 -388.67935 -0.069807397 -0.15546582 -0.10733369 0.053377324 -388.67935 0 136145 -388.67935 -388.67935 -0.019628513 -0.021089203 -0.019216444 -0.018579891 -388.67935 0 Loop time of 0.447846 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667695052 -388.679346461 -388.679346461 Force two-norm initial, final = 1.09703 4.79919e-05 Force max component initial, final = 0.953528 2.51371e-05 Final line search alpha, max atom move = 1 2.51371e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35535 | 0.35535 | 0.35535 | 0.0 | 79.35 Neigh | 0.028332 | 0.028332 | 0.028332 | 0.0 | 6.33 Comm | 0.015826 | 0.015826 | 0.015826 | 0.0 | 3.53 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.13 Other | | 0.04762 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136145 -388.59651 -388.59651 422.53307 361.76586 165.80124 740.03209 -388.59651 0 136200 -388.60929 -388.60929 24.051441 33.216198 12.032437 26.905687 -388.60929 0 136300 -388.60999 -388.60999 -3.5643949 4.6678858 -8.4478913 -6.9131794 -388.60999 0 136400 -388.61 -388.61 -4.5321233 -7.3387835 -6.1990246 -0.058561679 -388.61 0 136500 -388.61001 -388.61001 -0.49959117 0.49593869 -0.25403552 -1.7406767 -388.61001 0 136600 -388.61002 -388.61002 1.0018685 1.3954501 0.8472043 0.7629512 -388.61002 0 136700 -388.61002 -388.61002 2.318768 3.6751365 0.11820477 3.1629628 -388.61002 0 136800 -388.61002 -388.61002 1.5996023 1.6318721 2.1829773 0.98395762 -388.61002 0 136900 -388.61002 -388.61002 0.55193735 0.38634965 0.77854438 0.49091803 -388.61002 0 137000 -388.61002 -388.61002 0.040975913 0.017462269 0.046285124 0.059180345 -388.61002 0 137100 -388.61002 -388.61002 0.040791236 0.013448275 0.0060595978 0.10286583 -388.61002 0 137200 -388.61002 -388.61002 0.056567617 -0.1507021 0.29581844 0.024586509 -388.61002 0 137300 -388.61002 -388.61002 0.0010175724 0.00081209931 -0.00049592576 0.0027365438 -388.61002 0 137400 -388.61002 -388.61002 0.00090796533 0.00133262 0.00077343488 0.00061784113 -388.61002 0 137500 -388.61002 -388.61002 -9.8407379e-09 7.6495215e-07 -7.3367082e-07 -6.0803542e-08 -388.61002 0 137600 -388.61002 -388.61002 1.7435329e-07 1.7271754e-07 1.7326229e-07 1.7708003e-07 -388.61002 0 137694 -388.61002 -388.61002 1.9514084e-09 8.4670027e-10 2.8947957e-09 2.1127293e-09 -388.61002 0 Loop time of 1.14848 on 1 procs for 1549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.596511182 -388.610024564 -388.610024564 Force two-norm initial, final = 1.0402 7.42195e-12 Force max component initial, final = 0.882051 3.4551e-12 Final line search alpha, max atom move = 1 3.4551e-12 Iterations, force evaluations = 1549 3098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94551 | 0.94551 | 0.94551 | 0.0 | 82.33 Neigh | 0.035414 | 0.035414 | 0.035414 | 0.0 | 3.08 Comm | 0.039289 | 0.039289 | 0.039289 | 0.0 | 3.42 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.03 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.14 Other | | 0.1263 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137694 -388.55667 -388.55667 404.93225 409.97709 159.39935 645.42032 -388.55667 0 137700 -388.56357 -388.56357 -172.93006 -257.82757 -57.040982 -203.92162 -388.56357 0 137800 -388.57719 -388.57719 17.015595 34.572997 9.4164586 7.0573282 -388.57719 0 137900 -388.57726 -388.57726 17.954646 30.239626 18.567395 5.0569179 -388.57726 0 138000 -388.57735 -388.57735 1.1040666 4.4023895 0.12283721 -1.2130269 -388.57735 0 138100 -388.57738 -388.57738 1.5070407 1.7942167 0.0040394137 2.7228659 -388.57738 0 138200 -388.57738 -388.57738 0.38012221 0.84808977 0.078917008 0.21335984 -388.57738 0 138283 -388.57738 -388.57738 -0.037666182 -0.012558686 -0.056074178 -0.044365682 -388.57738 0 Loop time of 0.507675 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.556665733 -388.577381975 -388.577381975 Force two-norm initial, final = 0.960272 0.0001436 Force max component initial, final = 0.770249 6.7089e-05 Final line search alpha, max atom move = 1 6.7089e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34959 | 0.34959 | 0.34959 | 0.0 | 68.86 Neigh | 0.092 | 0.092 | 0.092 | 0.0 | 18.12 Comm | 0.020188 | 0.020188 | 0.020188 | 0.0 | 3.98 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.11 Other | | 0.0452 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 238 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138283 -388.56735 -388.56735 401.77846 459.01385 121.8642 624.45733 -388.56735 0 138300 -388.57689 -388.57689 -77.194855 -169.39161 21.107453 -83.300404 -388.57689 0 138400 -388.58106 -388.58106 3.6053922 3.5273114 3.3884597 3.9004055 -388.58106 0 138500 -388.58111 -388.58111 -2.4963189 -2.534917 -3.8597511 -1.0942885 -388.58111 0 138600 -388.58112 -388.58112 -0.82631949 -1.2191428 -0.95996592 -0.29984976 -388.58112 0 138700 -388.58112 -388.58112 -0.044453887 -0.53414394 0.58332542 -0.18254314 -388.58112 0 138800 -388.58112 -388.58112 -0.15375018 -0.15208654 -0.14489738 -0.16426661 -388.58112 0 138900 -388.58112 -388.58112 -0.068686854 -0.031660868 -0.029437036 -0.14496266 -388.58112 0 139000 -388.58112 -388.58112 5.9632104e-05 0.00094155857 0.00052054477 -0.001283207 -388.58112 0 139100 -388.58112 -388.58112 -0.00018680635 -7.1278422e-05 -3.5159057e-05 -0.00045398156 -388.58112 0 139200 -388.58112 -388.58112 3.0816735e-07 1.1578259e-07 1.1458367e-06 -3.371173e-07 -388.58112 0 139300 -388.58112 -388.58112 -4.5589549e-08 -5.7177182e-08 -7.4763084e-08 -4.8283801e-09 -388.58112 0 139400 -388.58112 -388.58112 -9.7089193e-09 -8.4845399e-09 -6.1208858e-08 4.056664e-08 -388.58112 0 139421 -388.58112 -388.58112 8.0787561e-09 3.7330742e-09 5.3096351e-09 1.5193559e-08 -388.58112 0 Loop time of 0.824488 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.567348296 -388.581118623 -388.581118623 Force two-norm initial, final = 0.95643 2.48891e-11 Force max component initial, final = 0.746836 1.81712e-11 Final line search alpha, max atom move = 1 1.81712e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66914 | 0.66914 | 0.66914 | 0.0 | 81.16 Neigh | 0.037125 | 0.037125 | 0.037125 | 0.0 | 4.50 Comm | 0.028535 | 0.028535 | 0.028535 | 0.0 | 3.46 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.14 Other | | 0.08831 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139421 -388.59407 -388.59407 315.61506 374.16424 102.37454 470.3064 -388.59407 0 139500 -388.59899 -388.59899 -5.8591354 4.7167104 -15.257185 -7.0369321 -388.59899 0 139600 -388.59943 -388.59943 -1.2437496 -1.0787841 -1.2556324 -1.3968322 -388.59943 0 139700 -388.59943 -388.59943 -0.98791422 -0.68286481 -1.07462 -1.2062578 -388.59943 0 139800 -388.59944 -388.59944 -0.68801219 -0.53925006 -1.3122861 -0.21250043 -388.59944 0 139900 -388.59944 -388.59944 -0.32574062 -0.25998907 -0.57944935 -0.13778344 -388.59944 0 140000 -388.59944 -388.59944 -0.23389964 -0.1607929 -0.38294808 -0.15795794 -388.59944 0 140100 -388.59944 -388.59944 -0.38056851 -0.76921946 -0.081246211 -0.29123987 -388.59944 0 140181 -388.59944 -388.59944 0.024305962 0.032697546 0.029997062 0.010223277 -388.59944 0 Loop time of 0.58106 on 1 procs for 760 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.594066262 -388.599438757 -388.599438757 Force two-norm initial, final = 0.741479 9.35162e-05 Force max component initial, final = 0.563416 3.91965e-05 Final line search alpha, max atom move = 1 3.91965e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46239 | 0.46239 | 0.46239 | 0.0 | 79.58 Neigh | 0.03476 | 0.03476 | 0.03476 | 0.0 | 5.98 Comm | 0.020683 | 0.020683 | 0.020683 | 0.0 | 3.56 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.13 Other | | 0.06232 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140181 -388.6159 -388.6159 204.84592 229.37521 81.126807 304.03574 -388.6159 0 140200 -388.61721 -388.61721 -2.2289489 115.57513 -103.70744 -18.554528 -388.61721 0 140300 -388.61748 -388.61748 -12.112942 -16.451239 -11.199142 -8.6884456 -388.61748 0 140400 -388.61749 -388.61749 -0.58187132 -0.36279928 -0.79482213 -0.58799256 -388.61749 0 140500 -388.61749 -388.61749 -0.38026411 0.031811799 -0.61749637 -0.55510775 -388.61749 0 140600 -388.6175 -388.6175 -0.0047037851 0.27341896 -0.4085293 0.12099899 -388.6175 0 140700 -388.6175 -388.6175 0.00079793812 0.00079998546 0.00083882846 0.00075500044 -388.6175 0 140800 -388.6175 -388.6175 3.4285676e-07 2.3506066e-06 -3.0160467e-06 1.6940104e-06 -388.6175 0 140900 -388.6175 -388.6175 -5.7207839e-07 -5.3403497e-07 -2.2798266e-06 1.0976264e-06 -388.6175 0 141000 -388.6175 -388.6175 -5.0723159e-08 -4.3340664e-08 -4.8513528e-08 -6.0315284e-08 -388.6175 0 141100 -388.6175 -388.6175 2.4542425e-09 1.6901184e-09 4.2829097e-09 1.3896993e-09 -388.6175 0 141102 -388.6175 -388.6175 -3.4641879e-09 -2.3317376e-09 -3.8374943e-09 -4.2233317e-09 -388.6175 0 Loop time of 0.687207 on 1 procs for 921 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615903869 -388.617495068 -388.617495068 Force two-norm initial, final = 0.473279 7.59374e-12 Force max component initial, final = 0.364581 5.06503e-12 Final line search alpha, max atom move = 1 5.06503e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54336 | 0.54336 | 0.54336 | 0.0 | 79.07 Neigh | 0.044731 | 0.044731 | 0.044731 | 0.0 | 6.51 Comm | 0.024658 | 0.024658 | 0.024658 | 0.0 | 3.59 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.13 Other | | 0.07339 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141102 -388.62664 -388.62664 77.034919 88.283922 32.246332 110.5745 -388.62664 0 141200 -388.62686 -388.62686 -1.414956 -2.4547396 -1.2485168 -0.5416117 -388.62686 0 141300 -388.62686 -388.62686 -0.76120068 -0.75421359 -1.7291797 0.19979122 -388.62686 0 141400 -388.62686 -388.62686 -0.25728953 0.086594728 -0.54874277 -0.30972056 -388.62686 0 141500 -388.62686 -388.62686 0.0022590798 -0.0029808489 0.024070736 -0.014312648 -388.62686 0 141600 -388.62686 -388.62686 0.00022424941 0.00024032629 -0.00024473436 0.00067715631 -388.62686 0 141700 -388.62686 -388.62686 5.5523521e-07 8.5622872e-06 -5.5271898e-06 -1.3693917e-06 -388.62686 0 141800 -388.62686 -388.62686 4.05808e-08 -2.2316517e-09 9.6981127e-08 2.6992924e-08 -388.62686 0 141815 -388.62686 -388.62686 -1.32077e-09 -2.1822473e-09 -1.0584059e-08 8.8039965e-09 -388.62686 0 Loop time of 0.512406 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626638272 -388.626859268 -388.626859268 Force two-norm initial, final = 0.176745 2.64336e-11 Force max component initial, final = 0.13266 1.27005e-11 Final line search alpha, max atom move = 1 1.27005e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42044 | 0.42044 | 0.42044 | 0.0 | 82.05 Neigh | 0.015718 | 0.015718 | 0.015718 | 0.0 | 3.07 Comm | 0.01784 | 0.01784 | 0.01784 | 0.0 | 3.48 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.15 Other | | 0.05754 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141815 -388.6255 -388.6255 -10.150365 -12.208867 -3.3838828 -14.858347 -388.6255 0 141900 -388.6255 -388.6255 -0.19862752 0.39956069 -1.1198774 0.1244341 -388.6255 0 142000 -388.6255 -388.6255 0.0028216758 -0.0035926626 -0.0028065818 0.014864272 -388.6255 0 142100 -388.6255 -388.6255 0.0029959217 -0.0033006359 0.0068242073 0.0054641937 -388.6255 0 142119 -388.6255 -388.6255 0.0016113528 0.00047096012 0.0024025628 0.0019605356 -388.6255 0 Loop time of 0.220537 on 1 procs for 304 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62549949 -388.625503448 -388.625503448 Force two-norm initial, final = 0.0237791 4.84122e-06 Force max component initial, final = 0.0178292 2.88286e-06 Final line search alpha, max atom move = 1 2.88286e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18568 | 0.18568 | 0.18568 | 0.0 | 84.19 Neigh | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.43 Comm | 0.007472 | 0.007472 | 0.007472 | 0.0 | 3.39 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.21 Other | | 0.02591 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142119 -388.61326 -388.61326 -100.03152 -114.96015 -42.751262 -142.38315 -388.61326 0 142200 -388.61364 -388.61364 -0.95632618 -1.7490208 -0.52596224 -0.59399546 -388.61364 0 142300 -388.61364 -388.61364 -0.81254675 -1.462244 0.37861091 -1.3540072 -388.61364 0 142400 -388.61364 -388.61364 -0.12289591 -0.076941552 -0.31406362 0.022317446 -388.61364 0 142500 -388.61364 -388.61364 0.032733313 0.031092839 0.040057631 0.027049469 -388.61364 0 142600 -388.61364 -388.61364 3.0359485e-06 4.163858e-05 -5.1191196e-05 1.8660461e-05 -388.61364 0 142700 -388.61364 -388.61364 -1.5885495e-08 -1.5316181e-07 9.7820082e-08 7.6852425e-09 -388.61364 0 142800 -388.61364 -388.61364 -3.0169539e-08 -4.0343797e-08 -4.4588461e-08 -5.5763601e-09 -388.61364 0 142822 -388.61364 -388.61364 -9.5142593e-09 -2.6760576e-08 6.3115563e-09 -8.0937581e-09 -388.61364 0 Loop time of 0.487863 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613264112 -388.613644011 -388.613644011 Force two-norm initial, final = 0.228859 3.98982e-11 Force max component initial, final = 0.170848 3.21056e-11 Final line search alpha, max atom move = 1 3.21056e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40871 | 0.40871 | 0.40871 | 0.0 | 83.78 Neigh | 0.0059338 | 0.0059338 | 0.0059338 | 0.0 | 1.22 Comm | 0.016605 | 0.016605 | 0.016605 | 0.0 | 3.40 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.15 Other | | 0.05573 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 142822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142822 -388.59255 -388.59255 -211.08023 -251.07334 -85.336645 -296.83071 -388.59255 0 142900 -388.59455 -388.59455 -1.9720396 -3.9972654 -1.2233945 -0.69545901 -388.59455 0 143000 -388.59456 -388.59456 -0.13300296 -0.1307143 -0.34392224 0.075627642 -388.59456 0 143100 -388.59456 -388.59456 -0.10252412 -0.093776213 -0.10596555 -0.10783061 -388.59456 0 143200 -388.59456 -388.59456 0.0027508406 -0.0073723867 0.013628745 0.0019961635 -388.59456 0 143300 -388.59456 -388.59456 0.00076026536 0.00065129468 0.0012451218 0.00038437963 -388.59456 0 143400 -388.59456 -388.59456 5.5336688e-06 1.3312834e-05 4.6334588e-06 -1.3452861e-06 -388.59456 0 143500 -388.59456 -388.59456 7.6909926e-09 -2.9358465e-08 1.1099748e-09 5.1321468e-08 -388.59456 0 143600 -388.59456 -388.59456 3.0328647e-08 4.421155e-08 1.6222076e-09 4.5152182e-08 -388.59456 0 143700 -388.59456 -388.59456 1.5038966e-08 2.6310623e-08 2.2176263e-08 -3.3699876e-09 -388.59456 0 143774 -388.59456 -388.59456 -1.7667944e-09 7.2474533e-10 -2.0327833e-09 -3.9923451e-09 -388.59456 0 Loop time of 0.667857 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.5925478 -388.594557418 -388.594557418 Force two-norm initial, final = 0.483899 9.44001e-12 Force max component initial, final = 0.356086 4.78866e-12 Final line search alpha, max atom move = 1 4.78866e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55164 | 0.55164 | 0.55164 | 0.0 | 82.60 Neigh | 0.016535 | 0.016535 | 0.016535 | 0.0 | 2.48 Comm | 0.023295 | 0.023295 | 0.023295 | 0.0 | 3.49 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.03 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.14 Other | | 0.07525 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143774 -388.57207 -388.57207 -304.78679 -377.28998 -106.10013 -430.97026 -388.57207 0 143800 -388.576 -388.576 -74.023145 -49.245229 -69.001729 -103.82248 -388.576 0 143900 -388.57742 -388.57742 3.0074287 -1.4583411 9.3413552 1.1392721 -388.57742 0 144000 -388.57743 -388.57743 1.8866438 2.7422522 2.1344693 0.78320998 -388.57743 0 144100 -388.57743 -388.57743 0.8476527 1.121095 0.48969071 0.93217238 -388.57743 0 144200 -388.57743 -388.57743 -0.88790327 -0.76968372 -1.0039978 -0.89002829 -388.57743 0 144300 -388.57743 -388.57743 -0.051181375 -0.087498672 -0.024399365 -0.041646087 -388.57743 0 144400 -388.57743 -388.57743 -0.0017853983 -0.0093396028 0.0087529966 -0.0047695888 -388.57743 0 144500 -388.57743 -388.57743 -3.5438584e-06 0.00098291611 -0.0011106322 0.00011708452 -388.57743 0 144600 -388.57743 -388.57743 -1.1860361e-05 -1.938984e-05 -2.1583893e-05 5.3926515e-06 -388.57743 0 144700 -388.57743 -388.57743 -7.9594759e-08 -3.6608324e-08 -1.1968399e-07 -8.2491962e-08 -388.57743 0 144763 -388.57743 -388.57743 3.6227418e-08 2.1288692e-08 5.3065935e-08 3.4327627e-08 -388.57743 0 Loop time of 0.676241 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.572072459 -388.577430875 -388.577430875 Force two-norm initial, final = 0.7083 8.14341e-11 Force max component initial, final = 0.516682 6.35393e-11 Final line search alpha, max atom move = 1 6.35393e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54224 | 0.54224 | 0.54224 | 0.0 | 80.18 Neigh | 0.037822 | 0.037822 | 0.037822 | 0.0 | 5.59 Comm | 0.023587 | 0.023587 | 0.023587 | 0.0 | 3.49 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.14 Other | | 0.07145 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144763 -388.56527 -388.56527 -396.00911 -466.25354 -127.66267 -594.11111 -388.56527 0 144800 -388.57659 -388.57659 99.151986 94.602875 87.951254 114.90183 -388.57659 0 144900 -388.57954 -388.57954 -2.2934452 -0.56896158 -4.1295508 -2.1818232 -388.57954 0 145000 -388.57955 -388.57955 -3.1377791 0.004920674 -5.8861882 -3.5320698 -388.57955 0 145100 -388.57955 -388.57955 -1.2999317 -0.83032693 -1.7309142 -1.3385539 -388.57955 0 145200 -388.57955 -388.57955 1.3554357 -1.0157408 2.0533643 3.0286837 -388.57955 0 145300 -388.57955 -388.57955 1.3389612 0.072835127 1.1418276 2.8022209 -388.57955 0 145400 -388.57955 -388.57955 0.88317088 0.05295102 1.8301228 0.76643885 -388.57955 0 145500 -388.57956 -388.57956 0.95160505 0.22682204 1.2378691 1.390124 -388.57956 0 145600 -388.57956 -388.57956 0.04764246 0.035531404 0.067934677 0.039461297 -388.57956 0 145700 -388.57956 -388.57956 0.0084283068 0.00026300697 0.014533158 0.010488755 -388.57956 0 145800 -388.57956 -388.57956 0.0018660803 0.0022460285 -7.1478536e-05 0.0034236911 -388.57956 0 145900 -388.57956 -388.57956 2.4315789e-05 2.5003081e-05 2.4276045e-05 2.366824e-05 -388.57956 0 146000 -388.57956 -388.57956 2.7524896e-07 4.9759139e-07 -3.1755855e-07 6.4571403e-07 -388.57956 0 146100 -388.57956 -388.57956 3.6570019e-09 4.5894716e-09 6.1759632e-09 2.0557093e-10 -388.57956 0 146155 -388.57956 -388.57956 3.1657818e-09 -4.2760401e-09 6.921956e-09 6.8514296e-09 -388.57956 0 Loop time of 1.01676 on 1 procs for 1392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.56527046 -388.57955547 -388.57955547 Force two-norm initial, final = 0.932327 1.27766e-11 Force max component initial, final = 0.711482 8.27151e-12 Final line search alpha, max atom move = 1 8.27151e-12 Iterations, force evaluations = 1392 2784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84006 | 0.84006 | 0.84006 | 0.0 | 82.62 Neigh | 0.028071 | 0.028071 | 0.028071 | 0.0 | 2.76 Comm | 0.034531 | 0.034531 | 0.034531 | 0.0 | 3.40 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.03 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.14 Other | | 0.1124 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146155 -388.59901 -388.59901 -450.69659 -448.70441 -167.87095 -735.5144 -388.59901 0 146200 -388.61827 -388.61827 51.79814 45.495416 47.189132 62.709873 -388.61827 0 146300 -388.62332 -388.62332 -0.83589942 0.21190282 -1.0579643 -1.6616367 -388.62332 0 146400 -388.62338 -388.62338 -4.8035532 -11.546975 4.105673 -6.9693573 -388.62338 0 146500 -388.62338 -388.62338 -0.67518283 -0.393991 -0.97064846 -0.66090902 -388.62338 0 146600 -388.62338 -388.62338 0.17953927 0.1767979 0.19040929 0.17141063 -388.62338 0 146700 -388.62338 -388.62338 -0.0048901447 -0.01764745 -0.037159729 0.040136744 -388.62338 0 146800 -388.62338 -388.62338 -0.0064202256 -0.0010024717 -0.0031094756 -0.015148729 -388.62338 0 146900 -388.62338 -388.62338 -0.000313461 -0.0001260979 -0.00054153221 -0.00027275287 -388.62338 0 146926 -388.62338 -388.62338 -7.9929158e-06 -2.4003409e-05 -0.00028150713 0.00028153179 -388.62338 0 Loop time of 0.614824 on 1 procs for 771 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599013293 -388.623382771 -388.623382771 Force two-norm initial, final = 1.07131 5.19015e-07 Force max component initial, final = 0.879165 3.36694e-07 Final line search alpha, max atom move = 1 3.36694e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47201 | 0.47201 | 0.47201 | 0.0 | 76.77 Neigh | 0.053758 | 0.053758 | 0.053758 | 0.0 | 8.74 Comm | 0.022759 | 0.022759 | 0.022759 | 0.0 | 3.70 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.13 Other | | 0.06534 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14546 ave 14546 max 14546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14546 Ave neighs/atom = 125.397 Neighbor list builds = 142 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146926 -388.68673 -388.68673 -421.33115 -365.09195 -178.61355 -720.28796 -388.68673 0 147000 -388.69936 -388.69936 -5.7239303 35.889886 -60.177362 7.1156843 -388.69936 0 147100 -388.70032 -388.70032 4.2804257 4.224211 7.9107787 0.70628735 -388.70032 0 147200 -388.70039 -388.70039 8.1093309 1.315322 11.665795 11.346876 -388.70039 0 147300 -388.70049 -388.70049 -8.9426813 -9.1725855 -5.2952812 -12.360177 -388.70049 0 147400 -388.70049 -388.70049 0.0036948284 0.0040206987 0.0061064329 0.00095735364 -388.70049 0 147500 -388.70049 -388.70049 -0.0002161553 -5.3589961e-05 -0.00015514524 -0.0004397307 -388.70049 0 147600 -388.70049 -388.70049 -3.5909756e-07 -9.3913729e-06 5.3932298e-06 2.9208504e-06 -388.70049 0 147700 -388.70049 -388.70049 2.7444727e-07 2.7546154e-07 5.1485343e-07 3.3026836e-08 -388.70049 0 147735 -388.70049 -388.70049 4.5933061e-09 6.2467338e-09 7.8599593e-09 -3.2677471e-10 -388.70049 0 Loop time of 0.680235 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.686730398 -388.700489039 -388.700489039 Force two-norm initial, final = 1.01759 1.8145e-11 Force max component initial, final = 0.859157 9.36484e-12 Final line search alpha, max atom move = 1 9.36484e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50029 | 0.50029 | 0.50029 | 0.0 | 73.55 Neigh | 0.084576 | 0.084576 | 0.084576 | 0.0 | 12.43 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 3.82 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.13 Other | | 0.06836 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 222 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147735 -388.78512 -388.78512 -459.81818 -349.28068 -178.1068 -852.06706 -388.78512 0 147800 -388.79821 -388.79821 -2.0764789 -1.1216086 3.9451346 -9.0529627 -388.79821 0 147900 -388.79857 -388.79857 -0.634802 -0.047395592 -7.6298394 5.772829 -388.79857 0 148000 -388.79858 -388.79858 0.1908032 -0.46881208 0.92929847 0.11192322 -388.79858 0 148100 -388.79858 -388.79858 0.014078568 -0.24235421 0.060412042 0.22417787 -388.79858 0 148200 -388.79858 -388.79858 0.034778685 0.030828654 0.038401648 0.035105754 -388.79858 0 148300 -388.79858 -388.79858 0.00037168653 0.00021176312 0.00014260067 0.00076069579 -388.79858 0 148400 -388.79858 -388.79858 3.4157005e-09 2.4543419e-07 -1.8745647e-07 -4.7730618e-08 -388.79858 0 148437 -388.79858 -388.79858 2.6993621e-08 3.304301e-08 4.1628731e-08 6.3091216e-09 -388.79858 0 Loop time of 0.511161 on 1 procs for 702 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.785120408 -388.798575373 -388.798575373 Force two-norm initial, final = 1.15464 1.37123e-10 Force max component initial, final = 1.01523 4.95508e-11 Final line search alpha, max atom move = 1 4.95508e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40076 | 0.40076 | 0.40076 | 0.0 | 78.40 Neigh | 0.037089 | 0.037089 | 0.037089 | 0.0 | 7.26 Comm | 0.018477 | 0.018477 | 0.018477 | 0.0 | 3.61 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.13 Other | | 0.05404 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148437 -388.90092 -388.90092 -485.74463 -339.65453 -165.28434 -952.29502 -388.90092 0 148500 -388.91432 -388.91432 -33.13136 1.5096626 -79.910957 -20.992786 -388.91432 0 148600 -388.91443 -388.91443 -1.4924247 4.3881134 -4.587766 -4.2776214 -388.91443 0 148700 -388.91445 -388.91445 -0.85114455 -0.51819425 -1.7376356 -0.29760385 -388.91445 0 148800 -388.91445 -388.91445 -0.0086900148 -0.52183178 -0.027430946 0.52319268 -388.91445 0 148900 -388.91445 -388.91445 -0.091929531 -0.10526646 -0.15724021 -0.013281919 -388.91445 0 149000 -388.91445 -388.91445 4.4948343e-05 4.8837958e-05 1.6333913e-05 6.9673159e-05 -388.91445 0 149100 -388.91445 -388.91445 1.4899561e-06 1.5363341e-06 2.0741124e-06 8.5942173e-07 -388.91445 0 149200 -388.91445 -388.91445 -1.2039902e-07 -1.6962981e-07 -7.6082164e-08 -1.1548507e-07 -388.91445 0 149300 -388.91445 -388.91445 -1.1778888e-09 -3.8999532e-09 -1.7713575e-09 2.1376444e-09 -388.91445 0 Loop time of 0.638092 on 1 procs for 863 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90091664 -388.914452947 -388.914452947 Force two-norm initial, final = 1.26043 8.02003e-12 Force max component initial, final = 1.13351 4.63722e-12 Final line search alpha, max atom move = 1 4.63722e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51838 | 0.51838 | 0.51838 | 0.0 | 81.24 Neigh | 0.025146 | 0.025146 | 0.025146 | 0.0 | 3.94 Comm | 0.022338 | 0.022338 | 0.022338 | 0.0 | 3.50 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.14 Other | | 0.07117 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149300 -389.02943 -389.02943 -487.48128 -316.17829 -145.68071 -1000.5849 -389.02943 0 149400 -389.04248 -389.04248 53.839117 76.652864 25.458739 59.405749 -389.04248 0 149500 -389.04265 -389.04265 1.979359 3.6720085 4.1336874 -1.8676191 -389.04265 0 149600 -389.04265 -389.04265 1.1453621 2.3719106 0.77386271 0.29031307 -389.04265 0 149700 -389.04266 -389.04266 -1.3752309 -1.1544631 -1.6302311 -1.3409987 -389.04266 0 149800 -389.04266 -389.04266 -0.11878465 -0.15525423 -0.10705835 -0.094041358 -389.04266 0 149900 -389.04266 -389.04266 -0.00040640829 -0.0002419965 -0.00043754797 -0.00053968039 -389.04266 0 150000 -389.04266 -389.04266 -9.802907e-07 -2.2490357e-06 -1.4765623e-06 7.8472585e-07 -389.04266 0 150067 -389.04266 -389.04266 -1.6308227e-07 -2.3455534e-07 -1.0712226e-07 -1.4756921e-07 -389.04266 0 Loop time of 0.628517 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029429336 -389.042658325 -389.042658325 Force two-norm initial, final = 1.30264 5.02453e-10 Force max component initial, final = 1.18988 2.78648e-10 Final line search alpha, max atom move = 1 2.78648e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47773 | 0.47773 | 0.47773 | 0.0 | 76.01 Neigh | 0.05962 | 0.05962 | 0.05962 | 0.0 | 9.49 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 3.76 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.13 Other | | 0.06656 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 146 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150067 -389.16539 -389.16539 -435.61307 -250.58196 -109.94438 -946.31287 -389.16539 0 150100 -389.1754 -389.1754 -4.607194 -13.191528 0.69610486 -1.3261591 -389.1754 0 150200 -389.17616 -389.17616 2.7152605 7.9567865 -0.85493973 1.0439347 -389.17616 0 150300 -389.17619 -389.17619 -0.65778234 -0.31823556 -0.71183688 -0.94327458 -389.17619 0 150400 -389.17619 -389.17619 -0.58043389 -0.70847756 -0.42675393 -0.6060702 -389.17619 0 150500 -389.17619 -389.17619 0.0022762156 -0.18305316 0.092015048 0.097866758 -389.17619 0 150600 -389.17619 -389.17619 -0.00013112629 -3.0550266e-05 -0.0021314089 0.0017685803 -389.17619 0 150631 -389.17619 -389.17619 0.0011091819 0.00093894655 0.0018660312 0.00052256791 -389.17619 0 Loop time of 0.41208 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.165388937 -389.176189566 -389.176189566 Force two-norm initial, final = 1.214 2.98858e-06 Force max component initial, final = 1.12436 2.21558e-06 Final line search alpha, max atom move = 1 2.21558e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31415 | 0.31415 | 0.31415 | 0.0 | 76.24 Neigh | 0.039602 | 0.039602 | 0.039602 | 0.0 | 9.61 Comm | 0.01551 | 0.01551 | 0.01551 | 0.0 | 3.76 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.13 Other | | 0.04217 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150631 -389.29508 -389.29508 -325.18353 -111.36409 -65.270726 -798.91578 -389.29508 0 150700 -389.30257 -389.30257 -25.126917 -21.852576 -13.154564 -40.373611 -389.30257 0 150800 -389.30269 -389.30269 -1.7746307 -2.3743785 -1.3949052 -1.5546084 -389.30269 0 150900 -389.3027 -389.3027 -2.1440392 -2.615973 -2.5347441 -1.2814005 -389.3027 0 151000 -389.3027 -389.3027 -2.2546996 -4.74367 1.6930531 -3.713482 -389.3027 0 151100 -389.3027 -389.3027 -0.0040858997 -0.020640162 -0.0017443673 0.01012683 -389.3027 0 151197 -389.3027 -389.3027 0.0014124668 0.0021440836 0.0011349885 0.00095832835 -389.3027 0 Loop time of 0.431583 on 1 procs for 566 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295078094 -389.302700823 -389.302700823 Force two-norm initial, final = 1.00182 3.16012e-06 Force max component initial, final = 0.94858 2.54387e-06 Final line search alpha, max atom move = 1 2.54387e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33991 | 0.33991 | 0.33991 | 0.0 | 78.76 Neigh | 0.028466 | 0.028466 | 0.028466 | 0.0 | 6.60 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 3.63 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.13 Other | | 0.04688 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151197 -389.40539 -389.40539 -213.53885 11.718282 -25.948709 -626.38612 -389.40539 0 151200 -389.40605 -389.40605 302.44359 90.591856 136.3196 680.41932 -389.40605 0 151300 -389.41023 -389.41023 0.68794283 -0.11586521 1.691925 0.48776873 -389.41023 0 151400 -389.41024 -389.41024 1.3331889 0.028728601 1.673453 2.297385 -389.41024 0 151500 -389.41024 -389.41024 0.64794472 0.50381742 1.24256 0.19745672 -389.41024 0 151600 -389.41024 -389.41024 -0.047279428 0.16079948 -0.17403086 -0.1286069 -389.41024 0 151700 -389.41024 -389.41024 -0.0032007219 -0.0038181433 -0.00071735533 -0.0050666672 -389.41024 0 151800 -389.41024 -389.41024 -2.3278924e-05 -3.0935428e-05 -7.3574331e-05 3.4672986e-05 -389.41024 0 151900 -389.41024 -389.41024 2.8454708e-09 -1.582838e-08 4.1711446e-09 2.0193648e-08 -389.41024 0 151995 -389.41024 -389.41024 -1.8731249e-08 -1.8754022e-08 -1.3722206e-08 -2.3717519e-08 -389.41024 0 Loop time of 0.562921 on 1 procs for 798 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405394035 -389.410238831 -389.410238831 Force two-norm initial, final = 0.778558 4.53274e-11 Force max component initial, final = 0.743388 2.81572e-11 Final line search alpha, max atom move = 1 2.81572e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45789 | 0.45789 | 0.45789 | 0.0 | 81.34 Neigh | 0.023052 | 0.023052 | 0.023052 | 0.0 | 4.09 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 3.50 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.15 Other | | 0.0613 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151995 -389.48696 -389.48696 -123.93809 63.917798 12.381372 -448.11345 -389.48696 0 152000 -389.4889 -389.4889 -97.823646 -191.3081 -102.53789 0.37505641 -389.4889 0 152100 -389.48963 -389.48963 -21.854333 -15.527631 -24.657921 -25.377448 -389.48963 0 152200 -389.48964 -389.48964 0.01945746 -0.16604614 0.19687902 0.027539496 -389.48964 0 152300 -389.48964 -389.48964 -0.02952784 -0.023184458 -0.049521825 -0.015877238 -389.48964 0 152400 -389.48964 -389.48964 -0.00022656266 -0.00027045145 -0.00026993744 -0.00013929908 -389.48964 0 152500 -389.48964 -389.48964 -3.508498e-09 -5.1234154e-09 6.8709293e-08 -7.4111371e-08 -389.48964 0 152593 -389.48964 -389.48964 1.5253116e-09 -8.15506e-09 2.1559672e-09 1.0575028e-08 -389.48964 0 Loop time of 0.442859 on 1 procs for 598 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486963339 -389.489635213 -389.489635213 Force two-norm initial, final = 0.562877 1.68765e-11 Force max component initial, final = 0.531668 1.2551e-11 Final line search alpha, max atom move = 1 1.2551e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35586 | 0.35586 | 0.35586 | 0.0 | 80.36 Neigh | 0.021713 | 0.021713 | 0.021713 | 0.0 | 4.90 Comm | 0.015835 | 0.015835 | 0.015835 | 0.0 | 3.58 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.13 Other | | 0.04874 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 57 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 : 152593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152593 -389.53677 -389.53677 -65.949615 34.082011 41.746376 -273.67723 -389.53677 0 152600 -389.53761 -389.53761 -4.5665517 -14.321258 -45.89596 46.517563 -389.53761 0 152700 -389.5379 -389.5379 -0.53875519 0.22325301 -3.0274009 1.1878824 -389.5379 0 152800 -389.5379 -389.5379 0.057077352 -0.33410881 0.5379054 -0.032564536 -389.5379 0 152900 -389.5379 -389.5379 0.33967134 0.28130737 0.58145329 0.15625335 -389.5379 0 153000 -389.5379 -389.5379 -0.0012027186 -0.15048472 0.087172319 0.059704248 -389.5379 0 153100 -389.5379 -389.5379 0.041756883 0.040861189 0.044993477 0.039415984 -389.5379 0 153200 -389.5379 -389.5379 0.006794908 -0.00029291174 0.0081029057 0.01257473 -389.5379 0 153300 -389.5379 -389.5379 5.6897139e-05 0.0014488728 -0.0011967271 -8.1454286e-05 -389.5379 0 153400 -389.5379 -389.5379 -1.5380223e-05 2.6080207e-05 -5.0132187e-05 -2.2088688e-05 -389.5379 0 153500 -389.5379 -389.5379 -3.723689e-08 -4.4887083e-08 -3.6766957e-08 -3.0056631e-08 -389.5379 0 153600 -389.5379 -389.5379 -1.1045788e-09 1.318509e-09 -7.9741472e-09 3.3419019e-09 -389.5379 0 153700 -389.5379 -389.5379 3.2337093e-09 1.7520296e-09 -1.6127744e-09 9.5618727e-09 -389.5379 0 153793 -389.5379 -389.5379 -7.1933833e-10 -2.2784644e-10 -7.9154033e-10 -1.1386282e-09 -389.5379 0 Loop time of 0.827766 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536774675 -389.537898196 -389.537898196 Force two-norm initial, final = 0.34759 2.60528e-12 Force max component initial, final = 0.324656 1.35104e-12 Final line search alpha, max atom move = 1 1.35104e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69077 | 0.69077 | 0.69077 | 0.0 | 83.45 Neigh | 0.012528 | 0.012528 | 0.012528 | 0.0 | 1.51 Comm | 0.028439 | 0.028439 | 0.028439 | 0.0 | 3.44 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.03 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.14 Other | | 0.09459 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153793 -389.55598 -389.55598 18.483693 35.7636 70.651947 -50.964469 -389.55598 0 153800 -389.55602 -389.55602 -2.5134088 -2.8172803 -2.4896277 -2.2333182 -389.55602 0 153900 -389.55603 -389.55603 -1.0856979 0.062278369 -2.0510657 -1.2683065 -389.55603 0 154000 -389.55603 -389.55603 -0.79666422 -1.1701496 -0.81025866 -0.40958441 -389.55603 0 154100 -389.55603 -389.55603 -0.72659552 -0.26868595 -1.013129 -0.89797166 -389.55603 0 154200 -389.55603 -389.55603 -0.060376911 -0.045883424 0.10701022 -0.24225753 -389.55603 0 154300 -389.55603 -389.55603 0.00051007445 0.0006236545 0.00051289199 0.00039367685 -389.55603 0 154400 -389.55603 -389.55603 1.0336593e-07 -2.8952264e-06 7.6968913e-07 2.435635e-06 -389.55603 0 154500 -389.55603 -389.55603 -4.4318221e-09 -4.5694747e-08 3.9917269e-09 2.8407553e-08 -389.55603 0 154506 -389.55603 -389.55603 -1.5468164e-08 -7.0120899e-09 -3.4294769e-08 -5.097632e-09 -389.55603 0 Loop time of 0.48856 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555984407 -389.556029344 -389.556029344 Force two-norm initial, final = 0.113496 4.57717e-11 Force max component initial, final = 0.0838053 4.06771e-11 Final line search alpha, max atom move = 1 4.06771e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41202 | 0.41202 | 0.41202 | 0.0 | 84.33 Neigh | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 0.56 Comm | 0.016601 | 0.016601 | 0.016601 | 0.0 | 3.40 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.04 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.15 Other | | 0.05629 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154506 -389.54955 -389.54955 63.382173 -11.688027 87.43784 114.39671 -389.54955 0 154600 -389.54977 -389.54977 -0.019805634 -0.060143078 -0.10082924 0.10155542 -389.54977 0 154700 -389.54977 -389.54977 0.11887314 0.082208167 0.14965523 0.12475604 -389.54977 0 154800 -389.54977 -389.54977 -4.5050887e-05 0.0012798095 -0.0010965128 -0.0003184494 -389.54977 0 154816 -389.54977 -389.54977 -9.5190665e-05 -8.8503332e-05 -0.00011041418 -8.6654486e-05 -389.54977 0 Loop time of 0.229216 on 1 procs for 310 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.549551943 -389.549772255 -389.549772255 Force two-norm initial, final = 0.178574 3.11066e-07 Force max component initial, final = 0.135697 1.30974e-07 Final line search alpha, max atom move = 1 1.30974e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18748 | 0.18748 | 0.18748 | 0.0 | 81.79 Neigh | 0.0080013 | 0.0080013 | 0.0080013 | 0.0 | 3.49 Comm | 0.0079615 | 0.0079615 | 0.0079615 | 0.0 | 3.47 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.14 Other | | 0.02538 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 154816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154816 -389.52454 -389.52454 16.957064 -6.7597488 -64.973353 122.60429 -389.52454 0 154900 -389.52474 -389.52474 0.97043171 1.4444911 1.1057112 0.36109286 -389.52474 0 155000 -389.52474 -389.52474 1.1610499 1.6736681 0.022745687 1.7867358 -389.52474 0 155100 -389.52474 -389.52474 0.6350771 0.92703849 0.7700042 0.20818861 -389.52474 0 155200 -389.52474 -389.52474 0.85149812 0.60376188 0.93722459 1.0135079 -389.52474 0 155300 -389.52474 -389.52474 -0.0102444 -0.016668664 -0.00040270896 -0.013661826 -389.52474 0 155400 -389.52474 -389.52474 -3.5720358e-05 -3.2194164e-05 -2.623103e-05 -4.873588e-05 -389.52474 0 155500 -389.52474 -389.52474 -2.1969409e-06 1.5542528e-06 -7.5000281e-06 -6.4504724e-07 -389.52474 0 155502 -389.52474 -389.52474 -4.6111292e-06 2.9642283e-06 -3.3452435e-05 1.6654819e-05 -389.52474 0 Loop time of 0.470288 on 1 procs for 686 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524536862 -389.52474351 -389.52474351 Force two-norm initial, final = 0.171459 4.54421e-08 Force max component initial, final = 0.145445 3.96897e-08 Final line search alpha, max atom move = 1 3.96897e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39193 | 0.39193 | 0.39193 | 0.0 | 83.34 Neigh | 0.0094535 | 0.0094535 | 0.0094535 | 0.0 | 2.01 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 3.43 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.14 Other | | 0.05196 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 155502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155502 -389.49407 -389.49407 72.472843 -83.88767 89.526065 211.78013 -389.49407 0 155600 -389.49465 -389.49465 2.2992596 -2.3670583 5.1983508 4.0664864 -389.49465 0 155700 -389.49466 -389.49466 2.0396145 4.5164276 0.45970825 1.1427077 -389.49466 0 155800 -389.49466 -389.49466 1.2003864 -0.33080551 2.6699762 1.2619885 -389.49466 0 155900 -389.49466 -389.49466 1.3666073 1.2690125 1.0357345 1.7950748 -389.49466 0 156000 -389.49466 -389.49466 0.018618677 0.024080948 0.012936488 0.018838593 -389.49466 0 156100 -389.49466 -389.49466 2.4752092e-06 1.1445754e-07 1.2344541e-05 -5.0333715e-06 -389.49466 0 156200 -389.49466 -389.49466 4.1361646e-06 -1.345652e-06 9.3776607e-06 4.3764851e-06 -389.49466 0 156300 -389.49466 -389.49466 3.8450623e-08 2.8628694e-08 7.4382346e-08 1.2340829e-08 -389.49466 0 156317 -389.49466 -389.49466 1.6060217e-08 3.093891e-09 4.6108208e-08 -1.0214474e-09 -389.49466 0 Loop time of 0.569588 on 1 procs for 815 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494069787 -389.494659874 -389.494659874 Force two-norm initial, final = 0.301913 5.51445e-11 Force max component initial, final = 0.251238 5.47001e-11 Final line search alpha, max atom move = 1 5.47001e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47574 | 0.47574 | 0.47574 | 0.0 | 83.52 Neigh | 0.010115 | 0.010115 | 0.010115 | 0.0 | 1.78 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 3.40 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.14 Other | | 0.06338 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156317 -389.45461 -389.45461 33.873263 -153.68616 56.930655 198.3753 -389.45461 0 156400 -389.4551 -389.4551 -0.932463 -0.87109806 -0.55560907 -1.3706819 -389.4551 0 156500 -389.4551 -389.4551 -0.60906569 -1.7348365 -0.4878896 0.39552899 -389.4551 0 156600 -389.4551 -389.4551 -0.079422054 -0.11734267 -0.018731283 -0.10219221 -389.4551 0 156700 -389.4551 -389.4551 0.060976224 0.092560752 0.062793084 0.027574837 -389.4551 0 156800 -389.4551 -389.4551 -0.00037848912 -0.0019162783 0.0029553953 -0.0021745843 -389.4551 0 156887 -389.4551 -389.4551 -3.9563832e-05 -6.3960838e-05 8.8382017e-06 -6.356886e-05 -389.4551 0 Loop time of 0.390515 on 1 procs for 570 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454609811 -389.455102537 -389.455102537 Force two-norm initial, final = 0.314212 1.13924e-07 Force max component initial, final = 0.235355 7.59039e-08 Final line search alpha, max atom move = 1 7.59039e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32248 | 0.32248 | 0.32248 | 0.0 | 82.58 Neigh | 0.010846 | 0.010846 | 0.010846 | 0.0 | 2.78 Comm | 0.013532 | 0.013532 | 0.013532 | 0.0 | 3.47 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.14 Other | | 0.04302 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156887 -389.41221 -389.41221 7.0631098 -172.01588 15.094455 178.11075 -389.41221 0 156900 -389.41253 -389.41253 -7.6072284 -21.051572 -11.158242 9.3881284 -389.41253 0 157000 -389.41259 -389.41259 -0.17584452 -1.6108626 0.63506354 0.44826551 -389.41259 0 157100 -389.41259 -389.41259 -0.0038419476 -0.0027225042 -0.0032239309 -0.0055794076 -389.41259 0 157200 -389.41259 -389.41259 -0.0010818309 -0.001078978 -0.00091797186 -0.0012485428 -389.41259 0 157300 -389.41259 -389.41259 3.6769727e-07 1.9491268e-06 -1.4529128e-06 6.0687782e-07 -389.41259 0 157400 -389.41259 -389.41259 4.9462562e-08 5.6366533e-08 4.352403e-08 4.8497125e-08 -389.41259 0 157447 -389.41259 -389.41259 4.7889648e-10 1.9039046e-09 -5.2908594e-10 6.187076e-11 -389.41259 0 Loop time of 0.406464 on 1 procs for 560 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412214469 -389.412585645 -389.412585645 Force two-norm initial, final = 0.301091 2.77476e-12 Force max component initial, final = 0.21132 2.2594e-12 Final line search alpha, max atom move = 1 2.2594e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33389 | 0.33389 | 0.33389 | 0.0 | 82.14 Neigh | 0.01351 | 0.01351 | 0.01351 | 0.0 | 3.32 Comm | 0.013972 | 0.013972 | 0.013972 | 0.0 | 3.44 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.14 Other | | 0.04442 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 157447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157447 -389.37107 -389.37107 27.722303 -100.15846 -6.9915268 190.3169 -389.37107 0 157500 -389.37142 -389.37142 3.2075216 2.6203788 2.9589855 4.0432006 -389.37142 0 157600 -389.37143 -389.37143 1.2010483 2.5090661 0.36962007 0.72445886 -389.37143 0 157700 -389.37143 -389.37143 1.0854641 -0.14903699 1.9466023 1.4588271 -389.37143 0 157800 -389.37143 -389.37143 0.49499472 1.5032316 0.15006426 -0.16831169 -389.37143 0 157900 -389.37143 -389.37143 -0.0012648895 -0.0024368214 0.0032362159 -0.0045940631 -389.37143 0 158000 -389.37143 -389.37143 -5.2103665e-05 6.5825331e-05 -0.00090218999 0.00068005367 -389.37143 0 158024 -389.37143 -389.37143 -0.00030165055 -0.00034200088 -0.00027293145 -0.00029001933 -389.37143 0 Loop time of 0.402346 on 1 procs for 577 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371065681 -389.371427429 -389.371427429 Force two-norm initial, final = 0.262723 6.26096e-07 Force max component initial, final = 0.225801 4.05829e-07 Final line search alpha, max atom move = 1 4.05829e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33276 | 0.33276 | 0.33276 | 0.0 | 82.71 Neigh | 0.011249 | 0.011249 | 0.011249 | 0.0 | 2.80 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 3.39 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.15 Other | | 0.04402 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158024 -389.33455 -389.33455 58.52003 -21.84844 -5.1313988 202.53993 -389.33455 0 158100 -389.3349 -389.3349 -8.0147519 -9.6289685 -11.635615 -2.7796725 -389.3349 0 158200 -389.33491 -389.33491 0.073687866 0.20787479 -0.41088045 0.42406926 -389.33491 0 158300 -389.33491 -389.33491 -0.002531726 0.004495533 0.00063079768 -0.012721509 -389.33491 0 158400 -389.33491 -389.33491 -0.0001424218 -5.5462683e-05 -8.0629259e-05 -0.00029117346 -389.33491 0 158443 -389.33491 -389.33491 7.5966685e-08 -1.4689091e-06 2.0491986e-06 -3.5238945e-07 -389.33491 0 Loop time of 0.318661 on 1 procs for 419 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334552747 -389.334908436 -389.334908436 Force two-norm initial, final = 0.248772 3.03377e-09 Force max component initial, final = 0.240311 2.43179e-09 Final line search alpha, max atom move = 1 2.43179e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25783 | 0.25783 | 0.25783 | 0.0 | 80.91 Neigh | 0.01437 | 0.01437 | 0.01437 | 0.0 | 4.51 Comm | 0.011047 | 0.011047 | 0.011047 | 0.0 | 3.47 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.14 Other | | 0.0349 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158443 -389.30549 -389.30549 83.823763 35.329407 7.4851631 208.65672 -389.30549 0 158500 -389.30581 -389.30581 -4.624815 -0.72179447 -6.5342951 -6.6183553 -389.30581 0 158600 -389.30582 -389.30582 -0.04885483 -0.3481591 -0.3776048 0.57919941 -389.30582 0 158700 -389.30582 -389.30582 -0.0017858838 -0.0012120167 -0.00023536934 -0.0039102655 -389.30582 0 158800 -389.30582 -389.30582 0.0017618836 -0.0077603125 -0.0036546098 0.016700573 -389.30582 0 158839 -389.30582 -389.30582 0.00024759002 0.00039637714 0.0003972216 -5.0828679e-05 -389.30582 0 Loop time of 0.309792 on 1 procs for 396 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305486984 -389.305818923 -389.305818923 Force two-norm initial, final = 0.256541 1.25646e-06 Force max component initial, final = 0.247587 4.71445e-07 Final line search alpha, max atom move = 1 4.71445e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24829 | 0.24829 | 0.24829 | 0.0 | 80.15 Neigh | 0.016067 | 0.016067 | 0.016067 | 0.0 | 5.19 Comm | 0.011058 | 0.011058 | 0.011058 | 0.0 | 3.57 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.14 Other | | 0.03388 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 158839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158839 -389.28471 -389.28471 100.18118 67.765965 15.638219 217.13935 -389.28471 0 158900 -389.28501 -389.28501 -4.3466751 -4.1865024 -4.399404 -4.4541188 -389.28501 0 159000 -389.28502 -389.28502 -1.8479176 -1.5620232 -3.7228077 -0.25892177 -389.28502 0 159100 -389.28502 -389.28502 -1.8800273 -0.3926106 -3.9524371 -1.2950341 -389.28502 0 159200 -389.28503 -389.28503 0.5685303 0.45519777 0.73989995 0.51049317 -389.28503 0 159283 -389.28503 -389.28503 -9.4716068e-05 -0.00064063788 -0.0011499369 0.0015064266 -389.28503 0 Loop time of 0.348582 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284707526 -389.285026925 -389.285026925 Force two-norm initial, final = 0.27436 1.12395e-05 Force max component initial, final = 0.257682 2.87809e-06 Final line search alpha, max atom move = 1 2.87809e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27994 | 0.27994 | 0.27994 | 0.0 | 80.31 Neigh | 0.017829 | 0.017829 | 0.017829 | 0.0 | 5.11 Comm | 0.012189 | 0.012189 | 0.012189 | 0.0 | 3.50 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.14 Other | | 0.03805 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159283 -389.27007 -389.27007 71.872047 19.821973 6.6181699 189.176 -389.27007 0 159300 -389.27022 -389.27022 -0.57271654 -7.7739995 -10.202112 16.257962 -389.27022 0 159400 -389.27028 -389.27028 4.3992512 -0.50720949 2.3443809 11.360582 -389.27028 0 159500 -389.27028 -389.27028 1.0760192 1.3182739 -0.27879452 2.1885782 -389.27028 0 159600 -389.27028 -389.27028 1.2192963 1.4276435 2.7512815 -0.5210361 -389.27028 0 159700 -389.27028 -389.27028 -0.20872553 -0.42666881 -0.08893549 -0.11057228 -389.27028 0 159800 -389.27028 -389.27028 0.012802979 0.013293106 0.01095138 0.014164451 -389.27028 0 159900 -389.27028 -389.27028 4.8699372e-06 4.4260346e-06 4.1622405e-05 -3.1438628e-05 -389.27028 0 160000 -389.27028 -389.27028 -1.320154e-06 -1.2200068e-06 -1.2027403e-06 -1.5377149e-06 -389.27028 0 160100 -389.27028 -389.27028 -2.6993478e-08 -2.4751284e-08 -3.0208606e-08 -2.6020544e-08 -389.27028 0 160200 -389.27028 -389.27028 4.9701678e-09 1.3550563e-08 1.397248e-10 1.2202157e-09 -389.27028 0 160227 -389.27028 -389.27028 1.9237887e-09 2.3742154e-09 1.5721525e-09 1.8249982e-09 -389.27028 0 Loop time of 0.668328 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.270073707 -389.270282591 -389.270282591 Force two-norm initial, final = 0.227666 4.97848e-12 Force max component initial, final = 0.224528 2.81821e-12 Final line search alpha, max atom move = 1 2.81821e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55055 | 0.55055 | 0.55055 | 0.0 | 82.38 Neigh | 0.021137 | 0.021137 | 0.021137 | 0.0 | 3.16 Comm | 0.022968 | 0.022968 | 0.022968 | 0.0 | 3.44 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.14 Other | | 0.07256 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160227 -389.261 -389.261 34.380115 -40.399911 -9.3702002 152.91046 -389.261 0 160300 -389.26113 -389.26113 0.015132721 0.10741532 -0.08467874 0.022661586 -389.26113 0 160400 -389.26113 -389.26113 0.19423561 0.14046587 -0.73137273 1.1736137 -389.26113 0 160500 -389.26113 -389.26113 0.073102471 0.16868149 -0.036664483 0.087290404 -389.26113 0 160600 -389.26113 -389.26113 0.0029336063 0.0059875549 0.0043561426 -0.0015428787 -389.26113 0 160700 -389.26113 -389.26113 0.00010808537 0.00012206738 0.00016667529 3.5513428e-05 -389.26113 0 160800 -389.26113 -389.26113 3.0551248e-06 3.1203419e-06 2.863763e-06 3.1812695e-06 -389.26113 0 160887 -389.26113 -389.26113 4.1121797e-09 -5.9434436e-11 3.4671914e-09 8.9287822e-09 -389.26113 0 Loop time of 0.464363 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260998176 -389.261132333 -389.261132333 Force two-norm initial, final = 0.188939 1.5796e-11 Force max component initial, final = 0.181505 1.05969e-11 Final line search alpha, max atom move = 1 1.05969e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38283 | 0.38283 | 0.38283 | 0.0 | 82.44 Neigh | 0.013857 | 0.013857 | 0.013857 | 0.0 | 2.98 Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 3.45 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.13 Other | | 0.05091 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 160887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160887 -389.25916 -389.25916 29.977262 -51.896639 -5.8518642 147.68029 -389.25916 0 160900 -389.25925 -389.25925 -4.2289251 -11.767252 -8.5865168 7.6669936 -389.25925 0 161000 -389.2593 -389.2593 0.043315285 0.031276345 0.041757701 0.05691181 -389.2593 0 161100 -389.2593 -389.2593 -0.0019593781 -0.0054339356 0.0033095035 -0.0037537022 -389.2593 0 161200 -389.2593 -389.2593 0.00028460932 2.7199026e-05 0.0012756229 -0.00044899397 -389.2593 0 161300 -389.2593 -389.2593 -8.0410275e-07 2.4799935e-06 -5.1112274e-06 2.1892571e-07 -389.2593 0 161400 -389.2593 -389.2593 -1.7116595e-09 -3.8798418e-09 -3.7770946e-09 2.5219578e-09 -389.2593 0 161419 -389.2593 -389.2593 -2.0828899e-08 -3.0516742e-08 1.807653e-08 -5.0046485e-08 -389.2593 0 Loop time of 0.369086 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.259158518 -389.259301593 -389.259301593 Force two-norm initial, final = 0.187463 7.36513e-11 Force max component initial, final = 0.175307 5.93994e-11 Final line search alpha, max atom move = 1 5.93994e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30402 | 0.30402 | 0.30402 | 0.0 | 82.37 Neigh | 0.011685 | 0.011685 | 0.011685 | 0.0 | 3.17 Comm | 0.01261 | 0.01261 | 0.01261 | 0.0 | 3.42 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.03 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.14 Other | | 0.04013 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 161419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161419 -389.26704 -389.26704 47.535071 -24.569054 9.4962656 157.678 -389.26704 0 161500 -389.2672 -389.2672 -3.8829065 -1.3328246 -7.0477709 -3.2681239 -389.2672 0 161600 -389.26721 -389.26721 -1.6873728 -3.8459544 -0.71040127 -0.50576287 -389.26721 0 161700 -389.26721 -389.26721 -2.0143913 -3.1146554 -0.41013342 -2.518385 -389.26721 0 161800 -389.26721 -389.26721 -0.10740542 -1.106842 -0.88369426 1.66832 -389.26721 0 161900 -389.26721 -389.26721 0.0043751071 -0.0033598473 0.00018978395 0.016295385 -389.26721 0 162000 -389.26721 -389.26721 -0.00011748655 -0.00017868579 -8.8243373e-05 -8.5530479e-05 -389.26721 0 162100 -389.26721 -389.26721 3.4927472e-07 2.0185828e-06 -1.1446507e-06 1.738921e-07 -389.26721 0 162200 -389.26721 -389.26721 -1.1961096e-08 -1.8712963e-10 -1.4405552e-08 -2.1290607e-08 -389.26721 0 162300 -389.26721 -389.26721 -1.4428585e-09 -8.8945569e-10 -1.8559514e-09 -1.5831683e-09 -389.26721 0 162345 -389.26721 -389.26721 8.1228267e-10 1.3963295e-09 2.5688123e-09 -1.5282938e-09 -389.26721 0 Loop time of 0.629613 on 1 procs for 926 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267036509 -389.267210839 -389.267210839 Force two-norm initial, final = 0.192178 3.97965e-12 Force max component initial, final = 0.187186 3.04995e-12 Final line search alpha, max atom move = 1 3.04995e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52116 | 0.52116 | 0.52116 | 0.0 | 82.78 Neigh | 0.019598 | 0.019598 | 0.019598 | 0.0 | 3.11 Comm | 0.021107 | 0.021107 | 0.021107 | 0.0 | 3.35 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.14 Other | | 0.0667 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162345 -389.28369 -389.28369 74.598026 33.957635 27.79423 162.04221 -389.28369 0 162400 -389.28386 -389.28386 0.01210375 -0.32006554 3.9345198 -3.578143 -389.28386 0 162500 -389.28387 -389.28387 -0.4644605 -0.46716298 -0.55710283 -0.36911569 -389.28387 0 162600 -389.28387 -389.28387 -0.22294891 -0.054121798 -0.157326 -0.45739894 -389.28387 0 162700 -389.28387 -389.28387 0.0018469245 -0.0062652542 0.0028067809 0.0089992468 -389.28387 0 162800 -389.28387 -389.28387 -0.0057378474 -0.010815955 -0.0013334551 -0.0050641324 -389.28387 0 162900 -389.28387 -389.28387 1.5392968e-06 -7.1437194e-07 -2.0075799e-06 7.3398422e-06 -389.28387 0 163000 -389.28387 -389.28387 2.0196094e-06 2.3900826e-06 1.6890287e-06 1.979717e-06 -389.28387 0 163055 -389.28387 -389.28387 5.8830154e-09 1.8035331e-08 1.7014272e-08 -1.7400557e-08 -389.28387 0 Loop time of 0.515226 on 1 procs for 710 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283688241 -389.283870847 -389.283870847 Force two-norm initial, final = 0.201935 4.03866e-11 Force max component initial, final = 0.192383 2.14154e-11 Final line search alpha, max atom move = 1 2.14154e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41971 | 0.41971 | 0.41971 | 0.0 | 81.46 Neigh | 0.021361 | 0.021361 | 0.021361 | 0.0 | 4.15 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 3.45 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.15 Other | | 0.05547 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 55 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163055 -389.30685 -389.30685 107.80485 113.59146 39.706948 170.11613 -389.30685 0 163100 -389.30703 -389.30703 5.3382395 6.4760258 2.6941704 6.8445225 -389.30703 0 163200 -389.30704 -389.30704 1.0117064 1.4426125 1.0260903 0.56641635 -389.30704 0 163300 -389.30705 -389.30705 1.1108306 1.3917833 1.0540268 0.88668159 -389.30705 0 163400 -389.30705 -389.30705 1.0194663 0.15732229 1.4747504 1.4263262 -389.30705 0 163500 -389.30705 -389.30705 -0.00044964557 -0.0009066372 -0.00064136411 0.00019906458 -389.30705 0 163600 -389.30705 -389.30705 -1.0381609e-05 -4.7614297e-06 -8.0066324e-06 -1.8376766e-05 -389.30705 0 163700 -389.30705 -389.30705 5.8572447e-07 5.9515301e-07 1.9659341e-06 -8.0391366e-07 -389.30705 0 163800 -389.30705 -389.30705 -4.7395467e-09 -1.8308918e-08 3.3662131e-09 7.24065e-10 -389.30705 0 163835 -389.30705 -389.30705 -1.0327585e-09 -7.9492577e-10 -2.7788886e-09 4.7553886e-10 -389.30705 0 Loop time of 0.539097 on 1 procs for 780 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306854473 -389.307048289 -389.307048289 Force two-norm initial, final = 0.249202 5.10677e-12 Force max component initial, final = 0.201993 3.30042e-12 Final line search alpha, max atom move = 1 3.30042e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45087 | 0.45087 | 0.45087 | 0.0 | 83.63 Neigh | 0.011119 | 0.011119 | 0.011119 | 0.0 | 2.06 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 3.34 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.15 Other | | 0.05819 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 35 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 : 163835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163835 -389.3337 -389.3337 82.410994 120.77559 25.184856 101.27254 -389.3337 0 163900 -389.33379 -389.33379 -5.9503698 -7.5401164 -2.8067344 -7.5042587 -389.33379 0 164000 -389.3338 -389.3338 -0.71351055 -0.85596966 0.12674177 -1.4113037 -389.3338 0 164100 -389.3338 -389.3338 -0.7269293 -1.4234817 -0.57942247 -0.17788377 -389.3338 0 164200 -389.3338 -389.3338 -0.57491425 -0.29186005 0.24357632 -1.676459 -389.3338 0 164300 -389.3338 -389.3338 0.036593715 0.045474028 0.03189444 0.032412677 -389.3338 0 164400 -389.3338 -389.3338 -0.00023470472 -0.00011669235 -0.00077419746 0.00018677567 -389.3338 0 164500 -389.3338 -389.3338 -3.1699485e-07 1.3166754e-05 1.8219192e-05 -3.2336931e-05 -389.3338 0 164600 -389.3338 -389.3338 1.1895871e-05 1.1978657e-05 1.2469058e-05 1.1239897e-05 -389.3338 0 164700 -389.3338 -389.3338 2.5111445e-09 2.0157242e-08 -1.0272414e-08 -2.3513952e-09 -389.3338 0 164800 -389.3338 -389.3338 5.3547406e-09 3.8927871e-09 6.5268687e-09 5.644566e-09 -389.3338 0 164837 -389.3338 -389.3338 -7.022995e-09 -8.4433067e-09 -3.641625e-09 -8.9840533e-09 -389.3338 0 Loop time of 0.70931 on 1 procs for 1002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333698358 -389.333797233 -389.333797233 Force two-norm initial, final = 0.191722 2.18182e-11 Force max component initial, final = 0.143431 1.06697e-11 Final line search alpha, max atom move = 1 1.06697e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59749 | 0.59749 | 0.59749 | 0.0 | 84.23 Neigh | 0.0059476 | 0.0059476 | 0.0059476 | 0.0 | 0.84 Comm | 0.023719 | 0.023719 | 0.023719 | 0.0 | 3.34 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.14 Other | | 0.08097 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 164837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164837 -389.35882 -389.35882 29.840174 64.513814 4.3634393 20.643269 -389.35882 0 164900 -389.3589 -389.3589 -0.0052399505 -0.20471754 0.29365603 -0.10465833 -389.3589 0 165000 -389.3589 -389.3589 -0.00048656573 -0.0070017878 -0.0023436712 0.0078857618 -389.3589 0 165083 -389.3589 -389.3589 0.00014036589 0.00014340417 0.00015798739 0.00011970612 -389.3589 0 Loop time of 0.168553 on 1 procs for 246 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358820979 -389.358899106 -389.358899106 Force two-norm initial, final = 0.0874242 3.1298e-07 Force max component initial, final = 0.0766252 1.87659e-07 Final line search alpha, max atom move = 1 1.87659e-07 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14219 | 0.14219 | 0.14219 | 0.0 | 84.36 Neigh | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 1.08 Comm | 0.005542 | 0.005542 | 0.005542 | 0.0 | 3.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.15 Other | | 0.01872 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165083 -389.37644 -389.37644 -23.995907 -10.946867 -6.8973585 -54.143496 -389.37644 0 165100 -389.37655 -389.37655 -1.9789185 3.0618499 -11.91052 2.9119148 -389.37655 0 165200 -389.37656 -389.37656 -0.01096887 -0.010301964 -0.0064624492 -0.016142198 -389.37656 0 165300 -389.37656 -389.37656 -0.0080241969 0.15078451 -0.042074056 -0.13278305 -389.37656 0 165400 -389.37656 -389.37656 0.022995722 0.021910182 0.023301384 0.023775601 -389.37656 0 165500 -389.37656 -389.37656 -0.0092108768 -0.011586148 -0.008345238 -0.0077012449 -389.37656 0 165600 -389.37656 -389.37656 -4.8034419e-06 -5.0193273e-06 -4.8302751e-06 -4.5607233e-06 -389.37656 0 165700 -389.37656 -389.37656 -2.9677032e-09 -7.0437007e-09 8.3894528e-10 -2.6983542e-09 -389.37656 0 165765 -389.37656 -389.37656 -9.4538111e-11 1.9428273e-09 -5.3477504e-10 -1.6916666e-09 -389.37656 0 Loop time of 0.50946 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376441438 -389.376563254 -389.376563254 Force two-norm initial, final = 0.0744584 4.88632e-12 Force max component initial, final = 0.0643104 2.30749e-12 Final line search alpha, max atom move = 1 2.30749e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42421 | 0.42421 | 0.42421 | 0.0 | 83.27 Neigh | 0.0094635 | 0.0094635 | 0.0094635 | 0.0 | 1.86 Comm | 0.017267 | 0.017267 | 0.017267 | 0.0 | 3.39 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.14 Other | | 0.05766 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165765 -389.3819 -389.3819 -76.014697 -85.680538 -9.0801281 -133.28343 -389.3819 0 165800 -389.38208 -389.38208 -3.7612218 -0.66457562 -5.8177992 -4.8012905 -389.38208 0 165900 -389.3821 -389.3821 -4.4095671 -3.9298525 -6.8611303 -2.4377184 -389.3821 0 166000 -389.38211 -389.38211 -1.9553804 0.78613597 -3.5338184 -3.1184587 -389.38211 0 166100 -389.38212 -389.38212 -1.7927276 -2.1274159 -2.4970483 -0.75371852 -389.38212 0 166200 -389.38212 -389.38212 -0.089832663 -0.075340737 -0.22323568 0.02907843 -389.38212 0 166300 -389.38212 -389.38212 -0.10374284 -0.061966635 -0.11817369 -0.13108819 -389.38212 0 166301 -389.38212 -389.38212 0.015837089 0.089338046 -0.010213124 -0.031613656 -389.38212 0 Loop time of 0.376141 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381901058 -389.382122648 -389.382122648 Force two-norm initial, final = 0.191012 0.000114844 Force max component initial, final = 0.158302 0.000106096 Final line search alpha, max atom move = 1 0.000106096 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30764 | 0.30764 | 0.30764 | 0.0 | 81.79 Neigh | 0.016588 | 0.016588 | 0.016588 | 0.0 | 4.41 Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 3.38 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.13 Other | | 0.03861 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166301 -389.37175 -389.37175 -97.820128 -110.0509 -12.497823 -170.91166 -389.37175 0 166400 -389.37196 -389.37196 -7.740657 -25.330461 17.231519 -15.123029 -389.37196 0 166500 -389.37199 -389.37199 2.8122904 4.4739718 1.5012778 2.4616217 -389.37199 0 166600 -389.37199 -389.37199 0.095726275 -0.17703674 0.99260208 -0.52838652 -389.37199 0 166700 -389.37199 -389.37199 0.072277715 0.077560273 0.24669805 -0.10742518 -389.37199 0 166800 -389.37199 -389.37199 8.5524939e-05 -0.0056050047 -0.001378462 0.0072400415 -389.37199 0 166900 -389.37199 -389.37199 0.0001806129 0.00060432852 0.0018551024 -0.0019175922 -389.37199 0 167000 -389.37199 -389.37199 0.00030589671 0.00024582016 -0.00094471414 0.0016165841 -389.37199 0 167100 -389.37199 -389.37199 1.5702193e-07 -1.2611141e-06 2.2778509e-07 1.5043948e-06 -389.37199 0 167122 -389.37199 -389.37199 6.0706772e-09 1.5294078e-07 1.8875516e-07 -3.2348391e-07 -389.37199 0 Loop time of 0.656638 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371749425 -389.371991458 -389.371991458 Force two-norm initial, final = 0.242991 6.83955e-10 Force max component initial, final = 0.202964 3.84167e-10 Final line search alpha, max atom move = 1 3.84167e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5122 | 0.5122 | 0.5122 | 0.0 | 78.00 Neigh | 0.051002 | 0.051002 | 0.051002 | 0.0 | 7.77 Comm | 0.023679 | 0.023679 | 0.023679 | 0.0 | 3.61 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.13 Other | | 0.06875 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167122 -389.34063 -389.34063 -23.786094 -79.155885 2.7361759 5.061428 -389.34063 0 167200 -389.34088 -389.34088 -0.16185488 -0.09867812 -0.19061612 -0.19627041 -389.34088 0 167300 -389.34088 -389.34088 -0.0010477871 -0.0012106316 0.010106489 -0.012039218 -389.34088 0 167400 -389.34088 -389.34088 -0.00040696226 -0.00033940484 -0.0012262738 0.00034479189 -389.34088 0 167500 -389.34088 -389.34088 -1.2603405e-05 -1.0244791e-05 -9.9339115e-06 -1.7631512e-05 -389.34088 0 167600 -389.34088 -389.34088 -1.2451922e-06 -1.2258705e-06 -1.3366336e-06 -1.1730725e-06 -389.34088 0 167700 -389.34088 -389.34088 -8.8822984e-10 -1.0753406e-09 -4.2517211e-10 -1.1641768e-09 -389.34088 0 167758 -389.34088 -389.34088 -2.2661469e-09 -2.0889071e-09 -1.1212037e-09 -3.5883299e-09 -389.34088 0 Loop time of 0.45912 on 1 procs for 636 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340632145 -389.34088117 -389.34088117 Force two-norm initial, final = 0.112586 5.29367e-12 Force max component initial, final = 0.0939836 4.26027e-12 Final line search alpha, max atom move = 1 4.26027e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39032 | 0.39032 | 0.39032 | 0.0 | 85.01 Neigh | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.32 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 3.29 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.15 Other | | 0.05142 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167758 -389.28219 -389.28219 47.66228 -70.150351 29.230951 183.90624 -389.28219 0 167800 -389.28351 -389.28351 5.9412087 34.779338 -18.901354 1.9456415 -389.28351 0 167900 -389.28353 -389.28353 -0.64602736 -1.4630487 0.50110234 -0.97613569 -389.28353 0 168000 -389.28353 -389.28353 -0.47358573 -0.98178738 -0.40130718 -0.037662624 -389.28353 0 168100 -389.28353 -389.28353 -0.38564472 -0.60847093 -0.39655212 -0.1519111 -389.28353 0 168200 -389.28353 -389.28353 -0.0088937774 -0.016611794 0.0071120332 -0.017181571 -389.28353 0 168300 -389.28353 -389.28353 -0.00061446572 -7.7022858e-05 0.00057875163 -0.0023451259 -389.28353 0 168400 -389.28353 -389.28353 -3.0199388e-05 -0.00024644054 -7.9549868e-05 0.00023539224 -389.28353 0 168500 -389.28353 -389.28353 2.4834172e-06 3.1986901e-06 1.8002247e-06 2.4513368e-06 -389.28353 0 168580 -389.28353 -389.28353 3.9280134e-09 -2.5368194e-09 1.261243e-08 1.7084298e-09 -389.28353 0 Loop time of 0.605263 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282188331 -389.283531869 -389.283531869 Force two-norm initial, final = 0.273672 3.22809e-11 Force max component initial, final = 0.218351 1.49743e-11 Final line search alpha, max atom move = 1 1.49743e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50418 | 0.50418 | 0.50418 | 0.0 | 83.30 Neigh | 0.012702 | 0.012702 | 0.012702 | 0.0 | 2.10 Comm | 0.020248 | 0.020248 | 0.020248 | 0.0 | 3.35 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.14 Other | | 0.06714 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168580 -389.19759 -389.19759 163.81373 35.962568 56.077122 399.4015 -389.19759 0 168600 -389.20085 -389.20085 21.449556 31.480113 17.299466 15.569091 -389.20085 0 168700 -389.20103 -389.20103 -0.92271289 1.0527208 0.56394631 -4.3848058 -389.20103 0 168800 -389.20103 -389.20103 -0.011680286 0.056505031 -0.23330752 0.14176163 -389.20103 0 168900 -389.20103 -389.20103 -0.023353123 0.042984425 -0.065225031 -0.047818761 -389.20103 0 169000 -389.20103 -389.20103 -0.0013364024 -0.0012400711 -0.0014746311 -0.0012945051 -389.20103 0 169100 -389.20103 -389.20103 -3.9072163e-07 3.9629273e-07 -4.4314087e-06 2.8629511e-06 -389.20103 0 169200 -389.20103 -389.20103 -7.9945035e-10 -5.5409615e-10 -1.1244224e-09 -7.1983249e-10 -389.20103 0 169222 -389.20103 -389.20103 -6.787655e-10 3.5584411e-10 -3.3965199e-10 -2.0524886e-09 -389.20103 0 Loop time of 0.480766 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.197589353 -389.201034042 -389.201034042 Force two-norm initial, final = 0.527411 3.9121e-12 Force max component initial, final = 0.474245 2.43684e-12 Final line search alpha, max atom move = 1 2.43684e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39462 | 0.39462 | 0.39462 | 0.0 | 82.08 Neigh | 0.016729 | 0.016729 | 0.016729 | 0.0 | 3.48 Comm | 0.016128 | 0.016128 | 0.016128 | 0.0 | 3.35 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.14 Other | | 0.05248 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169222 -389.09466 -389.09466 273.02821 147.11488 80.091903 591.87785 -389.09466 0 169300 -389.10053 -389.10053 4.740352 8.0511415 5.8455068 0.32440774 -389.10053 0 169400 -389.10058 -389.10058 3.8943942 1.8596136 7.1351636 2.6884053 -389.10058 0 169500 -389.10059 -389.10059 4.504504 2.1200996 2.88498 8.5084325 -389.10059 0 169600 -389.10061 -389.10061 -3.635814 -4.4756648 -2.927126 -3.504651 -389.10061 0 169700 -389.10062 -389.10062 0.031561658 0.044004001 0.023668398 0.027012574 -389.10062 0 169800 -389.10062 -389.10062 -9.5138148e-05 1.9627759e-05 -0.00017283758 -0.00013220462 -389.10062 0 169817 -389.10062 -389.10062 0.0017706717 0.001978913 0.0010080036 0.0023250987 -389.10062 0 Loop time of 0.470532 on 1 procs for 595 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.094660508 -389.1006178 -389.1006178 Force two-norm initial, final = 0.782056 3.83818e-06 Force max component initial, final = 0.702964 2.76129e-06 Final line search alpha, max atom move = 1 2.76129e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3644 | 0.3644 | 0.3644 | 0.0 | 77.45 Neigh | 0.040762 | 0.040762 | 0.040762 | 0.0 | 8.66 Comm | 0.016797 | 0.016797 | 0.016797 | 0.0 | 3.57 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.13 Other | | 0.04781 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169817 -388.98334 -388.98334 379.53077 268.07157 121.064 749.45675 -388.98334 0 169900 -388.99184 -388.99184 -7.8465894 -12.102914 -3.3138332 -8.123021 -388.99184 0 170000 -388.99189 -388.99189 0.2438925 0.067905818 0.69875231 -0.034980622 -388.99189 0 170100 -388.99189 -388.99189 0.016187958 -0.053395389 0.041482533 0.060476732 -388.99189 0 170200 -388.99189 -388.99189 -0.0041661426 -0.0050319117 -0.0046410233 -0.0028254927 -388.99189 0 170242 -388.99189 -388.99189 1.2380662e-07 -3.2675556e-07 6.5783957e-06 -5.8802203e-06 -388.99189 0 Loop time of 0.332829 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983344754 -388.991894324 -388.991894324 Force two-norm initial, final = 1.01035 4.7816e-08 Force max component initial, final = 0.890495 1.23088e-08 Final line search alpha, max atom move = 1 1.23088e-08 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25697 | 0.25697 | 0.25697 | 0.0 | 77.21 Neigh | 0.029377 | 0.029377 | 0.029377 | 0.0 | 8.83 Comm | 0.012014 | 0.012014 | 0.012014 | 0.0 | 3.61 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.14 Other | | 0.03395 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170242 -388.87277 -388.87277 419.53944 300.37103 142.89224 815.35506 -388.87277 0 170300 -388.88241 -388.88241 -24.513554 -27.662974 -22.337973 -23.539715 -388.88241 0 170400 -388.88265 -388.88265 -0.98543331 -1.496255 0.42982526 -1.8898702 -388.88265 0 170500 -388.88266 -388.88266 -0.66566517 0.14537342 -0.62826166 -1.5141073 -388.88266 0 170600 -388.88266 -388.88266 -0.087289356 0.21992879 -0.33128058 -0.15051628 -388.88266 0 170700 -388.88266 -388.88266 0.043500899 0.036294955 -0.0050065833 0.099214326 -388.88266 0 170800 -388.88266 -388.88266 0.0003594285 0.0024099247 -0.0011656744 -0.00016596477 -388.88266 0 170900 -388.88266 -388.88266 9.4088076e-05 7.0672363e-05 0.00010818446 0.0001034074 -388.88266 0 171000 -388.88266 -388.88266 2.4211102e-07 -5.7175794e-06 -6.4927461e-06 1.2936659e-05 -388.88266 0 171100 -388.88266 -388.88266 -1.3773423e-08 -1.7266494e-08 -6.2752545e-09 -1.7778519e-08 -388.88266 0 171145 -388.88266 -388.88266 2.9406816e-08 3.4596066e-08 2.2053516e-08 3.1570865e-08 -388.88266 0 Loop time of 0.616985 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872770244 -388.882657362 -388.882657362 Force two-norm initial, final = 1.09988 6.31779e-11 Force max component initial, final = 0.969381 4.11634e-11 Final line search alpha, max atom move = 1 4.11634e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50745 | 0.50745 | 0.50745 | 0.0 | 82.25 Neigh | 0.021818 | 0.021818 | 0.021818 | 0.0 | 3.54 Comm | 0.020962 | 0.020962 | 0.020962 | 0.0 | 3.40 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.05 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.14 Other | | 0.06558 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171145 -388.76868 -388.76868 436.08777 317.81941 157.77717 832.66675 -388.76868 0 171200 -388.77901 -388.77901 3.970716 5.2830148 0.13742425 6.491709 -388.77901 0 171300 -388.77933 -388.77933 -0.91592586 -1.5565825 -0.81391903 -0.37727611 -388.77933 0 171400 -388.77933 -388.77933 -2.9483805 -2.8900707 -0.54665988 -5.4084109 -388.77933 0 171500 -388.77933 -388.77933 -0.052298363 0.042895447 -0.060383149 -0.13940739 -388.77933 0 171600 -388.77933 -388.77933 -0.013391127 -0.30684884 0.19841424 0.068261216 -388.77933 0 171700 -388.77933 -388.77933 0.020088909 0.10105301 -0.17210313 0.13131685 -388.77933 0 171800 -388.77933 -388.77933 0.089100852 0.27124236 -0.27859021 0.2746504 -388.77933 0 171900 -388.77933 -388.77933 -0.06783647 -0.138677 0.042653627 -0.10748604 -388.77933 0 172000 -388.77933 -388.77933 -7.8329344e-06 -0.00011377621 0.00011527167 -2.4994264e-05 -388.77933 0 172100 -388.77933 -388.77933 0.00010020966 0.00010157341 0.00010805163 9.1003944e-05 -388.77933 0 172141 -388.77933 -388.77933 -1.0306621e-06 7.3062241e-06 -1.3200508e-05 2.8022978e-06 -388.77933 0 Loop time of 0.706128 on 1 procs for 996 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.768684605 -388.779334759 -388.779334759 Force two-norm initial, final = 1.12678 1.92058e-08 Force max component initial, final = 0.990662 1.57167e-08 Final line search alpha, max atom move = 1 1.57167e-08 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57497 | 0.57497 | 0.57497 | 0.0 | 81.43 Neigh | 0.030678 | 0.030678 | 0.030678 | 0.0 | 4.34 Comm | 0.024394 | 0.024394 | 0.024394 | 0.0 | 3.45 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.03 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.14 Other | | 0.07492 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172141 -388.67804 -388.67804 437.37749 338.29452 167.3445 806.49345 -388.67804 0 172200 -388.68905 -388.68905 -11.165318 -12.779597 0.66488297 -21.38124 -388.68905 0 172300 -388.68919 -388.68919 -6.1625213 0.10802727 -4.8540351 -13.741556 -388.68919 0 172400 -388.68924 -388.68924 -8.4484754 -17.465511 -15.960131 8.0802161 -388.68924 0 172500 -388.68929 -388.68929 -0.87256546 -0.91911521 -4.0199903 2.3214092 -388.68929 0 172600 -388.68933 -388.68933 -2.2296193 -1.0090848 -1.9084932 -3.77128 -388.68933 0 172700 -388.68933 -388.68933 -3.3937811 -2.7139309 -3.0143433 -4.4530691 -388.68933 0 172800 -388.68933 -388.68933 -0.7787766 -1.4408406 0.31456388 -1.2100531 -388.68933 0 172900 -388.68934 -388.68934 0.88687638 -1.2872874 1.3592192 2.5886973 -388.68934 0 173000 -388.68934 -388.68934 0.11483445 0.20238555 0.068909557 0.073208254 -388.68934 0 173100 -388.68934 -388.68934 0.041927142 0.031448932 0.047715706 0.046616788 -388.68934 0 173200 -388.68934 -388.68934 0.0088231424 -0.0057820823 0.026287132 0.0059643779 -388.68934 0 173257 -388.68934 -388.68934 8.6589143e-05 0.0040840554 -0.0041268708 0.00030258284 -388.68934 0 Loop time of 0.924831 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.67803721 -388.689337064 -388.689337064 Force two-norm initial, final = 1.10574 7.06218e-06 Force max component initial, final = 0.960278 4.91822e-06 Final line search alpha, max atom move = 1 4.91822e-06 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68598 | 0.68598 | 0.68598 | 0.0 | 74.17 Neigh | 0.11113 | 0.11113 | 0.11113 | 0.0 | 12.02 Comm | 0.034916 | 0.034916 | 0.034916 | 0.0 | 3.78 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.13 Other | | 0.09143 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 293 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173257 -388.60657 -388.60657 411.61616 345.94764 158.0812 730.81963 -388.60657 0 173300 -388.61759 -388.61759 89.3783 109.2899 124.28178 34.563212 -388.61759 0 173400 -388.61852 -388.61852 -0.71743276 -1.3080039 4.7639039 -5.6081982 -388.61852 0 173500 -388.61854 -388.61854 0.21182701 0.70232344 -0.2569898 0.19014739 -388.61854 0 173600 -388.61854 -388.61854 0.056131376 0.020262324 0.092096403 0.0560354 -388.61854 0 173700 -388.61854 -388.61854 0.0018848489 0.0020257214 0.0019532387 0.0016755866 -388.61854 0 173800 -388.61854 -388.61854 1.4308535e-05 -5.692845e-05 0.00013344468 -3.3590624e-05 -388.61854 0 173869 -388.61854 -388.61854 -5.8589636e-08 3.2771763e-07 9.9902035e-08 -6.0338857e-07 -388.61854 0 Loop time of 0.48878 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606565636 -388.618537079 -388.618537079 Force two-norm initial, final = 1.02008 1.01853e-09 Force max component initial, final = 0.870961 7.19002e-10 Final line search alpha, max atom move = 1 7.19002e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37714 | 0.37714 | 0.37714 | 0.0 | 77.16 Neigh | 0.042597 | 0.042597 | 0.042597 | 0.0 | 8.71 Comm | 0.017728 | 0.017728 | 0.017728 | 0.0 | 3.63 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.13 Other | | 0.05055 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173869 -388.56136 -388.56136 389.45218 391.79179 142.43774 634.127 -388.56136 0 173900 -388.57347 -388.57347 -176.78847 -622.71484 96.59006 -4.2406253 -388.57347 0 174000 -388.57707 -388.57707 -39.987841 -53.6953 -16.486641 -49.781582 -388.57707 0 174100 -388.57785 -388.57785 -39.477681 -62.581443 -38.948845 -16.902755 -388.57785 0 174200 -388.57863 -388.57863 -36.258861 -37.238243 -26.460881 -45.077458 -388.57863 0 174300 -388.57965 -388.57965 -3.9654716 36.592036 -12.298752 -36.189699 -388.57965 0 174400 -388.57968 -388.57968 -1.3341023 -1.3743895 -0.61851878 -2.0093987 -388.57968 0 174500 -388.57968 -388.57968 0.53195634 0.92463136 0.84354999 -0.17231233 -388.57968 0 174600 -388.57968 -388.57968 -0.031515046 -0.12678039 0.036474273 -0.0042390161 -388.57968 0 174700 -388.57968 -388.57968 -0.016768929 0.017477157 -0.091055359 0.023271414 -388.57968 0 174800 -388.57968 -388.57968 -0.00010004831 0.009274184 -0.0054361511 -0.0041381778 -388.57968 0 174842 -388.57968 -388.57968 0.0081970782 0.0074048164 0.0082920994 0.0088943187 -388.57968 0 Loop time of 0.821161 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.561357094 -388.579684691 -388.579684691 Force two-norm initial, final = 0.934792 1.86858e-05 Force max component initial, final = 0.756571 1.06067e-05 Final line search alpha, max atom move = 1 1.06067e-05 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59838 | 0.59838 | 0.59838 | 0.0 | 72.87 Neigh | 0.11125 | 0.11125 | 0.11125 | 0.0 | 13.55 Comm | 0.031075 | 0.031075 | 0.031075 | 0.0 | 3.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.13 Other | | 0.07922 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 289 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174842 -388.56311 -388.56311 384.01088 440.14128 119.97217 591.91919 -388.56311 0 174900 -388.5757 -388.5757 21.823813 -21.10092 59.282021 27.290337 -388.5757 0 175000 -388.57677 -388.57677 33.93991 57.847774 50.505262 -6.5333051 -388.57677 0 175100 -388.57709 -388.57709 8.5813223 -5.2433125 11.223034 19.764245 -388.57709 0 175200 -388.5772 -388.5772 -9.8076502 -9.367131 -11.123847 -8.9319725 -388.5772 0 175300 -388.5772 -388.5772 -0.74549994 -0.79944718 -0.75616621 -0.68088642 -388.5772 0 175400 -388.5772 -388.5772 -0.20892465 -0.11885511 -0.37476623 -0.13315262 -388.5772 0 175500 -388.5772 -388.5772 -0.15921806 -0.19982377 -0.10248381 -0.17534661 -388.5772 0 175600 -388.5772 -388.5772 -0.0009706104 0.04482391 -0.0072418184 -0.040493922 -388.5772 0 175700 -388.5772 -388.5772 0.015381019 0.015017846 0.025797568 0.0053276435 -388.5772 0 175800 -388.5772 -388.5772 0.042017864 0.036685735 0.052270791 0.037097068 -388.5772 0 175900 -388.5772 -388.5772 -4.9807544e-05 -8.4062998e-05 1.7967916e-05 -8.3327549e-05 -388.5772 0 176000 -388.5772 -388.5772 4.9876843e-08 -1.5253213e-06 -1.5718066e-06 3.2467585e-06 -388.5772 0 176100 -388.5772 -388.5772 -8.9747539e-09 -3.3118252e-09 -8.1397112e-09 -1.5472725e-08 -388.5772 0 176168 -388.5772 -388.5772 5.0923726e-10 4.8597403e-10 3.2988227e-10 7.1185549e-10 -388.5772 0 Loop time of 1.01982 on 1 procs for 1326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.563107039 -388.577204994 -388.577204994 Force two-norm initial, final = 0.911917 3.54059e-12 Force max component initial, final = 0.707619 8.91558e-13 Final line search alpha, max atom move = 1 8.91558e-13 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7829 | 0.7829 | 0.7829 | 0.0 | 76.77 Neigh | 0.095289 | 0.095289 | 0.095289 | 0.0 | 9.34 Comm | 0.037056 | 0.037056 | 0.037056 | 0.0 | 3.63 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0013695 | 0.0013695 | 0.0013695 | 0.0 | 0.13 Other | | 0.103 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 260 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176168 -388.58565 -388.58565 308.69822 362.99457 104.85392 458.24616 -388.58565 0 176200 -388.59001 -388.59001 52.351075 60.639397 117.10495 -20.691119 -388.59001 0 176300 -388.59125 -388.59125 52.1079 46.956339 44.904203 64.463158 -388.59125 0 176400 -388.59152 -388.59152 -6.3019414 -6.7446439 -4.2187439 -7.9424363 -388.59152 0 176500 -388.59153 -388.59153 0.84441896 -0.051285814 0.10862489 2.4759178 -388.59153 0 176600 -388.59154 -388.59154 1.1510725 1.8329255 0.37578414 1.2445079 -388.59154 0 176700 -388.59154 -388.59154 0.18631859 -0.18161674 -0.0013699981 0.74194251 -388.59154 0 176800 -388.59154 -388.59154 0.73888693 0.60420865 0.89172346 0.72072866 -388.59154 0 176900 -388.59154 -388.59154 0.095307672 0.54065015 -1.3618172 1.1070901 -388.59154 0 176997 -388.59154 -388.59154 0.051362948 0.050649817 0.036536654 0.066902374 -388.59154 0 Loop time of 0.736777 on 1 procs for 829 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.585652575 -388.591537308 -388.591537308 Force two-norm initial, final = 0.722695 0.000110098 Force max component initial, final = 0.548765 8.01271e-05 Final line search alpha, max atom move = 1 8.01271e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50366 | 0.50366 | 0.50366 | 0.0 | 68.36 Neigh | 0.13358 | 0.13358 | 0.13358 | 0.0 | 18.13 Comm | 0.03002 | 0.03002 | 0.03002 | 0.0 | 4.07 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.12 Other | | 0.0685 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 336 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176997 -388.60525 -388.60525 201.067 220.51567 84.268724 298.4166 -388.60525 0 177000 -388.60553 -388.60553 377.96732 304.14004 342.18016 487.58176 -388.60553 0 177100 -388.60698 -388.60698 -5.6401505 -5.3577318 -4.525614 -7.0371059 -388.60698 0 177200 -388.60698 -388.60698 0.028941185 -0.053692818 0.10288902 0.03762735 -388.60698 0 177300 -388.60698 -388.60698 0.011017857 0.0010636288 0.026045838 0.0059441042 -388.60698 0 177400 -388.60698 -388.60698 -4.0104771e-08 -0.00025988459 0.00023106106 2.8703221e-05 -388.60698 0 177500 -388.60698 -388.60698 5.8666872e-06 2.217129e-05 -1.2090316e-05 7.5190884e-06 -388.60698 0 177600 -388.60698 -388.60698 -3.2624596e-11 1.3676644e-09 -6.1986424e-09 4.7331042e-09 -388.60698 0 177667 -388.60698 -388.60698 2.9069343e-09 2.6162682e-09 5.6437157e-09 4.6081904e-10 -388.60698 0 Loop time of 0.487372 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.605253559 -388.606981929 -388.606981929 Force two-norm initial, final = 0.462564 8.05088e-12 Force max component initial, final = 0.357744 6.76953e-12 Final line search alpha, max atom move = 1 6.76953e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39033 | 0.39033 | 0.39033 | 0.0 | 80.09 Neigh | 0.026627 | 0.026627 | 0.026627 | 0.0 | 5.46 Comm | 0.017243 | 0.017243 | 0.017243 | 0.0 | 3.54 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.13 Other | | 0.0524 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177667 -388.61448 -388.61448 87.200032 89.230018 54.487911 117.88217 -388.61448 0 177700 -388.61472 -388.61472 6.0324003 -3.7843321 2.4373752 19.444158 -388.61472 0 177800 -388.61474 -388.61474 2.0783577 0.39695037 2.4806639 3.3574588 -388.61474 0 177900 -388.61474 -388.61474 2.1106675 0.86569207 4.109565 1.3567456 -388.61474 0 178000 -388.61474 -388.61474 1.1569354 1.6369012 1.6359519 0.19795299 -388.61474 0 178100 -388.61475 -388.61475 0.97188405 0.48617841 1.254302 1.1751717 -388.61475 0 178200 -388.61475 -388.61475 0.060301069 0.30803609 -0.15824133 0.031108441 -388.61475 0 178300 -388.61475 -388.61475 0.030153917 -0.43468258 0.21669778 0.30844654 -388.61475 0 178400 -388.61475 -388.61475 -0.0018375962 0.010408478 -0.0034904573 -0.012430809 -388.61475 0 178500 -388.61475 -388.61475 -0.0043087552 -0.0048557011 -0.0035513626 -0.004519202 -388.61475 0 178600 -388.61475 -388.61475 -4.460773e-06 -1.2772844e-06 -7.1993648e-06 -4.9056697e-06 -388.61475 0 178700 -388.61475 -388.61475 -7.5212165e-08 1.278746e-07 -7.0182865e-08 -2.8332823e-07 -388.61475 0 178800 -388.61475 -388.61475 -1.5857815e-08 -2.443621e-08 -4.4559457e-08 2.1422221e-08 -388.61475 0 178900 -388.61475 -388.61475 3.4772458e-10 5.4373671e-10 -7.7137769e-10 1.2708147e-09 -388.61475 0 178948 -388.61475 -388.61475 -3.5486156e-09 -5.2309216e-09 -4.0405074e-09 -1.3744178e-09 -388.61475 0 Loop time of 0.919324 on 1 procs for 1281 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 = -388.614480755 -388.614746336 -388.614746336 Force two-norm initial, final = 0.191811 8.74368e-12 Force max component initial, final = 0.141391 6.27499e-12 Final line search alpha, max atom move = 1 6.27499e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76712 | 0.76712 | 0.76712 | 0.0 | 83.44 Neigh | 0.016356 | 0.016356 | 0.016356 | 0.0 | 1.78 Comm | 0.031061 | 0.031061 | 0.031061 | 0.0 | 3.38 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.03 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.14 Other | | 0.1032 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178948 -388.61275 -388.61275 -24.375796 -23.613354 -17.43297 -32.081064 -388.61275 0 179000 -388.61277 -388.61277 -3.6450195 -5.8908904 -6.3862633 1.3420953 -388.61277 0 179100 -388.61277 -388.61277 -0.14332311 -0.13226306 -0.076351593 -0.22135467 -388.61277 0 179200 -388.61277 -388.61277 -0.17100773 -0.47530628 0.019384414 -0.057101334 -388.61277 0 179300 -388.61277 -388.61277 -0.01149999 -0.05240906 -0.040566221 0.058475312 -388.61277 0 179400 -388.61277 -388.61277 -5.9369991e-05 -0.00056066087 0.00036847469 1.4076215e-05 -388.61277 0 179500 -388.61277 -388.61277 3.84273e-09 1.127959e-07 7.9529364e-08 -1.8079707e-07 -388.61277 0 179600 -388.61277 -388.61277 -2.0292558e-08 -4.2534086e-08 -2.9658008e-08 1.1314421e-08 -388.61277 0 179674 -388.61277 -388.61277 -3.3719675e-10 -3.6918705e-10 -8.980306e-10 2.5562741e-10 -388.61277 0 Loop time of 0.488673 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612751042 -388.612770657 -388.612770657 Force two-norm initial, final = 0.0528726 1.59124e-12 Force max component initial, final = 0.0384867 1.07728e-12 Final line search alpha, max atom move = 1 1.07728e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41388 | 0.41388 | 0.41388 | 0.0 | 84.69 Neigh | 0.0012698 | 0.0012698 | 0.0012698 | 0.0 | 0.26 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 3.40 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.14 Other | | 0.05605 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179674 -388.601 -388.601 -128.01432 -127.68453 -67.44068 -188.91774 -388.601 0 179700 -388.60159 -388.60159 5.8624306 2.0335704 10.283752 5.2699694 -388.60159 0 179800 -388.60171 -388.60171 -0.13607004 -0.062549543 -0.13407903 -0.21158155 -388.60171 0 179893 -388.60171 -388.60171 0.094250418 0.1491438 0.0085095279 0.12509793 -388.60171 0 Loop time of 0.200321 on 1 procs for 219 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 = -388.60100149 -388.601712225 -388.601712225 Force two-norm initial, final = 0.289187 0.000240065 Force max component initial, final = 0.226626 0.000178863 Final line search alpha, max atom move = 1 0.000178863 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15451 | 0.15451 | 0.15451 | 0.0 | 77.13 Neigh | 0.024651 | 0.024651 | 0.024651 | 0.0 | 12.31 Comm | 0.0057492 | 0.0057492 | 0.0057492 | 0.0 | 2.87 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.11 Other | | 0.01515 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179893 -388.58324 -388.58324 -225.13158 -265.70641 -91.075382 -318.61296 -388.58324 0 179900 -388.58436 -388.58436 15.750126 37.562136 1.1510017 8.5372395 -388.58436 0 180000 -388.58551 -388.58551 -13.174903 -16.192524 -3.6834953 -19.648689 -388.58551 0 180100 -388.58559 -388.58559 -8.1992776 -7.1992902 -12.000812 -5.3977306 -388.58559 0 180200 -388.58564 -388.58564 -8.5349894 -9.8408518 -12.930934 -2.833182 -388.58564 0 180300 -388.58577 -388.58577 12.962215 10.948284 15.413865 12.524497 -388.58577 0 180400 -388.58578 -388.58578 -0.24588181 -0.63635838 -0.37145779 0.27017075 -388.58578 0 180500 -388.58578 -388.58578 -0.26746226 -0.029965157 -0.27090958 -0.50151204 -388.58578 0 180600 -388.58578 -388.58578 -0.22711445 0.093998734 0.26329031 -1.0386324 -388.58578 0 180700 -388.58578 -388.58578 0.0060127794 0.0052111473 0.0059949167 0.0068322741 -388.58578 0 180800 -388.58578 -388.58578 1.8398555e-06 -9.782477e-06 2.5565945e-06 1.2745449e-05 -388.58578 0 180900 -388.58578 -388.58578 -3.7734295e-07 9.5160757e-07 6.3375009e-07 -2.7173865e-06 -388.58578 0 181000 -388.58578 -388.58578 -6.8077067e-10 -5.8694843e-09 1.0012621e-08 -6.1854491e-09 -388.58578 0 181061 -388.58578 -388.58578 7.5008343e-09 2.0187632e-08 1.2758376e-08 -1.0443505e-08 -388.58578 0 Loop time of 0.885381 on 1 procs for 1168 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.583241566 -388.585775464 -388.585775464 Force two-norm initial, final = 0.516318 3.1952e-11 Force max component initial, final = 0.382072 2.41966e-11 Final line search alpha, max atom move = 1 2.41966e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66833 | 0.66833 | 0.66833 | 0.0 | 75.49 Neigh | 0.071877 | 0.071877 | 0.071877 | 0.0 | 8.12 Comm | 0.031465 | 0.031465 | 0.031465 | 0.0 | 3.55 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.03 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.13 Other | | 0.1123 | | | 12.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 192 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181061 -388.56865 -388.56865 -312.92451 -377.36305 -110.05878 -451.35168 -388.56865 0 181100 -388.57412 -388.57412 185.46737 43.610549 195.19349 317.59808 -388.57412 0 181200 -388.57513 -388.57513 -13.044093 -2.0122429 -18.688066 -18.431969 -388.57513 0 181300 -388.57518 -388.57518 -17.034019 -23.181852 -21.02161 -6.8985951 -388.57518 0 181400 -388.5753 -388.5753 2.0390499 3.5311295 0.62427483 1.9617454 -388.5753 0 181500 -388.5753 -388.5753 0.053985316 0.064921016 0.037796649 0.059238284 -388.5753 0 181600 -388.5753 -388.5753 0.05982542 0.1069599 0.019105731 0.053410635 -388.5753 0 181700 -388.5753 -388.5753 0.056722739 0.019191196 0.087831132 0.063145889 -388.5753 0 181800 -388.5753 -388.5753 -0.00016641379 -0.0027708155 -0.0022534673 0.0045250414 -388.5753 0 181900 -388.5753 -388.5753 5.518236e-06 -6.5411353e-06 1.4988176e-05 8.1076672e-06 -388.5753 0 182000 -388.5753 -388.5753 -1.3384376e-08 1.7534963e-08 -8.9574025e-09 -4.873069e-08 -388.5753 0 182100 -388.5753 -388.5753 1.0643681e-08 9.4097303e-09 1.4596754e-08 7.9245598e-09 -388.5753 0 182200 -388.5753 -388.5753 -1.3989031e-09 -3.0985657e-09 2.0593889e-11 -1.1187375e-09 -388.5753 0 182283 -388.5753 -388.5753 8.353575e-10 8.0778399e-10 1.7395459e-09 -4.1257352e-11 -388.5753 0 Loop time of 0.814863 on 1 procs for 1222 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 = -388.568648852 -388.575304862 -388.575304862 Force two-norm initial, final = 0.728071 2.41488e-12 Force max component initial, final = 0.540865 2.08153e-12 Final line search alpha, max atom move = 1 2.08153e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63676 | 0.63676 | 0.63676 | 0.0 | 78.14 Neigh | 0.066341 | 0.066341 | 0.066341 | 0.0 | 8.14 Comm | 0.029549 | 0.029549 | 0.029549 | 0.0 | 3.63 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.13 Other | | 0.0809 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182283 -388.57314 -388.57314 -397.57612 -451.54122 -130.84181 -610.34533 -388.57314 0 182300 -388.5815 -388.5815 23.855892 44.196531 26.184104 1.1870418 -388.5815 0 182400 -388.58922 -388.58922 -52.321153 -75.59114 3.4313874 -84.803705 -388.58922 0 182500 -388.5893 -388.5893 -1.6936232 -1.9593827 -0.76802332 -2.3534637 -388.5893 0 182600 -388.5893 -388.5893 -2.4300617 -0.63274922 -2.4423194 -4.2151165 -388.5893 0 182700 -388.58932 -388.58932 2.1269471 2.2573615 2.0708877 2.0525921 -388.58932 0 182800 -388.58932 -388.58932 0.012843234 0.0025310864 -0.043392834 0.079391449 -388.58932 0 182900 -388.58932 -388.58932 -0.00066436619 -0.00035119561 -0.00067391311 -0.00096798986 -388.58932 0 182974 -388.58932 -388.58932 -0.00010976579 0.00083387912 -0.0017399318 0.00057675526 -388.58932 0 Loop time of 0.492329 on 1 procs for 691 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.573144791 -388.58931904 -388.58931904 Force two-norm initial, final = 0.938277 2.41562e-06 Force max component initial, final = 0.730467 2.07744e-06 Final line search alpha, max atom move = 1 2.07744e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3822 | 0.3822 | 0.3822 | 0.0 | 77.63 Neigh | 0.041564 | 0.041564 | 0.041564 | 0.0 | 8.44 Comm | 0.018094 | 0.018094 | 0.018094 | 0.0 | 3.68 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.14 Other | | 0.04966 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182974 -388.62368 -388.62368 -400.0578 -400.15294 -140.09222 -659.92825 -388.62368 0 183000 -388.6387 -388.6387 158.73875 220.06994 123.29357 132.85275 -388.6387 0 183100 -388.64299 -388.64299 19.878803 24.023519 28.516435 7.0964536 -388.64299 0 183200 -388.64309 -388.64309 13.762116 16.2812 25.603896 -0.59874751 -388.64309 0 183300 -388.64319 -388.64319 13.849457 3.7516576 26.490906 11.305807 -388.64319 0 183400 -388.64333 -388.64333 -3.0007499 -4.6110295 -4.5734192 0.18219896 -388.64333 0 183500 -388.64333 -388.64333 -1.1163313 -2.0264705 0.69730222 -2.0198257 -388.64333 0 183600 -388.64333 -388.64333 -1.4492749 -3.1758749 -1.034785 -0.13716488 -388.64333 0 183700 -388.64333 -388.64333 -0.038018191 0.65482632 -0.74090992 -0.027970971 -388.64333 0 183800 -388.64333 -388.64333 -0.0019689893 0.18140959 -0.31625978 0.12894322 -388.64333 0 183900 -388.64333 -388.64333 -0.27371156 -0.42690807 -0.10765461 -0.286572 -388.64333 0 184000 -388.64333 -388.64333 -0.0051102896 -0.12455877 0.031148277 0.078079628 -388.64333 0 184100 -388.64333 -388.64333 -6.0282243e-05 5.50713e-05 -0.00034568549 0.00010976746 -388.64333 0 184200 -388.64333 -388.64333 -7.4558144e-06 -1.3042267e-05 -8.0424769e-06 -1.2826998e-06 -388.64333 0 184300 -388.64333 -388.64333 -1.0275968e-06 -7.6468313e-07 -2.3553962e-07 -2.0825678e-06 -388.64333 0 184326 -388.64333 -388.64333 1.1820573e-07 2.6576889e-07 -1.6592125e-07 2.5476956e-07 -388.64333 0 Loop time of 0.955076 on 1 procs for 1352 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623675683 -388.643334415 -388.643334415 Force two-norm initial, final = 0.961083 4.82671e-10 Force max component initial, final = 0.788206 3.16855e-10 Final line search alpha, max atom move = 1 3.16855e-10 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72583 | 0.72583 | 0.72583 | 0.0 | 76.00 Neigh | 0.098749 | 0.098749 | 0.098749 | 0.0 | 10.34 Comm | 0.0354 | 0.0354 | 0.0354 | 0.0 | 3.71 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.03 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.13 Other | | 0.09362 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 292 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184326 -388.71153 -388.71153 -402.26776 -333.83193 -163.49328 -709.47808 -388.71153 0 184400 -388.72306 -388.72306 -39.311575 12.151073 -109.00867 -21.07713 -388.72306 0 184500 -388.7235 -388.7235 5.1925908 8.5628546 4.6676047 2.3473132 -388.7235 0 184600 -388.7235 -388.7235 0.92871358 0.97681472 0.47156236 1.3377637 -388.7235 0 184700 -388.72351 -388.72351 1.2299569 3.9905668 -1.7886535 1.4879575 -388.72351 0 184800 -388.72351 -388.72351 -0.11508762 -0.090066967 -0.12040357 -0.13479233 -388.72351 0 184900 -388.72351 -388.72351 -0.039195814 -0.019176316 -0.043170573 -0.055240551 -388.72351 0 185000 -388.72351 -388.72351 -0.0013483742 -0.0013765554 -0.0013284198 -0.0013401472 -388.72351 0 185100 -388.72351 -388.72351 7.2441911e-07 -6.7796212e-06 4.9922465e-06 3.960632e-06 -388.72351 0 185200 -388.72351 -388.72351 -3.061501e-09 -4.4649586e-10 -1.2353469e-08 3.6154621e-09 -388.72351 0 185300 -388.72351 -388.72351 1.6605155e-09 5.6501509e-09 -1.0994696e-08 1.0326092e-08 -388.72351 0 185305 -388.72351 -388.72351 -6.6846807e-09 -5.300379e-09 2.624695e-09 -1.7378358e-08 -388.72351 0 Loop time of 0.637785 on 1 procs for 979 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.711526964 -388.723505698 -388.723505698 Force two-norm initial, final = 0.987333 2.31231e-11 Force max component initial, final = 0.845989 2.07236e-11 Final line search alpha, max atom move = 1 2.07236e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51607 | 0.51607 | 0.51607 | 0.0 | 80.92 Neigh | 0.031901 | 0.031901 | 0.031901 | 0.0 | 5.00 Comm | 0.022465 | 0.022465 | 0.022465 | 0.0 | 3.52 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.14 Other | | 0.06631 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 95 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185305 -388.81037 -388.81037 -467.6884 -356.08351 -178.89523 -868.08645 -388.81037 0 185400 -388.82361 -388.82361 -13.330484 -18.975838 -9.8842294 -11.131386 -388.82361 0 185500 -388.82367 -388.82367 -0.49585589 -0.86210014 0.11879151 -0.74425904 -388.82367 0 185600 -388.82368 -388.82368 -0.4227914 0.019028284 -0.12799128 -1.1594112 -388.82368 0 185700 -388.82368 -388.82368 0.038679949 0.057413407 3.1344326e-05 0.058595096 -388.82368 0 185800 -388.82368 -388.82368 0.0081937735 0.0049647645 0.045326836 -0.02571028 -388.82368 0 185900 -388.82368 -388.82368 0.0010599302 0.00076864802 0.0016304448 0.0007806977 -388.82368 0 186000 -388.82368 -388.82368 0.00058841295 0.00053331239 0.00070901813 0.00052290831 -388.82368 0 186100 -388.82368 -388.82368 3.3266686e-09 8.6683319e-09 2.1258112e-08 -1.9946438e-08 -388.82368 0 186200 -388.82368 -388.82368 -1.8430514e-08 -2.7166514e-08 -9.7960886e-09 -1.832894e-08 -388.82368 0 186294 -388.82368 -388.82368 -3.3914412e-09 1.5088897e-09 -5.5735688e-09 -6.1096446e-09 -388.82368 0 Loop time of 0.650362 on 1 procs for 989 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.810368661 -388.823676842 -388.823676842 Force two-norm initial, final = 1.17544 1.06494e-11 Force max component initial, final = 1.03409 7.27844e-12 Final line search alpha, max atom move = 1 7.27844e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52111 | 0.52111 | 0.52111 | 0.0 | 80.13 Neigh | 0.03732 | 0.03732 | 0.03732 | 0.0 | 5.74 Comm | 0.023239 | 0.023239 | 0.023239 | 0.0 | 3.57 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.13 Other | | 0.06769 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186294 -388.92764 -388.92764 -480.41626 -332.24682 -161.55342 -947.44855 -388.92764 0 186300 -388.93587 -388.93587 -119.12495 -100.91766 -222.24911 -34.208083 -388.93587 0 186400 -388.94029 -388.94029 -17.587271 -39.5865 6.0408612 -19.216176 -388.94029 0 186500 -388.94044 -388.94044 -7.550486 0.29225023 -9.3354678 -13.60824 -388.94044 0 186600 -388.94052 -388.94052 -9.3886232 -2.4148135 -16.418018 -9.3330374 -388.94052 0 186700 -388.94059 -388.94059 -7.6430011 -1.2006296 -8.1343866 -13.593987 -388.94059 0 186800 -388.9406 -388.9406 0.87505869 0.13927912 1.4297712 1.0561258 -388.9406 0 186900 -388.9406 -388.9406 0.072508656 0.069627428 0.0298036 0.11809494 -388.9406 0 187000 -388.9406 -388.9406 0.05929739 0.086903977 0.040716944 0.050271249 -388.9406 0 187100 -388.9406 -388.9406 0.00022491484 0.00026532756 -9.4946074e-05 0.00050436303 -388.9406 0 187200 -388.9406 -388.9406 2.2916944e-06 1.9460791e-06 2.9490305e-06 1.9799735e-06 -388.9406 0 187300 -388.9406 -388.9406 1.4301692e-09 -3.9615844e-08 -3.7376167e-10 4.4280113e-08 -388.9406 0 187392 -388.9406 -388.9406 3.0344388e-09 4.2507993e-09 -1.5859951e-10 5.0111166e-09 -388.9406 0 Loop time of 0.917297 on 1 procs for 1098 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.927639892 -388.940596175 -388.940596175 Force two-norm initial, final = 1.25148 8.16588e-12 Force max component initial, final = 1.12751 5.96414e-12 Final line search alpha, max atom move = 1 5.96414e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65948 | 0.65948 | 0.65948 | 0.0 | 71.89 Neigh | 0.11746 | 0.11746 | 0.11746 | 0.0 | 12.80 Comm | 0.034416 | 0.034416 | 0.034416 | 0.0 | 3.75 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.03 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.13 Other | | 0.1045 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 323 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187392 -389.05542 -389.05542 -483.17637 -307.62077 -148.08944 -993.8189 -389.05542 0 187400 -389.06371 -389.06371 113.96498 102.30669 106.61845 132.96979 -389.06371 0 187500 -389.06807 -389.06807 1.7546891 -2.7900966 5.7285718 2.3255922 -389.06807 0 187600 -389.06814 -389.06814 -2.1502653 -2.8991172 -2.9176666 -0.63401196 -389.06814 0 187700 -389.06814 -389.06814 -2.0690881 -1.3295513 -0.59241711 -4.285296 -389.06814 0 187800 -389.06815 -389.06815 0.95166039 -0.21983965 0.73650274 2.3383181 -389.06815 0 187900 -389.06815 -389.06815 -0.02462531 -0.0093378213 -0.016560137 -0.047977971 -389.06815 0 188000 -389.06815 -389.06815 -0.0020835194 0.00027288459 0.0038359788 -0.010359421 -389.06815 0 188100 -389.06815 -389.06815 -0.0007486117 0.00048139024 -0.0037123621 0.0009851368 -389.06815 0 188200 -389.06815 -389.06815 -4.3169938e-07 7.218205e-06 -7.0569701e-06 -1.456333e-06 -389.06815 0 188300 -389.06815 -389.06815 -7.8545068e-10 -1.37492e-07 -3.6582315e-08 1.7171796e-07 -389.06815 0 188400 -389.06815 -389.06815 -2.8298356e-09 -8.6472874e-09 -4.7969914e-09 4.954772e-09 -389.06815 0 188434 -389.06815 -389.06815 -2.3891468e-09 -2.7727304e-09 -1.2513926e-09 -3.1433175e-09 -389.06815 0 Loop time of 0.770733 on 1 procs for 1042 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055416518 -389.068148085 -389.068148085 Force two-norm initial, final = 1.29231 9.25092e-12 Force max component initial, final = 1.18163 3.73791e-12 Final line search alpha, max atom move = 1 3.73791e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61399 | 0.61399 | 0.61399 | 0.0 | 79.66 Neigh | 0.040878 | 0.040878 | 0.040878 | 0.0 | 5.30 Comm | 0.026382 | 0.026382 | 0.026382 | 0.0 | 3.42 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.13 Other | | 0.08823 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 119 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188434 -389.18838 -389.18838 -422.93213 -230.61985 -113.3212 -924.85535 -389.18838 0 188500 -389.19835 -389.19835 10.066474 20.54553 -0.65726356 10.311154 -389.19835 0 188600 -389.19865 -389.19865 0.019596544 -0.4350627 0.031049032 0.4628033 -389.19865 0 188700 -389.19865 -389.19865 -0.43201408 -0.036645283 -0.45693897 -0.80245799 -389.19865 0 188800 -389.19865 -389.19865 1.5629202 1.7690466 1.4746033 1.4451109 -389.19865 0 188900 -389.19865 -389.19865 -0.1242048 -0.15081006 -0.10794223 -0.11386212 -389.19865 0 189000 -389.19865 -389.19865 -0.00014588123 -0.004029393 0.00075193933 0.00283981 -389.19865 0 189100 -389.19865 -389.19865 -7.5507771e-05 -5.401274e-05 0.00045664952 -0.00062916009 -389.19865 0 189200 -389.19865 -389.19865 1.2608901e-06 1.3326061e-06 1.2034989e-06 1.2465652e-06 -389.19865 0 189300 -389.19865 -389.19865 -6.983112e-09 1.430469e-08 -1.2641479e-08 -2.2612547e-08 -389.19865 0 189382 -389.19865 -389.19865 -2.139884e-09 -6.3884296e-09 8.2082784e-09 -8.2395007e-09 -389.19865 0 Loop time of 0.740807 on 1 procs for 948 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188384301 -389.198652961 -389.198652961 Force two-norm initial, final = 1.18388 1.96713e-11 Force max component initial, final = 1.09871 9.7903e-12 Final line search alpha, max atom move = 1 9.7903e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58462 | 0.58462 | 0.58462 | 0.0 | 78.92 Neigh | 0.033785 | 0.033785 | 0.033785 | 0.0 | 4.56 Comm | 0.025553 | 0.025553 | 0.025553 | 0.0 | 3.45 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.13 Other | | 0.09569 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 94 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189382 -389.31256 -389.31256 -316.62161 -99.962983 -74.024551 -775.87728 -389.31256 0 189400 -389.31887 -389.31887 -87.557411 -38.199527 -84.992801 -139.4799 -389.31887 0 189500 -389.31975 -389.31975 4.1584469 8.0923403 -0.31152899 4.6945295 -389.31975 0 189600 -389.31976 -389.31976 -2.227158 -3.6777499 -1.3452162 -1.6585077 -389.31976 0 189700 -389.31976 -389.31976 -0.14163324 0.063370917 -0.31963285 -0.16863778 -389.31976 0 189800 -389.31976 -389.31976 0.13145313 -0.22582806 0.43838517 0.18180227 -389.31976 0 189900 -389.31976 -389.31976 0.008221434 0.02028929 0.0058927304 -0.0015177181 -389.31976 0 190000 -389.31976 -389.31976 0.00018094256 0.00010214647 0.00019883344 0.00024184778 -389.31976 0 190100 -389.31976 -389.31976 1.2308496e-07 1.4496708e-07 1.324182e-07 9.1869602e-08 -389.31976 0 190200 -389.31976 -389.31976 -2.5509796e-08 -1.8927806e-08 -8.5893755e-08 2.8292173e-08 -389.31976 0 190300 -389.31976 -389.31976 4.3857191e-09 5.929851e-09 7.5966993e-09 -3.6939298e-10 -389.31976 0 190400 -389.31976 -389.31976 -7.8997866e-09 9.7692614e-10 -2.2948172e-08 -1.7281141e-09 -389.31976 0 190456 -389.31976 -389.31976 -5.3914297e-09 -4.7449111e-09 -6.3323174e-09 -5.0970606e-09 -389.31976 0 Loop time of 0.788798 on 1 procs for 1074 steps with 116 atoms 94.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312561273 -389.319763503 -389.319763503 Force two-norm initial, final = 0.9733 1.14768e-11 Force max component initial, final = 0.921134 7.51463e-12 Final line search alpha, max atom move = 1 7.51463e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64791 | 0.64791 | 0.64791 | 0.0 | 82.14 Neigh | 0.031671 | 0.031671 | 0.031671 | 0.0 | 4.02 Comm | 0.026255 | 0.026255 | 0.026255 | 0.0 | 3.33 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.14 Other | | 0.0817 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190456 -389.41537 -389.41537 -216.23804 4.5981447 -45.835851 -607.47643 -389.41537 0 190500 -389.41971 -389.41971 -10.296668 -10.990516 -11.95544 -7.944049 -389.41971 0 190600 -389.41995 -389.41995 -0.47664482 -0.56123714 -0.50376484 -0.36493248 -389.41995 0 190700 -389.41995 -389.41995 -0.031663706 0.026520632 -0.063721128 -0.05779062 -389.41995 0 190800 -389.41995 -389.41995 -0.48359612 -0.38914779 -0.57826026 -0.48338033 -389.41995 0 190900 -389.41995 -389.41995 -0.042589111 -0.015212314 -0.056985853 -0.055569166 -389.41995 0 191000 -389.41995 -389.41995 -1.6117378e-05 3.698732e-06 -3.0016982e-05 -2.2033883e-05 -389.41995 0 191100 -389.41995 -389.41995 -4.6559515e-05 -5.7993987e-05 -4.0270478e-05 -4.1414081e-05 -389.41995 0 191200 -389.41995 -389.41995 -2.0886018e-09 4.0785268e-07 -3.0480645e-07 -1.0931204e-07 -389.41995 0 191221 -389.41995 -389.41995 5.2884639e-08 3.4910595e-08 2.2061653e-08 1.0168167e-07 -389.41995 0 Loop time of 0.660017 on 1 procs for 765 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415368815 -389.419950452 -389.419950452 Force two-norm initial, final = 0.756664 4.22739e-10 Force max component initial, final = 0.720891 1.41833e-10 Final line search alpha, max atom move = 1 1.41833e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53969 | 0.53969 | 0.53969 | 0.0 | 81.77 Neigh | 0.021637 | 0.021637 | 0.021637 | 0.0 | 3.28 Comm | 0.028651 | 0.028651 | 0.028651 | 0.0 | 4.34 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.12 Other | | 0.06912 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191221 -389.48837 -389.48837 -127.05616 53.15402 -7.67571 -426.64678 -389.48837 0 191300 -389.49082 -389.49082 -13.384409 3.4036719 -24.795407 -18.761493 -389.49082 0 191400 -389.49083 -389.49083 -1.6112324 -2.050438 -0.064542558 -2.7187165 -389.49083 0 191500 -389.49083 -389.49083 -1.5516337 -2.2454796 -2.1437935 -0.265628 -389.49083 0 191600 -389.49083 -389.49083 -0.85549731 -0.53890875 -1.2638666 -0.76371656 -389.49083 0 191700 -389.49083 -389.49083 -0.0017873046 -0.00065581622 -0.0019830593 -0.0027230383 -389.49083 0 191800 -389.49083 -389.49083 -0.0011284308 -0.00075677123 -0.0018474966 -0.00078102444 -389.49083 0 191900 -389.49083 -389.49083 -1.2652695e-06 -1.5764326e-05 1.3513899e-05 -1.5453814e-06 -389.49083 0 192000 -389.49083 -389.49083 -1.8680966e-07 -2.1630758e-07 -1.5062888e-07 -1.9349253e-07 -389.49083 0 192100 -389.49083 -389.49083 -1.2343147e-08 -1.1027205e-08 -1.2612694e-08 -1.3389541e-08 -389.49083 0 192152 -389.49083 -389.49083 -1.0901837e-09 1.1468605e-09 1.9144404e-09 -6.3318519e-09 -389.49083 0 Loop time of 0.663789 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.488372093 -389.490829438 -389.490829438 Force two-norm initial, final = 0.535013 1.11077e-11 Force max component initial, final = 0.50616 7.51411e-12 Final line search alpha, max atom move = 1 7.51411e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5473 | 0.5473 | 0.5473 | 0.0 | 82.45 Neigh | 0.016035 | 0.016035 | 0.016035 | 0.0 | 2.42 Comm | 0.02319 | 0.02319 | 0.02319 | 0.0 | 3.49 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.15 Other | | 0.07607 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192152 -389.52912 -389.52912 -55.827101 32.613402 31.40072 -231.49542 -389.52912 0 192200 -389.52988 -389.52988 2.6643956 -2.1244236 2.3699473 7.7476632 -389.52988 0 192300 -389.52991 -389.52991 4.6687434 8.5110992 0.020960931 5.4741702 -389.52991 0 192400 -389.52991 -389.52991 1.7753801 0.13125792 4.1382526 1.0566297 -389.52991 0 192500 -389.52991 -389.52991 1.2916236 -0.19842957 1.7033744 2.3699259 -389.52991 0 192600 -389.52992 -389.52992 -0.047623421 -0.044648201 -0.054356023 -0.043866038 -389.52992 0 192700 -389.52992 -389.52992 -9.086926e-05 0.00044091764 -0.0024269298 0.0017134044 -389.52992 0 192800 -389.52992 -389.52992 -4.686438e-05 -3.7584552e-05 -8.6319542e-05 -1.6689046e-05 -389.52992 0 192900 -389.52992 -389.52992 -3.5776638e-06 -5.1091341e-06 -2.2775263e-06 -3.3463311e-06 -389.52992 0 193000 -389.52992 -389.52992 -2.2961389e-09 -1.7067188e-08 1.0540063e-08 -3.6129131e-10 -389.52992 0 193100 -389.52992 -389.52992 -4.1468909e-08 -7.1182374e-08 -1.67072e-08 -3.6517152e-08 -389.52992 0 193195 -389.52992 -389.52992 4.2298317e-09 5.8862177e-09 2.6097194e-09 4.1935579e-09 -389.52992 0 Loop time of 0.757924 on 1 procs for 1043 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.529118811 -389.529916129 -389.529916129 Force two-norm initial, final = 0.294591 1.07651e-11 Force max component initial, final = 0.274594 6.98066e-12 Final line search alpha, max atom move = 1 6.98066e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61136 | 0.61136 | 0.61136 | 0.0 | 80.66 Neigh | 0.034749 | 0.034749 | 0.034749 | 0.0 | 4.58 Comm | 0.026944 | 0.026944 | 0.026944 | 0.0 | 3.55 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.15 Other | | 0.08359 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193195 -389.53816 -389.53816 55.155027 46.708992 80.78137 37.974718 -389.53816 0 193200 -389.53819 -389.53819 -3.1214688 2.5745525 -1.8077505 -10.131208 -389.53819 0 193300 -389.5382 -389.5382 0.22559476 0.31406202 0.15307587 0.20964639 -389.5382 0 193400 -389.5382 -389.5382 -0.0010414873 -0.0014647837 -0.00071756568 -0.00094211248 -389.5382 0 193420 -389.5382 -389.5382 0.00034401281 0.00015629217 0.00050794551 0.00036780075 -389.5382 0 Loop time of 0.156611 on 1 procs for 225 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538162705 -389.538196501 -389.538196501 Force two-norm initial, final = 0.121083 1.46826e-06 Force max component initial, final = 0.0958143 6.02472e-07 Final line search alpha, max atom move = 1 6.02472e-07 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12904 | 0.12904 | 0.12904 | 0.0 | 82.39 Neigh | 0.0036268 | 0.0036268 | 0.0036268 | 0.0 | 2.32 Comm | 0.0053871 | 0.0053871 | 0.0053871 | 0.0 | 3.44 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.03 Modify | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.14 Other | | 0.01829 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 193420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193420 -389.52246 -389.52246 99.413676 -1.9309116 104.89408 195.27786 -389.52246 0 193500 -389.52301 -389.52301 -0.69568529 -1.2464989 3.1668657 -4.0074227 -389.52301 0 193600 -389.52301 -389.52301 0.28622026 0.31372386 0.21392591 0.331011 -389.52301 0 193700 -389.52301 -389.52301 0.069233748 0.048859251 0.070844203 0.087997791 -389.52301 0 193800 -389.52301 -389.52301 0.00027837069 0.00029979004 -0.00049926916 0.0010345912 -389.52301 0 193900 -389.52301 -389.52301 -3.1397875e-06 -4.7155514e-05 3.5494446e-05 2.2417046e-06 -389.52301 0 194000 -389.52301 -389.52301 1.3410245e-08 -1.1622579e-08 1.2376805e-08 3.9476509e-08 -389.52301 0 194100 -389.52301 -389.52301 -3.0197105e-08 -1.4244957e-08 -5.4054936e-08 -2.2291421e-08 -389.52301 0 194117 -389.52301 -389.52301 9.2218124e-09 9.4323705e-09 6.4516284e-09 1.1781438e-08 -389.52301 0 Loop time of 0.506849 on 1 procs for 697 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522458159 -389.523011441 -389.523011441 Force two-norm initial, final = 0.275082 2.71535e-11 Force max component initial, final = 0.231635 1.39744e-11 Final line search alpha, max atom move = 1 1.39744e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42021 | 0.42021 | 0.42021 | 0.0 | 82.91 Neigh | 0.011066 | 0.011066 | 0.011066 | 0.0 | 2.18 Comm | 0.017319 | 0.017319 | 0.017319 | 0.0 | 3.42 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.15 Other | | 0.05734 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 194117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194117 -389.4904 -389.4904 27.672179 -7.0150368 -74.521682 164.55326 -389.4904 0 194200 -389.49075 -389.49075 -2.1930906 -2.9811228 -2.3898932 -1.2082557 -389.49075 0 194300 -389.49075 -389.49075 -0.76936834 -0.36052565 -1.1314706 -0.81610879 -389.49075 0 194400 -389.49075 -389.49075 -1.0283751 -1.7566684 -0.89679488 -0.43166207 -389.49075 0 194500 -389.49075 -389.49075 -0.17385735 -0.21227389 -0.22655636 -0.082741792 -389.49075 0 194600 -389.49075 -389.49075 -0.023904992 -0.072621882 0.049000901 -0.048093996 -389.49075 0 194648 -389.49075 -389.49075 -0.0025383633 0.0031142383 0.0044314906 -0.015160819 -389.49075 0 Loop time of 0.377319 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490404505 -389.490753877 -389.490753877 Force two-norm initial, final = 0.223422 1.92127e-05 Force max component initial, final = 0.195213 1.79827e-05 Final line search alpha, max atom move = 1 1.79827e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31281 | 0.31281 | 0.31281 | 0.0 | 82.90 Neigh | 0.0090423 | 0.0090423 | 0.0090423 | 0.0 | 2.40 Comm | 0.012897 | 0.012897 | 0.012897 | 0.0 | 3.42 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.13 Other | | 0.04197 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194648 -389.4507 -389.4507 100.35005 -69.681629 92.317133 278.41466 -389.4507 0 194700 -389.45162 -389.45162 -5.0314559 -4.7562735 -2.5649012 -7.7731931 -389.45162 0 194800 -389.45165 -389.45165 -5.7755207 -5.9980804 -11.303961 -0.024521169 -389.45165 0 194900 -389.45166 -389.45166 -3.326328 -5.6653753 -4.8090548 0.49544597 -389.45166 0 195000 -389.45166 -389.45166 -0.74499938 -3.615521 -1.5357189 2.9162417 -389.45166 0 195100 -389.45167 -389.45167 -0.13305323 0.047831892 -0.19293166 -0.25405992 -389.45167 0 195200 -389.45167 -389.45167 -0.24795696 -0.060853406 -0.2646774 -0.41834008 -389.45167 0 195300 -389.45167 -389.45167 -0.092173633 0.094421496 -0.26890689 -0.10203551 -389.45167 0 195400 -389.45167 -389.45167 0.0030585432 -0.0073943608 0.011236298 0.0053336924 -389.45167 0 195500 -389.45167 -389.45167 1.7731101e-05 2.2276666e-05 1.5060272e-05 1.5856364e-05 -389.45167 0 195600 -389.45167 -389.45167 -2.0284827e-08 -3.0167402e-07 1.2864116e-07 1.1217838e-07 -389.45167 0 195663 -389.45167 -389.45167 -9.6195388e-10 1.8032772e-09 -3.8603269e-09 -8.2881197e-10 -389.45167 0 Loop time of 0.754699 on 1 procs for 1015 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450704214 -389.451667719 -389.451667719 Force two-norm initial, final = 0.373587 9.12168e-12 Force max component initial, final = 0.330299 4.58008e-12 Final line search alpha, max atom move = 1 4.58008e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60548 | 0.60548 | 0.60548 | 0.0 | 80.23 Neigh | 0.039405 | 0.039405 | 0.039405 | 0.0 | 5.22 Comm | 0.026885 | 0.026885 | 0.026885 | 0.0 | 3.56 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.14 Other | | 0.08173 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 104 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195663 -389.40381 -389.40381 58.382966 -135.24492 54.982695 255.41113 -389.40381 0 195700 -389.40454 -389.40454 -5.8760642 -4.5568187 -7.5721745 -5.4991993 -389.40454 0 195800 -389.40458 -389.40458 -1.000716 -1.4311731 -1.5060074 -0.064967616 -389.40458 0 195900 -389.40458 -389.40458 -1.0696948 0.1105399 -1.5954507 -1.7241737 -389.40458 0 196000 -389.40458 -389.40458 -0.39893882 -0.19503078 -0.26074213 -0.74104356 -389.40458 0 196100 -389.40458 -389.40458 0.077456871 0.056900974 0.10772971 0.067739926 -389.40458 0 196200 -389.40458 -389.40458 0.00021608981 -0.031988088 0.024438073 0.0081982842 -389.40458 0 196300 -389.40458 -389.40458 0.0015331518 -0.00080298668 0.0072160079 -0.0018135659 -389.40458 0 196400 -389.40458 -389.40458 0.0060965448 0.0032293001 0.0047265746 0.01033376 -389.40458 0 196500 -389.40458 -389.40458 5.0124387e-07 3.4973949e-08 -8.0351119e-08 1.5491088e-06 -389.40458 0 196593 -389.40458 -389.40458 8.6121437e-10 2.5765672e-10 6.8313533e-10 1.6428511e-09 -389.40458 0 Loop time of 0.620462 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40380947 -389.404584735 -389.404584735 Force two-norm initial, final = 0.361942 3.61278e-12 Force max component initial, final = 0.303044 1.94884e-12 Final line search alpha, max atom move = 1 1.94884e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51653 | 0.51653 | 0.51653 | 0.0 | 83.25 Neigh | 0.013183 | 0.013183 | 0.013183 | 0.0 | 2.12 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 3.45 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.03 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.14 Other | | 0.06825 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 196593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196593 -389.35549 -389.35549 39.777565 -141.5153 26.040211 234.80778 -389.35549 0 196600 -389.35594 -389.35594 -4.1609886 -7.3932922 -12.191817 7.1021437 -389.35594 0 196700 -389.3561 -389.3561 -0.31634569 -0.50402777 0.44506819 -0.89007749 -389.3561 0 196800 -389.3561 -389.3561 -0.033091249 -0.026891598 -0.046368014 -0.026014134 -389.3561 0 196900 -389.3561 -389.3561 -9.9691203e-05 -0.0018718355 0.00074872114 0.00082404072 -389.3561 0 197000 -389.3561 -389.3561 0.00016570959 0.00016994372 0.00016434164 0.00016284343 -389.3561 0 197100 -389.3561 -389.3561 3.8733649e-09 -3.3320735e-09 1.0247589e-08 4.7045795e-09 -389.3561 0 197181 -389.3561 -389.3561 -8.0867944e-10 -1.0037312e-09 3.2655366e-10 -1.7488608e-09 -389.3561 0 Loop time of 0.370322 on 1 procs for 588 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355485261 -389.356100954 -389.356100954 Force two-norm initial, final = 0.337452 3.30568e-12 Force max component initial, final = 0.278616 2.0747e-12 Final line search alpha, max atom move = 1 2.0747e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30634 | 0.30634 | 0.30634 | 0.0 | 82.72 Neigh | 0.011992 | 0.011992 | 0.011992 | 0.0 | 3.24 Comm | 0.012424 | 0.012424 | 0.012424 | 0.0 | 3.35 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.15 Other | | 0.03892 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 197181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197181 -389.31043 -389.31043 69.042566 -59.658755 20.110565 246.67589 -389.31043 0 197200 -389.31097 -389.31097 -21.490959 -34.252919 -5.0704333 -25.149524 -389.31097 0 197300 -389.31103 -389.31103 -0.27067332 -0.28657354 -0.61698212 0.091535711 -389.31103 0 197400 -389.31104 -389.31104 -0.11983607 -0.13405996 0.025125553 -0.25057381 -389.31104 0 197500 -389.31104 -389.31104 -0.29200232 -0.50864609 -0.23575824 -0.13160264 -389.31104 0 197600 -389.31104 -389.31104 -0.017727638 -0.017806676 -0.017655526 -0.017720711 -389.31104 0 197700 -389.31104 -389.31104 7.1783413e-05 0.00063831824 -0.00024909671 -0.00017387128 -389.31104 0 197800 -389.31104 -389.31104 7.3415388e-07 -5.1367371e-06 2.3289455e-07 7.1063042e-06 -389.31104 0 197900 -389.31104 -389.31104 -7.2369681e-09 -9.1859896e-09 -9.3344666e-09 -3.1904481e-09 -389.31104 0 198000 -389.31104 -389.31104 -7.8392402e-09 4.2653605e-09 -3.2527315e-09 -2.4530349e-08 -389.31104 0 198100 -389.31104 -389.31104 4.6369443e-09 -8.1028855e-10 1.3004775e-08 1.7163468e-09 -389.31104 0 198123 -389.31104 -389.31104 -2.8298797e-09 -1.3868187e-09 -2.0557126e-09 -5.0471079e-09 -389.31104 0 Loop time of 0.593149 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310425855 -389.311035748 -389.311035748 Force two-norm initial, final = 0.313268 7.13979e-12 Force max component initial, final = 0.292711 5.98804e-12 Final line search alpha, max atom move = 1 5.98804e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49445 | 0.49445 | 0.49445 | 0.0 | 83.36 Neigh | 0.014605 | 0.014605 | 0.014605 | 0.0 | 2.46 Comm | 0.02006 | 0.02006 | 0.02006 | 0.0 | 3.38 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.03 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.15 Other | | 0.06296 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198123 -389.27186 -389.27186 83.564701 -2.6383672 12.252817 241.07965 -389.27186 0 198200 -389.27238 -389.27238 0.25311732 -3.5860052 2.6964844 1.6488727 -389.27238 0 198300 -389.27238 -389.27238 -0.3295166 -0.45467523 -0.51750243 -0.016372155 -389.27238 0 198400 -389.27238 -389.27238 0.25914969 0.089539691 0.19888508 0.48902429 -389.27238 0 198500 -389.27238 -389.27238 5.7627952e-05 -0.0080245245 -0.0014497559 0.0096471642 -389.27238 0 198520 -389.27238 -389.27238 -0.00020658357 -0.00031479817 -0.0025116022 0.0022066496 -389.27238 0 Loop time of 0.252775 on 1 procs for 397 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.271858595 -389.272381 -389.272381 Force two-norm initial, final = 0.29564 7.27111e-06 Force max component initial, final = 0.286095 2.98125e-06 Final line search alpha, max atom move = 1 2.98125e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20462 | 0.20462 | 0.20462 | 0.0 | 80.95 Neigh | 0.01305 | 0.01305 | 0.01305 | 0.0 | 5.16 Comm | 0.0087914 | 0.0087914 | 0.0087914 | 0.0 | 3.48 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.14 Other | | 0.02587 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 198520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198520 -389.24194 -389.24194 105.88985 54.076192 23.0469 240.54645 -389.24194 0 198600 -389.2424 -389.2424 -3.4055371 1.7989114 -7.7393296 -4.2761932 -389.2424 0 198700 -389.2424 -389.2424 -0.85674 -0.43417402 -0.39568623 -1.7403598 -389.2424 0 198800 -389.2424 -389.2424 -0.64744718 -1.1282891 -0.74710791 -0.066944526 -389.2424 0 198900 -389.2424 -389.2424 -0.065376554 0.069258432 -0.22647024 -0.038917851 -389.2424 0 199000 -389.2424 -389.2424 -0.040726055 -0.18019934 0.088490255 -0.030469076 -389.2424 0 199100 -389.2424 -389.2424 -0.0011289209 -0.0022808113 -0.00021106599 -0.00089488545 -389.2424 0 199200 -389.2424 -389.2424 -0.00044355279 -0.00040293274 -0.00053213935 -0.00039558629 -389.2424 0 199300 -389.2424 -389.2424 1.2266945e-07 -7.4896245e-06 -2.3536784e-06 1.0211311e-05 -389.2424 0 199400 -389.2424 -389.2424 -2.5041771e-07 -4.1632616e-07 -2.088021e-07 -1.2612487e-07 -389.2424 0 199450 -389.2424 -389.2424 -1.7938549e-09 -1.7285257e-09 -9.1936988e-10 -2.7336693e-09 -389.2424 0 Loop time of 0.567492 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241939006 -389.242404301 -389.242404301 Force two-norm initial, final = 0.300605 1.12052e-11 Force max component initial, final = 0.285494 3.24423e-12 Final line search alpha, max atom move = 1 3.24423e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47306 | 0.47306 | 0.47306 | 0.0 | 83.36 Neigh | 0.014786 | 0.014786 | 0.014786 | 0.0 | 2.61 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 3.37 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.14 Other | | 0.05959 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 199450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199450 -389.22151 -389.22151 105.74274 59.219216 29.76759 228.24142 -389.22151 0 199500 -389.22186 -389.22186 -0.70389437 -1.122143 0.66698159 -1.6565217 -389.22186 0 199600 -389.22188 -389.22188 -0.049544726 0.56351593 0.3192949 -1.031445 -389.22188 0 199700 -389.22188 -389.22188 -0.00061277537 0.0085474776 -0.0012948143 -0.0090909894 -389.22188 0 199800 -389.22188 -389.22188 -2.2183078e-05 -9.7881798e-05 2.9133346e-06 2.8419231e-05 -389.22188 0 199900 -389.22188 -389.22188 3.2271986e-09 2.6937548e-07 -4.5949283e-08 -2.137446e-07 -389.22188 0 199933 -389.22188 -389.22188 1.9033041e-08 1.6117329e-08 2.364265e-08 1.7339145e-08 -389.22188 0 Loop time of 0.310465 on 1 procs for 483 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.221514725 -389.221876298 -389.221876298 Force two-norm initial, final = 0.286336 4.44552e-11 Force max component initial, final = 0.27093 2.80719e-11 Final line search alpha, max atom move = 1 2.80719e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25063 | 0.25063 | 0.25063 | 0.0 | 80.73 Neigh | 0.016896 | 0.016896 | 0.016896 | 0.0 | 5.44 Comm | 0.010828 | 0.010828 | 0.010828 | 0.0 | 3.49 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.13 Other | | 0.0316 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199933 -389.20855 -389.20855 72.996796 20.576562 9.1577712 189.25606 -389.20855 0 200000 -389.20875 -389.20875 -4.7228337 -2.799941 -6.4500545 -4.9185056 -389.20875 0 200100 -389.20876 -389.20876 -2.0164858 -1.8734859 -2.9329821 -1.2429894 -389.20876 0 200200 -389.20876 -389.20876 -1.3142073 -0.5697579 -1.1206535 -2.2522106 -389.20876 0 200300 -389.20876 -389.20876 4.8782913 4.8421084 5.9168217 3.8759439 -389.20876 0 200400 -389.20876 -389.20876 0.33148972 -0.13625102 0.43593397 0.6947862 -389.20876 0 200500 -389.20876 -389.20876 0.33354671 -0.13643378 0.44133406 0.69573985 -389.20876 0 200600 -389.20876 -389.20876 0.18387324 -0.025218788 0.22843336 0.34840514 -389.20876 0 200700 -389.20876 -389.20876 0.0063277803 0.0051074491 0.008613399 0.0052624927 -389.20876 0 200800 -389.20876 -389.20876 3.8065917e-05 9.4045613e-06 4.6594231e-05 5.819896e-05 -389.20876 0 200867 -389.20876 -389.20876 -1.2008823e-05 -4.8411063e-06 -1.6924611e-05 -1.4260753e-05 -389.20876 0 Loop time of 0.594052 on 1 procs for 934 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208552766 -389.208764221 -389.208764221 Force two-norm initial, final = 0.227993 3.15869e-08 Force max component initial, final = 0.224687 2.00972e-08 Final line search alpha, max atom move = 1 2.00972e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4921 | 0.4921 | 0.4921 | 0.0 | 82.84 Neigh | 0.018238 | 0.018238 | 0.018238 | 0.0 | 3.07 Comm | 0.020267 | 0.020267 | 0.020267 | 0.0 | 3.41 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.14 Other | | 0.06244 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200867 -389.2029 -389.2029 31.363574 -34.34416 -17.35315 145.78803 -389.2029 0 200900 -389.20301 -389.20301 3.9318249 -0.65942038 8.5536231 3.9012719 -389.20301 0 201000 -389.20303 -389.20303 -1.5778031 -0.1898236 -4.6718942 0.1283084 -389.20303 0 201100 -389.20303 -389.20303 -0.39277159 -0.48166508 -0.33988435 -0.35676534 -389.20303 0 201200 -389.20303 -389.20303 -1.0343442 -0.95546272 -0.37854099 -1.7690289 -389.20303 0 201300 -389.20303 -389.20303 -0.00049870423 -0.0020810877 0.0018541975 -0.0012692225 -389.20303 0 201396 -389.20303 -389.20303 -0.00034803411 -0.00043849453 -0.00035737132 -0.00024823648 -389.20303 0 Loop time of 0.347051 on 1 procs for 529 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202902774 -389.203029975 -389.203029975 Force two-norm initial, final = 0.179995 7.96108e-07 Force max component initial, final = 0.1731 5.20711e-07 Final line search alpha, max atom move = 1 5.20711e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28431 | 0.28431 | 0.28431 | 0.0 | 81.92 Neigh | 0.013888 | 0.013888 | 0.013888 | 0.0 | 4.00 Comm | 0.011914 | 0.011914 | 0.011914 | 0.0 | 3.43 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.14 Other | | 0.03636 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 201396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201396 -389.20574 -389.20574 17.807156 -52.778512 -19.443877 125.64386 -389.20574 0 201400 -389.20577 -389.20577 -75.163431 -115.16624 -100.13503 -10.189021 -389.20577 0 201500 -389.20587 -389.20587 -0.76062911 -1.0159515 -1.3345489 0.068613011 -389.20587 0 201600 -389.20587 -389.20587 -0.11304439 -0.14465838 0.046199428 -0.24067421 -389.20587 0 201700 -389.20587 -389.20587 -0.16231797 -0.17785592 -0.13969586 -0.16940212 -389.20587 0 201800 -389.20587 -389.20587 -0.0010443922 -0.0077271987 0.015631521 -0.011037499 -389.20587 0 201900 -389.20587 -389.20587 -0.00063138733 -0.000709872 -0.00071025741 -0.00047403259 -389.20587 0 202000 -389.20587 -389.20587 -1.0385193e-06 -2.8498456e-07 -8.3116188e-07 -1.9994114e-06 -389.20587 0 202100 -389.20587 -389.20587 3.5630919e-09 -1.0475957e-08 1.2478022e-07 -1.0361498e-07 -389.20587 0 202200 -389.20587 -389.20587 2.0225772e-09 9.1008553e-10 3.2271971e-09 1.9304491e-09 -389.20587 0 202299 -389.20587 -389.20587 -1.3864833e-09 -1.664089e-09 -1.6313335e-09 -8.640273e-10 -389.20587 0 Loop time of 0.543237 on 1 procs for 903 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.205736304 -389.205866658 -389.205866658 Force two-norm initial, final = 0.166035 3.91136e-12 Force max component initial, final = 0.149191 1.97624e-12 Final line search alpha, max atom move = 1 1.97624e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45547 | 0.45547 | 0.45547 | 0.0 | 83.84 Neigh | 0.011389 | 0.011389 | 0.011389 | 0.0 | 2.10 Comm | 0.018223 | 0.018223 | 0.018223 | 0.0 | 3.35 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.14 Other | | 0.05724 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 202299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202299 -389.21898 -389.21898 20.648829 -36.233754 -4.2344387 102.41468 -389.21898 0 202300 -389.21899 -389.21899 -41.881376 -46.937822 -44.350459 -34.355847 -389.21899 0 202400 -389.21912 -389.21912 -0.39599731 -0.66520892 -1.0627543 0.53997133 -389.21912 0 202500 -389.21912 -389.21912 -0.62291737 -0.30936163 -0.8189651 -0.74042537 -389.21912 0 202600 -389.21912 -389.21912 -0.2558643 -0.32484623 -0.037247018 -0.40549964 -389.21912 0 202700 -389.21912 -389.21912 -0.017873266 -0.08667595 -0.056052139 0.08910829 -389.21912 0 202800 -389.21912 -389.21912 -0.039809545 -0.042407059 -0.041593574 -0.035428 -389.21912 0 202900 -389.21912 -389.21912 -5.912781e-05 -3.2582384e-06 0.0007684743 -0.00094259949 -389.21912 0 203000 -389.21912 -389.21912 -3.2104429e-06 -7.2190407e-06 -0.00014674676 0.00014433447 -389.21912 0 203100 -389.21912 -389.21912 -1.6533167e-07 -1.9244564e-07 -1.766395e-07 -1.2690988e-07 -389.21912 0 203200 -389.21912 -389.21912 -5.4458568e-09 -1.1982715e-09 -9.1022473e-09 -6.0370516e-09 -389.21912 0 203207 -389.21912 -389.21912 8.8759959e-09 7.6163676e-09 8.1720282e-09 1.0839592e-08 -389.21912 0 Loop time of 0.559096 on 1 procs for 908 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2189816 -389.219124066 -389.219124066 Force two-norm initial, final = 0.135105 2.25824e-11 Force max component initial, final = 0.121613 1.287e-11 Final line search alpha, max atom move = 1 1.287e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47165 | 0.47165 | 0.47165 | 0.0 | 84.36 Neigh | 0.0087717 | 0.0087717 | 0.0087717 | 0.0 | 1.57 Comm | 0.018481 | 0.018481 | 0.018481 | 0.0 | 3.31 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.14 Other | | 0.05926 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 203207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203207 -389.2412 -389.2412 43.250384 22.368472 9.4685505 97.914129 -389.2412 0 203300 -389.24135 -389.24135 -0.99336394 -1.0228533 -1.0857242 -0.87151428 -389.24135 0 203400 -389.24135 -389.24135 0.001824115 0.0018407759 0.0001632122 0.0034683571 -389.24135 0 203500 -389.24135 -389.24135 -0.00011975777 0.00035375292 -0.00039922815 -0.00031379808 -389.24135 0 203557 -389.24135 -389.24135 5.8395111e-05 -9.1115792e-05 1.7169622e-05 0.0002491315 -389.24135 0 Loop time of 0.22242 on 1 procs for 350 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241201633 -389.241354418 -389.241354418 Force two-norm initial, final = 0.127556 3.18725e-07 Force max component initial, final = 0.116274 2.95828e-07 Final line search alpha, max atom move = 1 2.95828e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18423 | 0.18423 | 0.18423 | 0.0 | 82.83 Neigh | 0.0071049 | 0.0071049 | 0.0071049 | 0.0 | 3.19 Comm | 0.0075026 | 0.0075026 | 0.0075026 | 0.0 | 3.37 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.13 Other | | 0.02324 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 203557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203557 -389.27053 -389.27053 60.850699 83.109615 10.431922 89.01056 -389.27053 0 203600 -389.27068 -389.27068 0.69835782 0.63798171 1.2146304 0.24246133 -389.27068 0 203700 -389.27068 -389.27068 0.63386537 0.081483173 1.9738842 -0.15377131 -389.27068 0 203800 -389.27068 -389.27068 1.7415563 2.5297438 0.68887519 2.0060498 -389.27068 0 203900 -389.27068 -389.27068 0.21630048 0.99648089 -0.058604308 -0.28897515 -389.27068 0 204000 -389.27068 -389.27068 0.0024011952 0.0025904906 -0.00061802052 0.0052311154 -389.27068 0 204100 -389.27068 -389.27068 2.034548e-05 0.00020366349 -0.00010487352 -3.7753525e-05 -389.27068 0 204200 -389.27068 -389.27068 -9.0127197e-06 -1.8586073e-05 2.2750727e-06 -1.0727158e-05 -389.27068 0 204300 -389.27068 -389.27068 -1.0801525e-08 -1.5486197e-08 -2.3576634e-08 6.6582551e-09 -389.27068 0 204400 -389.27068 -389.27068 -2.0738248e-08 -1.5438562e-08 -2.1214333e-08 -2.5561851e-08 -389.27068 0 204425 -389.27068 -389.27068 -7.1403714e-10 1.8016294e-09 -4.44679e-09 5.0304918e-10 -389.27068 0 Loop time of 0.525936 on 1 procs for 868 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.270532672 -389.270683541 -389.270683541 Force two-norm initial, final = 0.151782 6.08971e-12 Force max component initial, final = 0.105708 5.28176e-12 Final line search alpha, max atom move = 1 5.28176e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44497 | 0.44497 | 0.44497 | 0.0 | 84.60 Neigh | 0.0063932 | 0.0063932 | 0.0063932 | 0.0 | 1.22 Comm | 0.017445 | 0.017445 | 0.017445 | 0.0 | 3.32 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.15 Other | | 0.0562 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 204425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204425 -389.30396 -389.30396 35.393801 86.703927 7.5558331 11.921643 -389.30396 0 204500 -389.30411 -389.30411 0.029218989 0.030930183 0.035136255 0.021590531 -389.30411 0 204600 -389.30411 -389.30411 0.0046913692 0.011896104 0.021806291 -0.019628287 -389.30411 0 204700 -389.30411 -389.30411 0.00012765606 0.0013264445 -0.00014397282 -0.00079950345 -389.30411 0 204800 -389.30411 -389.30411 0.0001359748 0.00015973643 0.00011658247 0.00013160551 -389.30411 0 204900 -389.30411 -389.30411 1.918783e-07 7.970127e-08 1.1813926e-07 3.7779438e-07 -389.30411 0 204956 -389.30411 -389.30411 -1.0322016e-08 -3.5399255e-08 3.8335945e-09 5.9961182e-10 -389.30411 0 Loop time of 0.315484 on 1 procs for 531 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303956985 -389.304114642 -389.304114642 Force two-norm initial, final = 0.11548 4.31268e-11 Force max component initial, final = 0.102979 4.20424e-11 Final line search alpha, max atom move = 1 4.20424e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26892 | 0.26892 | 0.26892 | 0.0 | 85.24 Neigh | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.60 Comm | 0.010349 | 0.010349 | 0.010349 | 0.0 | 3.28 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.13 Other | | 0.03382 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204956 -389.3357 -389.3357 -7.9911695 41.233298 -2.1896738 -63.017133 -389.3357 0 205000 -389.33595 -389.33595 -1.0464204 -0.90027471 0.97873859 -3.217725 -389.33595 0 205100 -389.33596 -389.33596 -0.84924081 -1.960018 -1.6686832 1.0809788 -389.33596 0 205200 -389.33596 -389.33596 -0.10222809 0.44121022 -0.49973557 -0.2481589 -389.33596 0 205300 -389.33596 -389.33596 0.32503743 0.17259572 0.50075714 0.30175944 -389.33596 0 205400 -389.33596 -389.33596 0.0068250866 0.014833201 0.00082337305 0.0048186863 -389.33596 0 205500 -389.33596 -389.33596 6.5243397e-06 -3.6229841e-05 1.9723403e-05 3.6079457e-05 -389.33596 0 205600 -389.33596 -389.33596 3.2146587e-05 2.5929021e-05 3.5898296e-05 3.4612445e-05 -389.33596 0 205700 -389.33596 -389.33596 1.5097625e-08 1.3783071e-06 -1.1732476e-06 -1.5976664e-07 -389.33596 0 205800 -389.33596 -389.33596 -1.5547505e-09 -4.744108e-09 -3.2551724e-09 3.335029e-09 -389.33596 0 205900 -389.33596 -389.33596 -4.2159592e-10 -1.8631248e-10 2.7399753e-11 -1.1058751e-09 -389.33596 0 205913 -389.33596 -389.33596 7.7027336e-10 7.8028391e-10 7.7816466e-10 7.523715e-10 -389.33596 0 Loop time of 0.626076 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335703329 -389.33596121 -389.33596121 Force two-norm initial, final = 0.106006 2.00718e-12 Force max component initial, final = 0.0748492 9.26706e-13 Final line search alpha, max atom move = 1 9.26706e-13 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52437 | 0.52437 | 0.52437 | 0.0 | 83.76 Neigh | 0.011714 | 0.011714 | 0.011714 | 0.0 | 1.87 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.36 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.03 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.14 Other | | 0.06792 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 205913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205913 -389.35993 -389.35993 -57.759414 -28.210278 -16.837831 -128.23013 -389.35993 0 206000 -389.36032 -389.36032 2.6953412 5.0177309 7.1253572 -4.0570645 -389.36032 0 206100 -389.36033 -389.36033 2.719802 2.7643214 3.9666985 1.4283861 -389.36033 0 206200 -389.36033 -389.36033 1.7493206 3.0669475 2.1836147 -0.0026005349 -389.36033 0 206300 -389.36034 -389.36034 -0.036220452 -0.0935488 0.25316201 -0.26827456 -389.36034 0 206400 -389.36034 -389.36034 0.040491609 0.063075912 0.064115834 -0.0057169176 -389.36034 0 206500 -389.36034 -389.36034 2.7942444e-05 3.8640034e-05 -0.00010687316 0.00015206046 -389.36034 0 206600 -389.36034 -389.36034 -4.2774975e-06 -0.00032601835 0.00021420657 9.8979289e-05 -389.36034 0 206700 -389.36034 -389.36034 -7.5146724e-08 -7.5720268e-08 -7.7810635e-08 -7.1909268e-08 -389.36034 0 206800 -389.36034 -389.36034 -3.6505397e-08 -5.3149131e-08 -3.0533248e-08 -2.5833812e-08 -389.36034 0 206867 -389.36034 -389.36034 -3.9871465e-09 -6.8228069e-09 -1.5913634e-10 -4.9794961e-09 -389.36034 0 Loop time of 0.60167 on 1 procs for 954 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359930038 -389.360340084 -389.360340084 Force two-norm initial, final = 0.168359 1.00665e-11 Force max component initial, final = 0.152302 8.10243e-12 Final line search alpha, max atom move = 1 8.10243e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50433 | 0.50433 | 0.50433 | 0.0 | 83.82 Neigh | 0.013376 | 0.013376 | 0.013376 | 0.0 | 2.22 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 3.31 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.14 Other | | 0.06305 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 206867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206867 -389.3718 -389.3718 -116.30933 -100.08201 -26.277489 -222.56849 -389.3718 0 206900 -389.3724 -389.3724 7.3346038 8.0930098 1.2728367 12.637965 -389.3724 0 207000 -389.37248 -389.37248 0.24243067 0.55011696 -0.13522904 0.31240409 -389.37248 0 207100 -389.37248 -389.37248 0.3170189 -0.13715546 0.69805555 0.39015661 -389.37248 0 207200 -389.37248 -389.37248 0.10253952 0.14046252 0.043544727 0.12361131 -389.37248 0 207300 -389.37248 -389.37248 -0.048699301 -0.043714718 -0.047670356 -0.054712829 -389.37248 0 207400 -389.37248 -389.37248 -0.0079055802 0.014437419 -0.082933977 0.044779818 -389.37248 0 207500 -389.37248 -389.37248 -0.011500291 -0.010394163 -0.010232517 -0.013874193 -389.37248 0 207545 -389.37248 -389.37248 0.00062853987 0.003421645 0.0026273159 -0.0041633413 -389.37248 0 Loop time of 0.449404 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371799242 -389.372480717 -389.372480717 Force two-norm initial, final = 0.297112 9.759e-06 Force max component initial, final = 0.264319 4.94476e-06 Final line search alpha, max atom move = 1 4.94476e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36883 | 0.36883 | 0.36883 | 0.0 | 82.07 Neigh | 0.017601 | 0.017601 | 0.017601 | 0.0 | 3.92 Comm | 0.01536 | 0.01536 | 0.01536 | 0.0 | 3.42 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.13 Other | | 0.04689 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207545 -389.36825 -389.36825 -102.05867 -103.85455 -11.221523 -191.09995 -389.36825 0 207600 -389.36854 -389.36854 17.567674 19.075166 37.178727 -3.5508702 -389.36854 0 207700 -389.36858 -389.36858 0.49131122 1.3671989 0.7936797 -0.68694494 -389.36858 0 207800 -389.36858 -389.36858 1.1662384 0.96189102 2.9953916 -0.45856759 -389.36858 0 207900 -389.36858 -389.36858 0.041033833 -0.058350847 0.36479429 -0.18334195 -389.36858 0 208000 -389.36858 -389.36858 0.56224513 0.23635158 0.54171302 0.90867079 -389.36858 0 208100 -389.36858 -389.36858 0.10354379 0.2184674 0.036620314 0.055543667 -389.36858 0 208143 -389.36858 -389.36858 -0.062227312 -0.067982932 -0.08454474 -0.034154265 -389.36858 0 Loop time of 0.399335 on 1 procs for 598 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368252552 -389.368582338 -389.368582338 Force two-norm initial, final = 0.260228 0.000159523 Force max component initial, final = 0.226893 0.000100352 Final line search alpha, max atom move = 1 0.000100352 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32079 | 0.32079 | 0.32079 | 0.0 | 80.33 Neigh | 0.023464 | 0.023464 | 0.023464 | 0.0 | 5.88 Comm | 0.013773 | 0.013773 | 0.013773 | 0.0 | 3.45 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.12 Other | | 0.04069 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208143 -389.34234 -389.34234 -3.5474754 -61.884432 10.670279 40.571727 -389.34234 0 208200 -389.34266 -389.34266 3.6142174 3.8414645 3.181551 3.8196367 -389.34266 0 208300 -389.34266 -389.34266 -0.072744072 0.17856536 -0.11176051 -0.28503707 -389.34266 0 208400 -389.34266 -389.34266 -0.015798984 -0.047592859 -0.011934253 0.012130159 -389.34266 0 208500 -389.34266 -389.34266 0.010298288 0.0054691728 0.0062987499 0.019126942 -389.34266 0 208600 -389.34266 -389.34266 -9.3379122e-07 6.9485035e-05 -4.8850044e-05 -2.3436365e-05 -389.34266 0 208700 -389.34266 -389.34266 8.2908519e-09 3.9424679e-08 -5.4025625e-09 -9.1495611e-09 -389.34266 0 208800 -389.34266 -389.34266 6.0875466e-09 1.3214219e-08 -5.2468538e-09 1.0295275e-08 -389.34266 0 208846 -389.34266 -389.34266 1.0571972e-09 1.8996763e-09 7.4715394e-11 1.1971999e-09 -389.34266 0 Loop time of 0.424492 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342344839 -389.342659355 -389.342659355 Force two-norm initial, final = 0.111708 2.82766e-12 Force max component initial, final = 0.0734609 2.25534e-12 Final line search alpha, max atom move = 1 2.25534e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36159 | 0.36159 | 0.36159 | 0.0 | 85.18 Neigh | 0.0033011 | 0.0033011 | 0.0033011 | 0.0 | 0.78 Comm | 0.014145 | 0.014145 | 0.014145 | 0.0 | 3.33 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.13 Other | | 0.04477 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 208846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208846 -389.28826 -389.28826 78.58225 -38.536329 42.238681 232.0444 -389.28826 0 208900 -389.2898 -389.2898 1.8554492 12.860692 -15.468717 8.1743726 -389.2898 0 209000 -389.28982 -389.28982 1.2518706 1.6560357 0.38101124 1.7185647 -389.28982 0 209100 -389.28982 -389.28982 0.0011001391 -0.0014695308 0.0056960773 -0.00092612902 -389.28982 0 209200 -389.28982 -389.28982 1.9281943e-07 3.4048428e-06 -7.7324277e-06 4.9060432e-06 -389.28982 0 209300 -389.28982 -389.28982 2.9832743e-09 -7.7507508e-09 8.0953121e-09 8.6052617e-09 -389.28982 0 209400 -389.28982 -389.28982 3.3158979e-09 5.5387346e-09 1.2206154e-09 3.1883438e-09 -389.28982 0 209402 -389.28982 -389.28982 6.2972844e-10 -7.861901e-11 1.1916378e-09 7.7616657e-10 -389.28982 0 Loop time of 0.354944 on 1 procs for 556 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288259424 -389.289819135 -389.289819135 Force two-norm initial, final = 0.319059 2.39183e-12 Force max component initial, final = 0.275455 1.4146e-12 Final line search alpha, max atom move = 1 1.4146e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29398 | 0.29398 | 0.29398 | 0.0 | 82.83 Neigh | 0.011883 | 0.011883 | 0.011883 | 0.0 | 3.35 Comm | 0.011794 | 0.011794 | 0.011794 | 0.0 | 3.32 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.13 Other | | 0.03669 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 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 : 209402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209402 -389.20735 -389.20735 178.72414 50.309844 65.758601 420.10396 -389.20735 0 209500 -389.21094 -389.21094 -0.19032927 -0.033107896 -0.8962633 0.3583834 -389.21094 0 209600 -389.21094 -389.21094 -0.27406642 -0.63001447 0.032196988 -0.22438179 -389.21094 0 209700 -389.21094 -389.21094 -0.0093762556 -0.028305472 -0.0012970553 0.00147376 -389.21094 0 209800 -389.21094 -389.21094 0.0020896357 0.0001568817 -0.0070264597 0.013138485 -389.21094 0 209900 -389.21094 -389.21094 -1.3788206e-06 -2.9041688e-05 1.4493766e-05 1.0411461e-05 -389.21094 0 209974 -389.21094 -389.21094 1.1863853e-06 1.3418973e-06 2.7640385e-06 -5.4677985e-07 -389.21094 0 Loop time of 0.451391 on 1 procs for 572 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20735325 -389.210939447 -389.210939447 Force two-norm initial, final = 0.554422 3.75245e-09 Force max component initial, final = 0.498758 3.28205e-09 Final line search alpha, max atom move = 1 3.28205e-09 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36541 | 0.36541 | 0.36541 | 0.0 | 80.95 Neigh | 0.015053 | 0.015053 | 0.015053 | 0.0 | 3.33 Comm | 0.024598 | 0.024598 | 0.024598 | 0.0 | 5.45 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.13 Other | | 0.04565 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209974 -389.10698 -389.10698 285.625 154.56751 91.798298 610.50919 -389.10698 0 210000 -389.11262 -389.11262 0.1128042 -23.89682 6.0941559 18.141077 -389.11262 0 210100 -389.11307 -389.11307 2.272995 1.7212503 1.8736573 3.2240773 -389.11307 0 210200 -389.11308 -389.11308 -0.86182289 -1.3459384 -0.19503344 -1.0444968 -389.11308 0 210300 -389.11308 -389.11308 -0.2256514 -0.25282621 -0.066419664 -0.35770833 -389.11308 0 210400 -389.11308 -389.11308 0.1449819 0.22615186 -0.011082565 0.2198764 -389.11308 0 210500 -389.11308 -389.11308 0.0060786598 0.0069115195 0.0058834899 0.0054409701 -389.11308 0 210600 -389.11308 -389.11308 2.1730283e-05 3.5629048e-05 2.0499043e-05 9.0627581e-06 -389.11308 0 210700 -389.11308 -389.11308 6.522911e-08 9.4470988e-07 1.0424161e-06 -1.7914386e-06 -389.11308 0 210800 -389.11308 -389.11308 -5.185668e-10 -1.0398524e-09 -2.3361803e-09 1.8203323e-09 -389.11308 0 210816 -389.11308 -389.11308 -6.5681225e-09 3.2464895e-09 7.1428266e-09 -3.0093683e-08 -389.11308 0 Loop time of 0.627133 on 1 procs for 842 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106981096 -389.113083233 -389.113083233 Force two-norm initial, final = 0.807016 3.7063e-11 Force max component initial, final = 0.725005 3.57349e-11 Final line search alpha, max atom move = 1 3.57349e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5063 | 0.5063 | 0.5063 | 0.0 | 80.73 Neigh | 0.029949 | 0.029949 | 0.029949 | 0.0 | 4.78 Comm | 0.02198 | 0.02198 | 0.02198 | 0.0 | 3.50 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.14 Other | | 0.06784 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210816 -388.99739 -388.99739 383.18404 261.43123 128.61506 759.50583 -388.99739 0 210900 -389.00577 -389.00577 -48.995252 -67.683089 -26.65726 -52.645407 -389.00577 0 211000 -389.00588 -389.00588 -1.8405703 -4.331117 0.65086865 -1.8414626 -389.00588 0 211100 -389.00588 -389.00588 0.48471375 -0.009446857 0.69238397 0.77120412 -389.00588 0 211200 -389.00588 -389.00588 -0.013025879 0.057566686 -0.12254476 0.025900438 -389.00588 0 211300 -389.00588 -389.00588 0.00093486929 0.0010680664 0.00095869525 0.00077784621 -389.00588 0 211400 -389.00588 -389.00588 1.9258738e-07 3.0690457e-05 -4.5984965e-06 -2.5514199e-05 -389.00588 0 211500 -389.00588 -389.00588 1.7617463e-06 1.7176095e-06 2.1896412e-06 1.3779882e-06 -389.00588 0 211600 -389.00588 -389.00588 -1.4137803e-08 -1.4679287e-08 -4.7831263e-08 2.0097142e-08 -389.00588 0 211682 -389.00588 -389.00588 2.0413341e-08 2.0153009e-08 1.9316345e-08 2.1770668e-08 -389.00588 0 Loop time of 0.666572 on 1 procs for 866 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997389102 -389.005884608 -389.005884608 Force two-norm initial, final = 1.02 4.21379e-11 Force max component initial, final = 0.902336 2.58644e-11 Final line search alpha, max atom move = 1 2.58644e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52453 | 0.52453 | 0.52453 | 0.0 | 78.69 Neigh | 0.045505 | 0.045505 | 0.045505 | 0.0 | 6.83 Comm | 0.023901 | 0.023901 | 0.023901 | 0.0 | 3.59 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.15 Other | | 0.07148 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211682 -388.88714 -388.88714 414.08533 286.55312 140.96684 814.73604 -388.88714 0 211700 -388.89562 -388.89562 131.38086 197.96171 31.832443 164.34841 -388.89562 0 211800 -388.89678 -388.89678 -0.45211463 -0.2830603 -0.37186533 -0.70141826 -388.89678 0 211900 -388.89678 -388.89678 -0.20772792 -0.14188035 -0.15619245 -0.32511097 -388.89678 0 212000 -388.89678 -388.89678 -0.048476906 -0.033426306 -0.066834624 -0.045169788 -388.89678 0 212100 -388.89678 -388.89678 -0.0016028346 -0.00078506477 -0.0055480629 0.0015246239 -388.89678 0 212200 -388.89678 -388.89678 3.8646739e-06 7.4264925e-06 -4.5749455e-06 8.7424745e-06 -388.89678 0 212300 -388.89678 -388.89678 8.5941151e-08 -6.0515568e-08 4.6958587e-07 -1.5124685e-07 -388.89678 0 212400 -388.89678 -388.89678 -2.7784249e-09 -3.701207e-09 -3.236181e-09 -1.3978867e-09 -388.89678 0 212439 -388.89678 -388.89678 -3.5235223e-10 -3.9673111e-10 2.3542225e-10 -8.9574782e-10 -388.89678 0 Loop time of 0.562298 on 1 procs for 757 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.887140593 -388.896778507 -388.896778507 Force two-norm initial, final = 1.09277 2.70998e-12 Force max component initial, final = 0.968527 1.06484e-12 Final line search alpha, max atom move = 1 1.06484e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44913 | 0.44913 | 0.44913 | 0.0 | 79.87 Neigh | 0.032926 | 0.032926 | 0.032926 | 0.0 | 5.86 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 3.52 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.14 Other | | 0.05948 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 88 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212439 -388.78307 -388.78307 433.3523 308.18353 158.73667 833.13669 -388.78307 0 212500 -388.79344 -388.79344 -2.8505123 3.0429631 -9.7832417 -1.8112585 -388.79344 0 212600 -388.79361 -388.79361 -0.10459917 0.37215432 -0.56649274 -0.11945908 -388.79361 0 212700 -388.79361 -388.79361 -0.99290736 -1.2257697 -1.1983462 -0.55460618 -388.79361 0 212800 -388.79361 -388.79361 -5.9412708 -5.9430687 -5.9443012 -5.9364424 -388.79361 0 212900 -388.79361 -388.79361 -0.0057116698 0.032408166 -0.017344544 -0.032198631 -388.79361 0 213000 -388.79361 -388.79361 -0.00026614501 -0.00086003238 -0.0016367024 0.0016982997 -388.79361 0 213100 -388.79361 -388.79361 2.9869949e-08 1.5108592e-05 -1.3318185e-05 -1.7007966e-06 -388.79361 0 213200 -388.79361 -388.79361 3.0494312e-08 1.6660596e-09 2.2886325e-08 6.693055e-08 -388.79361 0 213247 -388.79361 -388.79361 -1.2598154e-09 -1.6854754e-09 7.3785267e-10 -2.8318235e-09 -388.79361 0 Loop time of 0.70392 on 1 procs for 808 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.783073336 -388.793612372 -388.793612372 Force two-norm initial, final = 1.1228 4.5739e-12 Force max component initial, final = 0.991083 3.36878e-12 Final line search alpha, max atom move = 1 3.36878e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58515 | 0.58515 | 0.58515 | 0.0 | 83.13 Neigh | 0.029087 | 0.029087 | 0.029087 | 0.0 | 4.13 Comm | 0.021705 | 0.021705 | 0.021705 | 0.0 | 3.08 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.13 Other | | 0.06689 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213247 -388.69309 -388.69309 438.02743 339.85881 168.73224 805.49124 -388.69309 0 213300 -388.70363 -388.70363 84.437327 35.660134 119.07129 98.580552 -388.70363 0 213400 -388.7039 -388.7039 -3.5355663 -2.337412 -6.5978117 -1.6714751 -388.7039 0 213500 -388.70391 -388.70391 -1.2820111 -1.6524937 -1.4192635 -0.77427603 -388.70391 0 213600 -388.70391 -388.70391 3.0962487 2.2032049 3.4154265 3.6701147 -388.70391 0 213700 -388.70391 -388.70391 0.0020782023 -0.012720122 -0.0054989912 0.02445372 -388.70391 0 213800 -388.70391 -388.70391 1.7094644e-05 -0.00054632891 0.00048842051 0.00010919233 -388.70391 0 213804 -388.70391 -388.70391 0.00023148182 0.00039013169 0.00012319974 0.00018111404 -388.70391 0 Loop time of 0.439686 on 1 procs for 557 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 = -388.693085136 -388.703908034 -388.703908034 Force two-norm initial, final = 1.10503 5.97575e-07 Force max component initial, final = 0.958962 4.6485e-07 Final line search alpha, max atom move = 1 4.6485e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34526 | 0.34526 | 0.34526 | 0.0 | 78.52 Neigh | 0.031583 | 0.031583 | 0.031583 | 0.0 | 7.18 Comm | 0.015717 | 0.015717 | 0.015717 | 0.0 | 3.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.13 Other | | 0.04643 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213804 -388.62102 -388.62102 398.75211 328.75423 148.15252 719.34959 -388.62102 0 213900 -388.63151 -388.63151 1.8194676 6.9125485 3.9386953 -5.3928409 -388.63151 0 214000 -388.63158 -388.63158 0.9386293 0.12820499 2.201158 0.48652493 -388.63158 0 214100 -388.63158 -388.63158 -0.43655198 -0.43479014 -0.4328076 -0.44205821 -388.63158 0 214200 -388.63158 -388.63158 -0.040708998 -0.055566664 -0.02441594 -0.04214439 -388.63158 0 214300 -388.63158 -388.63158 -0.00030837362 0.0016421414 -0.00127145 -0.0012958123 -388.63158 0 214368 -388.63158 -388.63158 -0.00031428069 -0.00033290883 -0.00031534165 -0.00029459159 -388.63158 0 Loop time of 0.453633 on 1 procs for 564 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621015451 -388.631583431 -388.631583431 Force two-norm initial, final = 0.996464 8.03991e-07 Force max component initial, final = 0.857155 3.9706e-07 Final line search alpha, max atom move = 1 3.9706e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.354 | 0.354 | 0.354 | 0.0 | 78.04 Neigh | 0.034776 | 0.034776 | 0.034776 | 0.0 | 7.67 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 3.60 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.15 Other | | 0.04772 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214368 -388.57062 -388.57062 363.99596 364.27432 105.57773 622.13584 -388.57062 0 214400 -388.58183 -388.58183 96.773377 97.763999 95.878104 96.678028 -388.58183 0 214500 -388.58507 -388.58507 34.062443 32.277106 65.282952 4.6272696 -388.58507 0 214600 -388.58513 -388.58513 2.5410966 4.8749642 0.039063632 2.7092619 -388.58513 0 214700 -388.58513 -388.58513 1.6367398 0.12844711 1.1539538 3.6278185 -388.58513 0 214800 -388.58513 -388.58513 -0.27901515 0.015398534 -0.91733202 0.064888026 -388.58513 0 214900 -388.58513 -388.58513 -0.15590245 -0.30083711 -0.24138458 0.074514348 -388.58513 0 215000 -388.58513 -388.58513 -0.057707577 -0.067351675 -0.011830183 -0.093940872 -388.58513 0 215100 -388.58513 -388.58513 0.048477689 -0.12093703 0.061296289 0.20507381 -388.58513 0 215200 -388.58513 -388.58513 0.0071399564 0.0067045578 0.0085218161 0.0061934954 -388.58513 0 215300 -388.58513 -388.58513 1.4495689e-05 -7.4193912e-06 2.4693394e-05 2.6213066e-05 -388.58513 0 215400 -388.58513 -388.58513 1.900663e-05 2.3953387e-05 1.7347552e-05 1.5718952e-05 -388.58513 0 215446 -388.58513 -388.58513 -2.4794679e-08 -6.2811586e-07 5.6427667e-07 -1.0544849e-08 -388.58513 0 Loop time of 0.817399 on 1 procs for 1078 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.570618491 -388.585134277 -388.585134277 Force two-norm initial, final = 0.89883 1.93087e-09 Force max component initial, final = 0.742044 7.50433e-10 Final line search alpha, max atom move = 1 7.50433e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64788 | 0.64788 | 0.64788 | 0.0 | 79.26 Neigh | 0.052706 | 0.052706 | 0.052706 | 0.0 | 6.45 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 3.55 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.13 Other | | 0.0865 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 Neighbor list builds = 131 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215446 -388.5593 -388.5593 353.06717 412.10087 96.925215 550.17542 -388.5593 0 215500 -388.57102 -388.57102 46.459519 107.32656 -3.8739037 35.925899 -388.57102 0 215600 -388.57408 -388.57408 -2.4624713 -5.5851314 -0.14984394 -1.6524386 -388.57408 0 215700 -388.5741 -388.5741 -6.1752946 -10.718428 0.65294068 -8.4603969 -388.5741 0 215800 -388.57412 -388.57412 -7.6172911 -6.4322158 -24.389391 7.9697331 -388.57412 0 215900 -388.57413 -388.57413 -1.0417291 -1.7318076 -0.50760241 -0.88577724 -388.57413 0 216000 -388.57414 -388.57414 -0.80424818 -1.1097704 -1.0123987 -0.29057547 -388.57414 0 216100 -388.57414 -388.57414 -0.63027443 0.11010576 -0.90187368 -1.0990554 -388.57414 0 216200 -388.57414 -388.57414 -0.14957714 -0.27072455 -0.17207735 -0.0059295361 -388.57414 0 216300 -388.57414 -388.57414 -0.12184438 -0.14082336 -0.16103115 -0.063678639 -388.57414 0 216400 -388.57414 -388.57414 -0.0018223799 -0.03989835 0.055750964 -0.021319754 -388.57414 0 216500 -388.57414 -388.57414 -0.00012132958 0.00019458559 -0.0013463276 0.0007877533 -388.57414 0 216600 -388.57414 -388.57414 1.858018e-08 7.6803243e-07 3.5010569e-07 -1.0623976e-06 -388.57414 0 216700 -388.57414 -388.57414 -9.5877607e-09 1.0176317e-08 -6.0013768e-08 2.1074169e-08 -388.57414 0 216713 -388.57414 -388.57414 4.905329e-09 7.1301265e-09 2.9122296e-09 4.673631e-09 -388.57414 0 Loop time of 0.941871 on 1 procs for 1267 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.559304892 -388.574137383 -388.574137383 Force two-norm initial, final = 0.848522 1.28749e-11 Force max component initial, final = 0.657304 8.53218e-12 Final line search alpha, max atom move = 1 8.53218e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74416 | 0.74416 | 0.74416 | 0.0 | 79.01 Neigh | 0.064923 | 0.064923 | 0.064923 | 0.0 | 6.89 Comm | 0.033396 | 0.033396 | 0.033396 | 0.0 | 3.55 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.03 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.14 Other | | 0.09786 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 164 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216713 -388.57603 -388.57603 304.1167 353.02449 103.2196 456.10601 -388.57603 0 216800 -388.5822 -388.5822 -0.29576838 -54.578613 2.1904925 51.500815 -388.5822 0 216900 -388.5826 -388.5826 5.2028292 5.1138313 9.4545789 1.0400776 -388.5826 0 217000 -388.5826 -388.5826 -2.5961454 -2.9399546 -3.4939051 -1.3545763 -388.5826 0 217100 -388.5826 -388.5826 -1.7322598 -2.6845784 -1.258959 -1.253242 -388.5826 0 217200 -388.5826 -388.5826 -0.027585338 -0.09498654 -0.041100175 0.053330701 -388.5826 0 217300 -388.5826 -388.5826 -0.030780552 0.088950632 -0.080759347 -0.10053294 -388.5826 0 217400 -388.5826 -388.5826 0.095737005 0.092228178 0.12056645 0.074416385 -388.5826 0 217500 -388.5826 -388.5826 0.0027587669 0.0013767496 0.0042713526 0.0026281987 -388.5826 0 217600 -388.5826 -388.5826 0.00074383662 -0.0084974133 0.00087087015 0.009858053 -388.5826 0 217700 -388.5826 -388.5826 0.00019619877 -0.00040700355 0.00030285962 0.00069274023 -388.5826 0 217723 -388.5826 -388.5826 -2.9937846e-06 1.7725985e-05 -2.0003085e-05 -6.7042538e-06 -388.5826 0 Loop time of 0.780744 on 1 procs for 1010 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.576030277 -388.582604148 -388.582604148 Force two-norm initial, final = 0.713304 5.70952e-08 Force max component initial, final = 0.545899 2.39737e-08 Final line search alpha, max atom move = 1 2.39737e-08 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6325 | 0.6325 | 0.6325 | 0.0 | 81.01 Neigh | 0.040633 | 0.040633 | 0.040633 | 0.0 | 5.20 Comm | 0.02644 | 0.02644 | 0.02644 | 0.0 | 3.39 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.13 Other | | 0.07996 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217723 -388.59266 -388.59266 187.10329 212.0737 74.745283 274.49089 -388.59266 0 217800 -388.59452 -388.59452 -10.052784 28.227287 -15.293085 -43.092554 -388.59452 0 217900 -388.5946 -388.5946 -1.1990459 -4.2947459 4.2158916 -3.5182834 -388.5946 0 218000 -388.59461 -388.59461 0.084871678 1.1313507 -1.8366004 0.95986479 -388.59461 0 218100 -388.59462 -388.59462 0.0050740742 0.018654212 0.040180701 -0.043612691 -388.59462 0 218200 -388.59462 -388.59462 0.002468239 0.012135188 -0.020960771 0.0162303 -388.59462 0 218300 -388.59462 -388.59462 0.027870462 0.043977646 0.031824157 0.007809583 -388.59462 0 218400 -388.59462 -388.59462 0.0031116031 0.0015381469 0.0050171936 0.0027794689 -388.59462 0 218500 -388.59462 -388.59462 0.00019770867 0.00019654513 0.00019341295 0.00020316791 -388.59462 0 218600 -388.59462 -388.59462 1.4152001e-07 1.323606e-07 2.203816e-07 7.181783e-08 -388.59462 0 218700 -388.59462 -388.59462 -2.9336376e-08 -3.4920654e-08 -1.965895e-08 -3.3429523e-08 -388.59462 0 218784 -388.59462 -388.59462 -2.8319804e-09 -1.202345e-09 -7.8588969e-09 5.6530083e-10 -388.59462 0 Loop time of 0.799004 on 1 procs for 1061 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.592663521 -388.594617084 -388.594617084 Force two-norm initial, final = 0.431777 1.06368e-11 Force max component initial, final = 0.328913 9.42332e-12 Final line search alpha, max atom move = 1 9.42332e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64486 | 0.64486 | 0.64486 | 0.0 | 80.71 Neigh | 0.044196 | 0.044196 | 0.044196 | 0.0 | 5.53 Comm | 0.027175 | 0.027175 | 0.027175 | 0.0 | 3.40 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.13 Other | | 0.08154 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218784 -388.60048 -388.60048 54.974447 71.939872 27.237721 65.745749 -388.60048 0 218800 -388.6006 -388.6006 0.04307922 1.7170574 -1.8902133 0.30239351 -388.6006 0 218900 -388.60063 -388.60063 -1.4220431 0.12134012 -0.65971537 -3.7277542 -388.60063 0 219000 -388.60063 -388.60063 -1.2241516 -1.9570404 0.40779807 -2.1232124 -388.60063 0 219100 -388.60063 -388.60063 -0.78935802 -1.1733614 -0.11395558 -1.0807571 -388.60063 0 219200 -388.60063 -388.60063 -0.0066768318 0.025151438 -0.086644098 0.041462166 -388.60063 0 219300 -388.60063 -388.60063 -0.020095313 -0.00097114479 -0.026098887 -0.033215906 -388.60063 0 219400 -388.60063 -388.60063 -0.00020051671 -0.0011397508 -0.00063229611 0.0011704968 -388.60063 0 219500 -388.60063 -388.60063 -8.1807171e-07 -1.5081372e-06 -1.4861547e-06 5.4007668e-07 -388.60063 0 219600 -388.60063 -388.60063 -1.171079e-08 -8.3214058e-09 -1.4946779e-08 -1.1864184e-08 -388.60063 0 219687 -388.60063 -388.60063 3.3378245e-10 4.1239574e-10 4.182602e-10 1.7069141e-10 -388.60063 0 Loop time of 0.695662 on 1 procs for 903 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600480315 -388.600634423 -388.600634423 Force two-norm initial, final = 0.12397 1.31299e-12 Force max component initial, final = 0.0862553 5.01574e-13 Final line search alpha, max atom move = 1 5.01574e-13 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58783 | 0.58783 | 0.58783 | 0.0 | 84.50 Neigh | 0.0081306 | 0.0081306 | 0.0081306 | 0.0 | 1.17 Comm | 0.022409 | 0.022409 | 0.022409 | 0.0 | 3.22 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.14 Other | | 0.07617 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 219687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219687 -388.59856 -388.59856 -35.399259 -27.259492 -11.691038 -67.247247 -388.59856 0 219700 -388.5986 -388.5986 2.2155098 4.1950389 0.76645605 1.6850344 -388.5986 0 219800 -388.59863 -388.59863 0.65568213 0.49750072 0.27879081 1.1907549 -388.59863 0 219900 -388.59863 -388.59863 0.03634467 0.090333881 -0.0029837659 0.021683894 -388.59863 0 220000 -388.59863 -388.59863 0.057438566 0.041846984 0.030822779 0.099645934 -388.59863 0 220100 -388.59863 -388.59863 0.00015364541 0.00029750536 0.00028790815 -0.00012447728 -388.59863 0 220200 -388.59863 -388.59863 3.4086064e-06 3.2975631e-06 3.6442695e-06 3.2839867e-06 -388.59863 0 220289 -388.59863 -388.59863 -2.1364602e-08 -1.8183102e-08 -2.3307398e-08 -2.2603306e-08 -388.59863 0 Loop time of 0.477418 on 1 procs for 602 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598561032 -388.598632467 -388.598632467 Force two-norm initial, final = 0.0890744 5.16776e-11 Force max component initial, final = 0.0806418 2.79465e-11 Final line search alpha, max atom move = 1 2.79465e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39226 | 0.39226 | 0.39226 | 0.0 | 82.16 Neigh | 0.013164 | 0.013164 | 0.013164 | 0.0 | 2.76 Comm | 0.017098 | 0.017098 | 0.017098 | 0.0 | 3.58 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.14 Other | | 0.0541 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 220289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220289 -388.58865 -388.58865 -129.97886 -126.32866 -61.905373 -201.70255 -388.58865 0 220300 -388.58918 -388.58918 58.750926 -77.836506 164.20725 89.882029 -388.58918 0 220400 -388.58945 -388.58945 7.3431284 7.9662845 4.4553351 9.6077656 -388.58945 0 220500 -388.5895 -388.5895 4.3330594 4.0496705 1.6935358 7.2559719 -388.5895 0 220600 -388.58952 -388.58952 5.1898502 5.4413142 7.7437219 2.3845144 -388.58952 0 220700 -388.58955 -388.58955 -0.98767457 -1.6359986 0.68063787 -2.007663 -388.58955 0 220800 -388.58955 -388.58955 -0.00096449943 0.063690352 -0.032380136 -0.034203714 -388.58955 0 220900 -388.58955 -388.58955 -4.2017773e-07 1.0207514e-05 -2.8998277e-05 1.753023e-05 -388.58955 0 221000 -388.58955 -388.58955 3.3803749e-06 2.9770353e-06 5.0607546e-06 2.1033347e-06 -388.58955 0 221100 -388.58955 -388.58955 1.8474986e-10 -5.9337939e-09 -3.7677979e-10 6.8648232e-09 -388.58955 0 221200 -388.58955 -388.58955 1.1899387e-08 1.588168e-09 1.6232805e-08 1.7877188e-08 -388.58955 0 221216 -388.58955 -388.58955 1.877062e-08 3.118556e-08 7.7871643e-09 1.7339136e-08 -388.58955 0 Loop time of 0.800827 on 1 procs for 927 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.588652627 -388.589552279 -388.589552279 Force two-norm initial, final = 0.299207 4.40819e-11 Force max component initial, final = 0.241852 3.73806e-11 Final line search alpha, max atom move = 1 3.73806e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61452 | 0.61452 | 0.61452 | 0.0 | 76.74 Neigh | 0.061889 | 0.061889 | 0.061889 | 0.0 | 7.73 Comm | 0.039463 | 0.039463 | 0.039463 | 0.0 | 4.93 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.14 Other | | 0.08362 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221216 -388.57526 -388.57526 -242.78007 -285.09128 -96.509016 -346.73992 -388.57526 0 221300 -388.5785 -388.5785 2.2135315 3.0318926 0.27300273 3.3356991 -388.5785 0 221400 -388.57852 -388.57852 3.1082864 1.1702926 3.9180543 4.2365123 -388.57852 0 221500 -388.57852 -388.57852 0.13041708 0.054760327 0.3013242 0.035166702 -388.57852 0 221600 -388.57852 -388.57852 0.20035274 0.20781614 0.22920183 0.16404027 -388.57852 0 221700 -388.57852 -388.57852 0.0005654661 -0.0039051041 -0.00057834806 0.0061798504 -388.57852 0 221788 -388.57852 -388.57852 5.0321932e-06 9.3190718e-06 1.2829001e-05 -7.0514934e-06 -388.57852 0 Loop time of 0.477617 on 1 procs for 572 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575255253 -388.578523969 -388.578523969 Force two-norm initial, final = 0.558126 6.69577e-08 Force max component initial, final = 0.415592 1.53624e-08 Final line search alpha, max atom move = 1 1.53624e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3767 | 0.3767 | 0.3767 | 0.0 | 78.87 Neigh | 0.028889 | 0.028889 | 0.028889 | 0.0 | 6.05 Comm | 0.017224 | 0.017224 | 0.017224 | 0.0 | 3.61 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.13 Other | | 0.05407 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221788 -388.56894 -388.56894 -324.11398 -378.63542 -115.30959 -478.39694 -388.56894 0 221800 -388.5734 -388.5734 44.467684 49.948871 48.143365 35.310815 -388.5734 0 221900 -388.57599 -388.57599 43.706471 87.679536 29.791988 13.647888 -388.57599 0 222000 -388.57683 -388.57683 17.471532 40.430331 -4.7546539 16.738919 -388.57683 0 222100 -388.57714 -388.57714 23.637564 49.063312 5.5671182 16.28226 -388.57714 0 222200 -388.57756 -388.57756 -1.2791268 3.2219961 -5.845984 -1.2133925 -388.57756 0 222300 -388.57757 -388.57757 -0.47900077 -0.34309088 -0.39912142 -0.69479 -388.57757 0 222400 -388.57757 -388.57757 -0.14943417 -0.15232239 -0.097981924 -0.19799819 -388.57757 0 222500 -388.57757 -388.57757 0.21472888 0.36175773 0.35412799 -0.071699098 -388.57757 0 222600 -388.57757 -388.57757 0.00056656099 0.0040109451 0.00024256375 -0.0025538259 -388.57757 0 222700 -388.57757 -388.57757 0.00098014659 0.00096086789 0.0008702474 0.0011093245 -388.57757 0 222800 -388.57757 -388.57757 7.3377196e-06 7.8034204e-05 -0.00011160369 5.5582644e-05 -388.57757 0 222900 -388.57757 -388.57757 -1.8168518e-08 -1.2811178e-07 -1.4378978e-07 2.17396e-07 -388.57757 0 223000 -388.57757 -388.57757 3.5763091e-09 3.5117546e-09 3.7066845e-09 3.5104882e-09 -388.57757 0 223018 -388.57757 -388.57757 -4.3675988e-09 -2.4751803e-09 -5.411822e-09 -5.215794e-09 -388.57757 0 Loop time of 1.12194 on 1 procs for 1230 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.568939035 -388.577565264 -388.577565264 Force two-norm initial, final = 0.755666 1.03235e-11 Force max component initial, final = 0.572926 6.4704e-12 Final line search alpha, max atom move = 1 6.4704e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81698 | 0.81698 | 0.81698 | 0.0 | 72.82 Neigh | 0.14546 | 0.14546 | 0.14546 | 0.0 | 12.97 Comm | 0.04397 | 0.04397 | 0.04397 | 0.0 | 3.92 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.13 Other | | 0.1138 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 340 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223018 -388.58824 -388.58824 -389.2589 -425.34493 -118.91291 -623.51886 -388.58824 0 223100 -388.6045 -388.6045 -40.538071 -34.72621 42.266279 -129.15428 -388.6045 0 223200 -388.60583 -388.60583 12.173913 8.6962348 17.75704 10.068464 -388.60583 0 223300 -388.60585 -388.60585 1.2183842 0.3686945 0.41478072 2.8716775 -388.60585 0 223400 -388.60585 -388.60585 -0.57361541 -1.0991334 0.85233313 -1.474046 -388.60585 0 223500 -388.60586 -388.60586 -0.47578277 -1.3717187 -0.12554558 0.069915991 -388.60586 0 223600 -388.60586 -388.60586 -0.5841686 -0.71016408 0.05727445 -1.0996162 -388.60586 0 223700 -388.60586 -388.60586 -0.26400277 -0.13270354 -0.73252602 0.073221269 -388.60586 0 223800 -388.60586 -388.60586 -0.2181293 0.039309279 -0.28240381 -0.41129335 -388.60586 0 223900 -388.60586 -388.60586 -0.17902717 -0.047303408 -0.16009262 -0.32968547 -388.60586 0 224000 -388.60586 -388.60586 -0.13247488 -0.23709546 -0.11835408 -0.041975114 -388.60586 0 224100 -388.60586 -388.60586 -0.0035499786 0.055213633 -0.088837126 0.022973556 -388.60586 0 224143 -388.60586 -388.60586 0.0040443654 0.014784914 0.0011500735 -0.0038018915 -388.60586 0 Loop time of 0.899476 on 1 procs for 1125 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.588243052 -388.605858805 -388.605858805 Force two-norm initial, final = 0.93137 3.12457e-05 Force max component initial, final = 0.745646 1.76448e-05 Final line search alpha, max atom move = 1 1.76448e-05 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7213 | 0.7213 | 0.7213 | 0.0 | 80.19 Neigh | 0.046011 | 0.046011 | 0.046011 | 0.0 | 5.12 Comm | 0.032545 | 0.032545 | 0.032545 | 0.0 | 3.62 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.13 Other | | 0.09822 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224143 -388.65422 -388.65422 -364.86116 -355.31001 -123.09549 -616.17799 -388.65422 0 224200 -388.66628 -388.66628 -1.3578915 -42.562431 29.607685 8.8810715 -388.66628 0 224300 -388.66776 -388.66776 -11.131567 -4.5240163 -6.9061813 -21.964502 -388.66776 0 224400 -388.66783 -388.66783 -9.0515433 -19.975879 -5.6501837 -1.5285673 -388.66783 0 224500 -388.66789 -388.66789 -9.5523444 -13.997169 -18.132265 3.4724013 -388.66789 0 224600 -388.66792 -388.66792 1.0494703 -0.23688496 2.1718756 1.2134204 -388.66792 0 224700 -388.66792 -388.66792 1.2925431 -0.26149079 0.91674167 3.2223785 -388.66792 0 224800 -388.66792 -388.66792 1.2705352 2.1345103 2.1061039 -0.42900858 -388.66792 0 224900 -388.66792 -388.66792 -0.15466505 -0.26616245 -0.15378481 -0.0440479 -388.66792 0 225000 -388.66792 -388.66792 -0.01403534 -0.014249453 0.077411914 -0.10526848 -388.66792 0 225100 -388.66792 -388.66792 -0.0011201786 -0.002056279 -0.0010486814 -0.00025557529 -388.66792 0 225200 -388.66792 -388.66792 7.3279649e-05 7.4808948e-05 7.417321e-05 7.0856789e-05 -388.66792 0 225300 -388.66792 -388.66792 -1.9571643e-07 -1.9546072e-07 -2.1477174e-07 -1.7691683e-07 -388.66792 0 225400 -388.66792 -388.66792 -3.1910867e-09 -2.4911566e-09 -3.3223822e-09 -3.7597213e-09 -388.66792 0 225401 -388.66792 -388.66792 7.8888844e-10 8.7573321e-10 1.1238062e-10 1.3785515e-09 -388.66792 0 Loop time of 1.11746 on 1 procs for 1258 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654215075 -388.667923997 -388.667923997 Force two-norm initial, final = 0.887095 3.91462e-12 Force max component initial, final = 0.735398 1.64567e-12 Final line search alpha, max atom move = 1 1.64567e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83328 | 0.83328 | 0.83328 | 0.0 | 74.57 Neigh | 0.12499 | 0.12499 | 0.12499 | 0.0 | 11.19 Comm | 0.042089 | 0.042089 | 0.042089 | 0.0 | 3.77 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.02 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.13 Other | | 0.1154 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 289 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225401 -388.7398 -388.7398 -390.15261 -312.7361 -156.1913 -701.53043 -388.7398 0 225500 -388.75062 -388.75062 -0.53258564 4.8945072 6.7095288 -13.201793 -388.75062 0 225600 -388.7507 -388.7507 -2.0890558 -3.0664283 -0.23248754 -2.9682516 -388.7507 0 225700 -388.7507 -388.7507 -0.53801296 -0.78948328 -0.24008965 -0.58446595 -388.7507 0 225800 -388.75071 -388.75071 0.7530653 -0.67611979 1.438713 1.4966027 -388.75071 0 225900 -388.75071 -388.75071 0.010055734 0.0072273426 0.012760488 0.010179371 -388.75071 0 226000 -388.75071 -388.75071 0.010883313 0.0097858034 0.012378751 0.010485383 -388.75071 0 226100 -388.75071 -388.75071 0.010166381 0.00084535789 0.022368238 0.0072855466 -388.75071 0 226173 -388.75071 -388.75071 -0.0001679615 -0.0001260502 -0.00013865837 -0.00023917592 -388.75071 0 Loop time of 0.638633 on 1 procs for 772 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739804115 -388.750706445 -388.750706445 Force two-norm initial, final = 0.967461 3.62484e-07 Force max component initial, final = 0.836253 2.85119e-07 Final line search alpha, max atom move = 1 2.85119e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.506 | 0.506 | 0.506 | 0.0 | 79.23 Neigh | 0.038139 | 0.038139 | 0.038139 | 0.0 | 5.97 Comm | 0.022975 | 0.022975 | 0.022975 | 0.0 | 3.60 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.14 Other | | 0.07046 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226173 -388.84007 -388.84007 -461.9626 -345.61569 -172.85367 -867.41844 -388.84007 0 226200 -388.85149 -388.85149 13.223567 34.416956 19.909488 -14.655743 -388.85149 0 226300 -388.85263 -388.85263 -3.0432918 5.5763349 -26.338099 11.631888 -388.85263 0 226400 -388.85277 -388.85277 -6.7731031 -2.760233 -9.066754 -8.4923223 -388.85277 0 226500 -388.8528 -388.8528 -1.41385 -0.90652722 -1.7353859 -1.599637 -388.8528 0 226600 -388.85281 -388.85281 0.38980414 0.66188783 0.50502471 0.0024998686 -388.85281 0 226700 -388.85281 -388.85281 0.054111794 -0.02723768 0.055920212 0.13365285 -388.85281 0 226800 -388.85281 -388.85281 0.021777533 0.072829032 -0.011153585 0.0036571532 -388.85281 0 226900 -388.85281 -388.85281 -0.010200692 -0.012867788 -0.01083213 -0.0069021568 -388.85281 0 227000 -388.85281 -388.85281 3.732577e-07 -7.3532203e-06 -1.8085164e-05 2.6558158e-05 -388.85281 0 227047 -388.85281 -388.85281 7.3049959e-07 1.1068831e-05 -8.7889675e-06 -8.8364336e-08 -388.85281 0 Loop time of 0.782845 on 1 procs for 874 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.840073664 -388.852809279 -388.852809279 Force two-norm initial, final = 1.16904 1.68813e-08 Force max component initial, final = 1.03303 1.3169e-08 Final line search alpha, max atom move = 1 1.3169e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57524 | 0.57524 | 0.57524 | 0.0 | 73.48 Neigh | 0.096624 | 0.096624 | 0.096624 | 0.0 | 12.34 Comm | 0.030013 | 0.030013 | 0.030013 | 0.0 | 3.83 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.13 Other | | 0.07974 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 225 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227047 -388.95791 -388.95791 -469.57431 -321.08962 -153.91655 -933.71675 -388.95791 0 227100 -388.96971 -388.96971 2.4621478 -9.6277716 10.595938 6.418277 -388.96971 0 227200 -388.97018 -388.97018 2.3996113 -0.17998055 6.5094857 0.86932871 -388.97018 0 227300 -388.9702 -388.9702 -0.8329683 4.384375 1.2827206 -8.1660006 -388.9702 0 227400 -388.97021 -388.97021 7.3882749 6.8092653 8.782096 6.5734634 -388.97021 0 227500 -388.97021 -388.97021 0.0021631569 0.0050097522 0.0016488472 -0.00016912876 -388.97021 0 227600 -388.97021 -388.97021 0.0036874205 0.0034885471 0.0041078384 0.003465876 -388.97021 0 227700 -388.97021 -388.97021 0.00030366334 0.00021837754 0.00058169203 0.00011092044 -388.97021 0 227800 -388.97021 -388.97021 -3.6391895e-06 -2.9585153e-06 3.5177165e-05 -4.3136218e-05 -388.97021 0 227900 -388.97021 -388.97021 2.8767538e-08 8.4558053e-08 5.7396247e-08 -5.5651685e-08 -388.97021 0 227945 -388.97021 -388.97021 2.7090591e-09 6.5847429e-09 -1.2725133e-08 1.4267567e-08 -388.97021 0 Loop time of 0.775819 on 1 procs for 898 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.95791145 -388.970214779 -388.970214779 Force two-norm initial, final = 1.23021 2.54265e-11 Force max component initial, final = 1.11092 1.69773e-11 Final line search alpha, max atom move = 1 1.69773e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59075 | 0.59075 | 0.59075 | 0.0 | 76.15 Neigh | 0.070991 | 0.070991 | 0.070991 | 0.0 | 9.15 Comm | 0.028926 | 0.028926 | 0.028926 | 0.0 | 3.73 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.15 Other | | 0.08381 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 173 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227945 -389.08435 -389.08435 -464.6664 -287.34076 -134.79346 -971.86498 -389.08435 0 228000 -389.09568 -389.09568 -39.830938 -44.172972 -73.181356 -2.138487 -389.09568 0 228100 -389.09628 -389.09628 2.3330718 3.4720203 0.13603103 3.3911641 -389.09628 0 228200 -389.09629 -389.09629 1.0963811 1.5325199 1.0034513 0.75317217 -389.09629 0 228300 -389.09629 -389.09629 0.23354875 1.9730106 -0.56615432 -0.70621007 -389.09629 0 228400 -389.09629 -389.09629 0.044287684 -0.18506307 0.058157146 0.25976898 -389.09629 0 228500 -389.09629 -389.09629 0.10719974 0.46052345 -0.1316123 -0.0073119385 -389.09629 0 228600 -389.09629 -389.09629 0.012910683 0.009971907 -0.053909652 0.082669795 -389.09629 0 228700 -389.09629 -389.09629 2.3769712e-05 -3.3139342e-06 -0.00022568751 0.00030031058 -389.09629 0 228800 -389.09629 -389.09629 2.3240572e-07 -9.7173504e-09 -3.3831454e-08 7.4076595e-07 -389.09629 0 228900 -389.09629 -389.09629 -3.9495553e-08 -2.7484583e-08 -3.1444441e-08 -5.9557635e-08 -389.09629 0 229000 -389.09629 -389.09629 1.2464623e-09 1.6441565e-08 -4.1094149e-09 -8.592763e-09 -389.09629 0 229100 -389.09629 -389.09629 -4.3106104e-09 -2.4716983e-09 -6.7336591e-09 -3.7264739e-09 -389.09629 0 229143 -389.09629 -389.09629 -8.9193725e-10 -1.1336698e-10 -1.5274881e-09 -1.0349567e-09 -389.09629 0 Loop time of 0.938247 on 1 procs for 1198 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084349951 -389.0962921 -389.0962921 Force two-norm initial, final = 1.25797 2.3488e-12 Force max component initial, final = 1.15531 1.81432e-12 Final line search alpha, max atom move = 1 1.81432e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75381 | 0.75381 | 0.75381 | 0.0 | 80.34 Neigh | 0.041317 | 0.041317 | 0.041317 | 0.0 | 4.40 Comm | 0.033338 | 0.033338 | 0.033338 | 0.0 | 3.55 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.14 Other | | 0.1082 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 95 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229143 -389.21279 -389.21279 -408.64955 -213.7472 -115.8094 -896.39206 -389.21279 0 229200 -389.22218 -389.22218 -7.9241062 2.8138281 -16.327677 -10.25847 -389.22218 0 229300 -389.22245 -389.22245 -1.6191595 -0.34366236 -2.1002969 -2.4135194 -389.22245 0 229400 -389.22245 -389.22245 1.482188 2.3188569 1.4464251 0.68128198 -389.22245 0 229500 -389.22245 -389.22245 0.5001312 2.0595934 0.86337036 -1.4225701 -389.22245 0 229600 -389.22245 -389.22245 0.022812402 0.029710554 0.019139565 0.019587086 -389.22245 0 229700 -389.22245 -389.22245 0.06226641 0.050208026 0.051383166 0.085208039 -389.22245 0 229756 -389.22245 -389.22245 0.0035558092 -0.0093882558 0.0026570126 0.017398671 -389.22245 0 Loop time of 0.518048 on 1 procs for 613 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212785884 -389.222453371 -389.222453371 Force two-norm initial, final = 1.14636 2.39374e-05 Force max component initial, final = 1.06475 2.06707e-05 Final line search alpha, max atom move = 1 2.06707e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39521 | 0.39521 | 0.39521 | 0.0 | 76.29 Neigh | 0.046541 | 0.046541 | 0.046541 | 0.0 | 8.98 Comm | 0.019451 | 0.019451 | 0.019451 | 0.0 | 3.75 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.05605 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 107 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229756 -389.33001 -389.33001 -307.78438 -94.313947 -81.606245 -747.43296 -389.33001 0 229800 -389.33651 -389.33651 29.358355 16.064938 47.257359 24.752768 -389.33651 0 229900 -389.33676 -389.33676 2.7710508 1.7705563 3.6665629 2.8760332 -389.33676 0 230000 -389.33676 -389.33676 -3.8547933 -2.8663592 -5.0446264 -3.6533942 -389.33676 0 230100 -389.33676 -389.33676 -0.069275255 -0.063048248 -0.10012384 -0.044653681 -389.33676 0 230200 -389.33676 -389.33676 0.0023550169 0.0024164122 0.0015970494 0.0030515891 -389.33676 0 230300 -389.33676 -389.33676 1.3901294e-05 1.483834e-05 1.3691105e-05 1.3174438e-05 -389.33676 0 230400 -389.33676 -389.33676 2.3018697e-07 -3.7365619e-07 1.1416118e-06 -7.7394672e-08 -389.33676 0 230500 -389.33676 -389.33676 4.3050713e-08 1.0237488e-07 2.4964035e-08 1.813226e-09 -389.33676 0 230600 -389.33676 -389.33676 1.3374094e-08 1.2790266e-08 1.3643164e-08 1.3688853e-08 -389.33676 0 230632 -389.33676 -389.33676 -1.282151e-08 -1.2785149e-08 -7.9512038e-09 -1.7728177e-08 -389.33676 0 Loop time of 0.69101 on 1 procs for 876 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330012676 -389.336760564 -389.336760564 Force two-norm initial, final = 0.939037 3.15884e-11 Force max component initial, final = 0.887275 2.10506e-11 Final line search alpha, max atom move = 1 2.10506e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55079 | 0.55079 | 0.55079 | 0.0 | 79.71 Neigh | 0.038374 | 0.038374 | 0.038374 | 0.0 | 5.55 Comm | 0.024695 | 0.024695 | 0.024695 | 0.0 | 3.57 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.14 Other | | 0.076 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230632 -389.42384 -389.42384 -210.79479 1.4588449 -56.861445 -576.98178 -389.42384 0 230700 -389.42785 -389.42785 -16.751763 -20.502759 -23.819184 -5.9333466 -389.42785 0 230800 -389.42804 -389.42804 -7.7956963 -8.3917155 -5.3540552 -9.6413183 -389.42804 0 230900 -389.42804 -389.42804 -0.0024537299 0.042653457 0.12501656 -0.17503121 -389.42804 0 231000 -389.42804 -389.42804 0.76305148 0.52195961 0.75740294 1.0097919 -389.42804 0 231100 -389.42804 -389.42804 -0.011764801 -0.016537138 -0.030541414 0.01178415 -389.42804 0 231154 -389.42804 -389.42804 2.4468276e-05 1.0924563e-05 2.2152542e-05 4.0327722e-05 -389.42804 0 Loop time of 0.460123 on 1 procs for 522 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423840011 -389.428042756 -389.428042756 Force two-norm initial, final = 0.720326 1.95406e-07 Force max component initial, final = 0.684645 4.78665e-08 Final line search alpha, max atom move = 1 4.78665e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34569 | 0.34569 | 0.34569 | 0.0 | 75.13 Neigh | 0.04792 | 0.04792 | 0.04792 | 0.0 | 10.41 Comm | 0.017593 | 0.017593 | 0.017593 | 0.0 | 3.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.13 Other | | 0.04821 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231154 -389.48676 -389.48676 -122.35512 43.196501 -17.792496 -392.46938 -389.48676 0 231200 -389.48881 -389.48881 7.2964185 6.3698991 5.2092103 10.310146 -389.48881 0 231300 -389.48887 -389.48887 2.8918109 2.1943235 5.4804081 1.0007011 -389.48887 0 231400 -389.48887 -389.48887 2.4233979 2.5867507 -0.088172109 4.771615 -389.48887 0 231500 -389.48888 -389.48888 2.0070572 0.043782759 3.4140101 2.5633788 -389.48888 0 231600 -389.48888 -389.48888 -1.0843576 -0.87694842 -0.024426559 -2.3516977 -389.48888 0 231700 -389.48888 -389.48888 -0.01121773 -0.0118416 -0.014749232 -0.0070623587 -389.48888 0 231800 -389.48888 -389.48888 -0.035425167 -0.044058669 -0.030976398 -0.031240435 -389.48888 0 231900 -389.48888 -389.48888 -0.00053767226 -0.00059035529 -0.00031163771 -0.00071102379 -389.48888 0 232000 -389.48888 -389.48888 -2.0415789e-08 2.6281793e-09 -4.7779294e-08 -1.6096254e-08 -389.48888 0 232051 -389.48888 -389.48888 -2.0124927e-09 -2.753265e-09 -7.9362147e-10 -2.4905917e-09 -389.48888 0 Loop time of 0.718116 on 1 procs for 897 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486758143 -389.488881058 -389.488881058 Force two-norm initial, final = 0.492161 6.27574e-12 Force max component initial, final = 0.465576 3.26478e-12 Final line search alpha, max atom move = 1 3.26478e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58215 | 0.58215 | 0.58215 | 0.0 | 81.07 Neigh | 0.026749 | 0.026749 | 0.026749 | 0.0 | 3.72 Comm | 0.025165 | 0.025165 | 0.025165 | 0.0 | 3.50 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.16 Other | | 0.0827 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232051 -389.51648 -389.51648 -26.966465 39.050971 31.525196 -151.47556 -389.51648 0 232100 -389.51677 -389.51677 0.88420685 7.7422692 -0.99930378 -4.0903449 -389.51677 0 232200 -389.51678 -389.51678 1.3849397 2.9021518 1.629692 -0.37702463 -389.51678 0 232300 -389.51678 -389.51678 1.2254747 0.2917255 2.4667544 0.91794408 -389.51678 0 232400 -389.51678 -389.51678 0.23128317 0.28197819 0.0061937119 0.40567761 -389.51678 0 232500 -389.51678 -389.51678 0.0048536437 0.0033306146 0.0052500688 0.0059802477 -389.51678 0 232594 -389.51678 -389.51678 0.0031175074 0.0035685594 0.0025663213 0.0032176415 -389.51678 0 Loop time of 0.456627 on 1 procs for 543 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516483209 -389.516776501 -389.516776501 Force two-norm initial, final = 0.197199 7.92332e-06 Force max component initial, final = 0.179663 4.23206e-06 Final line search alpha, max atom move = 1 4.23206e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37312 | 0.37312 | 0.37312 | 0.0 | 81.71 Neigh | 0.014279 | 0.014279 | 0.014279 | 0.0 | 3.13 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 4.46 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.13 Other | | 0.04819 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232594 -389.5135 -389.5135 95.088839 59.782755 83.752861 141.7309 -389.5135 0 232600 -389.51374 -389.51374 5.3017533 4.3335869 5.1455301 6.4261428 -389.51374 0 232700 -389.5138 -389.5138 -1.3475231 -0.82118657 -1.0029394 -2.2184433 -389.5138 0 232800 -389.5138 -389.5138 -1.7582711 -0.3242093 -3.4496247 -1.5009794 -389.5138 0 232900 -389.5138 -389.5138 -0.61200191 0.086725985 -1.1811834 -0.7415483 -389.5138 0 233000 -389.51381 -389.51381 0.34672031 0.25859361 0.44101458 0.34055273 -389.51381 0 233100 -389.51381 -389.51381 0.00043033895 0.00051903824 0.00011580871 0.0006561699 -389.51381 0 233130 -389.51381 -389.51381 3.7286857e-05 -0.000371547 -2.3337752e-05 0.00050674532 -389.51381 0 Loop time of 0.427031 on 1 procs for 536 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513496003 -389.513805308 -389.513805308 Force two-norm initial, final = 0.216574 7.59721e-07 Force max component initial, final = 0.1681 6.01043e-07 Final line search alpha, max atom move = 1 6.01043e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35006 | 0.35006 | 0.35006 | 0.0 | 81.98 Neigh | 0.011558 | 0.011558 | 0.011558 | 0.0 | 2.71 Comm | 0.014793 | 0.014793 | 0.014793 | 0.0 | 3.46 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.15 Other | | 0.04987 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 26 Dangerous builds = 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 : 233130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233130 -389.4875 -389.4875 125.06558 5.0736121 105.41812 264.70502 -389.4875 0 233200 -389.48843 -389.48843 -2.2669299 2.7333861 -2.864196 -6.6699798 -389.48843 0 233300 -389.48844 -389.48844 -1.0326239 -1.3855902 0.042459602 -1.7547412 -389.48844 0 233400 -389.48844 -389.48844 -0.81978832 -0.34613091 -1.6872203 -0.42601372 -389.48844 0 233500 -389.48844 -389.48844 -0.009725773 0.045115753 -0.039636643 -0.034656429 -389.48844 0 233600 -389.48844 -389.48844 0.0055809217 0.0053688832 0.0054257099 0.005948172 -389.48844 0 233700 -389.48844 -389.48844 -1.6298336e-05 5.6128172e-05 -0.00020848908 0.0001034659 -389.48844 0 233800 -389.48844 -389.48844 -3.4307947e-05 -3.5902331e-05 -4.7605213e-05 -1.9416295e-05 -389.48844 0 233900 -389.48844 -389.48844 1.4171679e-07 1.7514341e-07 2.1423586e-08 2.2858336e-07 -389.48844 0 234000 -389.48844 -389.48844 3.7891481e-09 5.2846721e-09 8.7143317e-09 -2.6315595e-09 -389.48844 0 234055 -389.48844 -389.48844 -9.0478385e-10 -1.229262e-09 -7.2442796e-10 -7.6066164e-10 -389.48844 0 Loop time of 0.714596 on 1 procs for 925 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487495373 -389.488439163 -389.488439163 Force two-norm initial, final = 0.354631 2.06704e-12 Force max component initial, final = 0.31399 1.45851e-12 Final line search alpha, max atom move = 1 1.45851e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59238 | 0.59238 | 0.59238 | 0.0 | 82.90 Neigh | 0.014452 | 0.014452 | 0.014452 | 0.0 | 2.02 Comm | 0.025066 | 0.025066 | 0.025066 | 0.0 | 3.51 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.14 Other | | 0.08152 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 234055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234055 -389.44901 -389.44901 37.904263 -7.2038794 -81.724039 202.64071 -389.44901 0 234100 -389.4495 -389.4495 -23.883121 -29.184777 -17.642161 -24.822426 -389.4495 0 234200 -389.44952 -389.44952 0.75576642 1.3106796 0.13136639 0.82525323 -389.44952 0 234300 -389.44952 -389.44952 0.014931754 0.013999836 0.01856322 0.012232206 -389.44952 0 234400 -389.44952 -389.44952 0.00021110669 6.0930752e-05 -0.00024976915 0.00082215848 -389.44952 0 234500 -389.44952 -389.44952 1.1463908e-05 1.1638443e-05 1.1165881e-05 1.1587399e-05 -389.44952 0 234592 -389.44952 -389.44952 9.2936848e-08 7.1891587e-08 8.2066507e-08 1.2485245e-07 -389.44952 0 Loop time of 0.434206 on 1 procs for 537 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449014907 -389.449517479 -389.449517479 Force two-norm initial, final = 0.270365 1.97298e-10 Force max component initial, final = 0.240406 1.48094e-10 Final line search alpha, max atom move = 1 1.48094e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35597 | 0.35597 | 0.35597 | 0.0 | 81.98 Neigh | 0.012344 | 0.012344 | 0.012344 | 0.0 | 2.84 Comm | 0.014912 | 0.014912 | 0.014912 | 0.0 | 3.43 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.16 Other | | 0.05021 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 234592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234592 -389.39931 -389.39931 123.60235 -55.756378 85.404571 341.15886 -389.39931 0 234600 -389.40039 -389.40039 187.7436 259.89993 123.09557 180.23531 -389.40039 0 234700 -389.4007 -389.4007 -0.18520478 -0.41960061 0.53036775 -0.66638149 -389.4007 0 234800 -389.40071 -389.40071 -0.22270881 -0.19132883 -0.15816066 -0.31863694 -389.40071 0 234900 -389.40071 -389.40071 -0.3036255 -0.50823403 -0.22960698 -0.17303548 -389.40071 0 235000 -389.40071 -389.40071 -0.22104075 -0.27332801 -0.25840984 -0.13138439 -389.40071 0 235100 -389.40071 -389.40071 -0.0048645773 0.0044334573 -0.009802767 -0.0092244221 -389.40071 0 235200 -389.40071 -389.40071 -0.00016181342 -0.00017343179 4.4729534e-05 -0.00035673801 -389.40071 0 235300 -389.40071 -389.40071 -8.4074701e-08 -3.0411077e-05 2.6416333e-05 3.7425196e-06 -389.40071 0 235400 -389.40071 -389.40071 -7.5400238e-10 -4.2654607e-09 1.0228987e-07 -1.0028641e-07 -389.40071 0 235500 -389.40071 -389.40071 -2.4451283e-09 -1.1160508e-08 2.9292207e-09 8.9590254e-10 -389.40071 0 235600 -389.40071 -389.40071 -4.2416934e-09 -3.8591924e-09 -3.2682513e-09 -5.5976366e-09 -389.40071 0 235621 -389.40071 -389.40071 -2.1234699e-09 -4.2916953e-09 -9.1969129e-10 -1.1590232e-09 -389.40071 0 Loop time of 0.956134 on 1 procs for 1029 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399313547 -389.400705494 -389.400705494 Force two-norm initial, final = 0.442447 5.80572e-12 Force max component initial, final = 0.404756 5.0933e-12 Final line search alpha, max atom move = 1 5.0933e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75451 | 0.75451 | 0.75451 | 0.0 | 78.91 Neigh | 0.012341 | 0.012341 | 0.012341 | 0.0 | 1.29 Comm | 0.026309 | 0.026309 | 0.026309 | 0.0 | 2.75 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.03 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.12 Other | | 0.1616 | | | 16.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 235621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235621 -389.34451 -389.34451 90.324467 -108.62252 60.220595 319.37532 -389.34451 0 235700 -389.34566 -389.34566 0.4977514 -1.4715246 0.14719268 2.8175861 -389.34566 0 235800 -389.34568 -389.34568 -1.3444222 2.8366495 -2.3653804 -4.5045359 -389.34568 0 235900 -389.34568 -389.34568 1.0667189 1.3887454 0.49023063 1.3211808 -389.34568 0 236000 -389.34568 -389.34568 -0.067929953 0.45527759 -0.84646136 0.18739391 -389.34568 0 236100 -389.34568 -389.34568 -0.00035400184 -0.00036391815 -0.00041850494 -0.00027958244 -389.34568 0 236200 -389.34568 -389.34568 -9.5340225e-07 -7.604667e-06 3.7284269e-06 1.0160334e-06 -389.34568 0 236300 -389.34568 -389.34568 -1.9386709e-07 -3.7384915e-07 -1.828815e-08 -1.8946397e-07 -389.34568 0 236400 -389.34568 -389.34568 -5.6358422e-09 -8.4698378e-09 -1.4536325e-09 -6.9840562e-09 -389.34568 0 236444 -389.34568 -389.34568 -2.135592e-09 -4.7044766e-09 -3.3545825e-09 1.652283e-09 -389.34568 0 Loop time of 0.60731 on 1 procs for 823 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344505222 -389.345678159 -389.345678159 Force two-norm initial, final = 0.423728 7.29696e-12 Force max component initial, final = 0.378967 5.58394e-12 Final line search alpha, max atom move = 1 5.58394e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49919 | 0.49919 | 0.49919 | 0.0 | 82.20 Neigh | 0.017657 | 0.017657 | 0.017657 | 0.0 | 2.91 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 3.47 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.14 Other | | 0.06842 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236444 -389.2904 -389.2904 84.60246 -98.216926 51.203066 300.82124 -389.2904 0 236500 -389.29134 -389.29134 0.073141925 23.544391 -34.458599 11.133633 -389.29134 0 236600 -389.29139 -389.29139 -2.1518069 -2.2441473 -2.3314739 -1.8797996 -389.29139 0 236700 -389.29139 -389.29139 0.20582938 0.39103454 0.032791636 0.19366198 -389.29139 0 236800 -389.29139 -389.29139 0.0099843154 0.18314459 0.045768773 -0.19896041 -389.29139 0 236900 -389.29139 -389.29139 -0.0025211403 0.0025264538 0.0060345729 -0.016124448 -389.29139 0 237000 -389.29139 -389.29139 -3.4280601e-05 -0.00015587646 2.4105623e-05 2.8929036e-05 -389.29139 0 237033 -389.29139 -389.29139 0.00072819663 0.00070514527 0.00083377892 0.0006456657 -389.29139 0 Loop time of 0.433619 on 1 procs for 589 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290402835 -389.291388723 -389.291388723 Force two-norm initial, final = 0.395496 1.50737e-06 Force max component initial, final = 0.35699 9.89597e-07 Final line search alpha, max atom move = 1 9.89597e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35053 | 0.35053 | 0.35053 | 0.0 | 80.84 Neigh | 0.020418 | 0.020418 | 0.020418 | 0.0 | 4.71 Comm | 0.014905 | 0.014905 | 0.014905 | 0.0 | 3.44 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.13 Other | | 0.04707 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237033 -389.24191 -389.24191 105.38748 -25.95602 42.766012 299.35246 -389.24191 0 237100 -389.2428 -389.2428 -7.2140301 -11.46035 4.2827478 -14.464489 -389.2428 0 237200 -389.24281 -389.24281 0.4844549 0.93165106 1.1517587 -0.63004502 -389.24281 0 237300 -389.24281 -389.24281 0.75425287 0.072955659 0.73863424 1.4511687 -389.24281 0 237400 -389.24281 -389.24281 0.21378514 0.24173265 0.29025407 0.10936871 -389.24281 0 237500 -389.24281 -389.24281 0.063576861 0.050204506 0.11591801 0.024608068 -389.24281 0 237600 -389.24281 -389.24281 0.066412902 0.17229416 -0.018047226 0.044991776 -389.24281 0 237700 -389.24281 -389.24281 0.0066019007 0.0036875689 0.0064066695 0.0097114636 -389.24281 0 237800 -389.24281 -389.24281 1.4128846e-05 -0.00049901394 0.00062915196 -8.7751472e-05 -389.24281 0 237900 -389.24281 -389.24281 -5.761328e-07 -1.3316374e-06 -1.0340015e-08 -3.8642095e-07 -389.24281 0 238000 -389.24281 -389.24281 -1.2584985e-08 2.0105679e-08 -2.1118795e-08 -3.6741838e-08 -389.24281 0 238009 -389.24281 -389.24281 1.6617677e-08 7.236617e-09 1.6771545e-08 2.5844869e-08 -389.24281 0 Loop time of 0.679855 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241907919 -389.242814437 -389.242814437 Force two-norm initial, final = 0.374349 3.8352e-11 Force max component initial, final = 0.355285 3.06697e-11 Final line search alpha, max atom move = 1 3.06697e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56361 | 0.56361 | 0.56361 | 0.0 | 82.90 Neigh | 0.017866 | 0.017866 | 0.017866 | 0.0 | 2.63 Comm | 0.023021 | 0.023021 | 0.023021 | 0.0 | 3.39 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.03 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.15 Other | | 0.07415 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238009 -389.20171 -389.20171 111.52558 21.0296 30.633776 282.91337 -389.20171 0 238100 -389.20245 -389.20245 -4.3515446 -0.34043982 -0.29598056 -12.418213 -389.20245 0 238200 -389.20245 -389.20245 -0.84865941 -0.83755565 -1.2942995 -0.41412306 -389.20245 0 238300 -389.20245 -389.20245 -0.3562646 -0.45319588 -0.044992775 -0.57060516 -389.20245 0 238400 -389.20245 -389.20245 -1.1146366 -0.91045016 -0.9618816 -1.4715779 -389.20245 0 238500 -389.20245 -389.20245 -0.0011527457 -0.0031330295 0.0031958712 -0.0035210788 -389.20245 0 238548 -389.20245 -389.20245 -0.0098202516 -0.025819403 7.2455402e-05 -0.0037138074 -389.20245 0 Loop time of 0.406932 on 1 procs for 539 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201709469 -389.202453205 -389.202453205 Force two-norm initial, final = 0.349943 3.13049e-05 Force max component initial, final = 0.335821 3.06523e-05 Final line search alpha, max atom move = 1 3.06523e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33476 | 0.33476 | 0.33476 | 0.0 | 82.26 Neigh | 0.011688 | 0.011688 | 0.011688 | 0.0 | 2.87 Comm | 0.014025 | 0.014025 | 0.014025 | 0.0 | 3.45 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.14 Other | | 0.04579 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 28 Dangerous builds = 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 : 238548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238548 -389.17158 -389.17158 127.8006 74.186877 36.56941 272.64552 -389.17158 0 238600 -389.17218 -389.17218 -3.2370067 14.837964 -14.343091 -10.205894 -389.17218 0 238700 -389.17221 -389.17221 -0.033787553 -0.22636785 0.33582833 -0.21082313 -389.17221 0 238800 -389.17221 -389.17221 0.00036269024 0.002419743 0.0032156478 -0.00454732 -389.17221 0 238900 -389.17221 -389.17221 2.7285561e-05 0.00034156191 8.3502087e-05 -0.00034320731 -389.17221 0 239000 -389.17221 -389.17221 -3.1384659e-07 -6.5406826e-07 -5.3600543e-07 2.4853392e-07 -389.17221 0 239100 -389.17221 -389.17221 -1.0789771e-08 -1.0545748e-08 -9.877294e-09 -1.1946272e-08 -389.17221 0 239136 -389.17221 -389.17221 -6.8540554e-10 -2.5491323e-09 1.1758216e-09 -6.829059e-10 -389.17221 0 Loop time of 0.41893 on 1 procs for 588 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171579984 -389.172207727 -389.172207727 Force two-norm initial, final = 0.346304 5.30336e-12 Force max component initial, final = 0.323683 3.02667e-12 Final line search alpha, max atom move = 1 3.02667e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33607 | 0.33607 | 0.33607 | 0.0 | 80.22 Neigh | 0.022286 | 0.022286 | 0.022286 | 0.0 | 5.32 Comm | 0.014697 | 0.014697 | 0.014697 | 0.0 | 3.51 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.14 Other | | 0.04519 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239136 -389.1519 -389.1519 100.56915 44.320745 29.233746 228.15296 -389.1519 0 239200 -389.15225 -389.15225 2.135997 3.927355 2.8138 -0.33316397 -389.15225 0 239300 -389.15226 -389.15226 0.65029269 0.47609407 0.13775723 1.3370268 -389.15226 0 239400 -389.15226 -389.15226 2.3902702 3.1090827 2.207715 1.8540129 -389.15226 0 239500 -389.15227 -389.15227 0.22434579 0.26413822 1.3849238 -0.97602462 -389.15227 0 239600 -389.15227 -389.15227 0.1983118 0.32569703 0.13069372 0.13854466 -389.15227 0 239700 -389.15227 -389.15227 0.75204601 0.05783512 0.50934657 1.6889563 -389.15227 0 239800 -389.15227 -389.15227 0.099759642 0.057829375 0.10129059 0.14015896 -389.15227 0 239900 -389.15227 -389.15227 0.00054932676 0.00065129285 -0.0012982788 0.0022949662 -389.15227 0 240000 -389.15227 -389.15227 0.0028895159 0.0033282703 0.0022559691 0.0030843083 -389.15227 0 240100 -389.15227 -389.15227 2.9128219e-06 -8.574518e-06 -5.2409557e-05 6.972254e-05 -389.15227 0 240200 -389.15227 -389.15227 4.7389827e-07 4.8100495e-07 4.8513551e-07 4.5555434e-07 -389.15227 0 240300 -389.15227 -389.15227 -1.0815653e-08 2.4350943e-08 2.2746236e-08 -7.9544137e-08 -389.15227 0 240358 -389.15227 -389.15227 5.5304483e-09 8.3359272e-10 1.1646632e-08 4.1111203e-09 -389.15227 0 Loop time of 0.868473 on 1 procs for 1222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151897648 -389.152266831 -389.152266831 Force two-norm initial, final = 0.282359 1.53037e-11 Force max component initial, final = 0.270912 1.38329e-11 Final line search alpha, max atom move = 1 1.38329e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72299 | 0.72299 | 0.72299 | 0.0 | 83.25 Neigh | 0.016774 | 0.016774 | 0.016774 | 0.0 | 1.93 Comm | 0.029859 | 0.029859 | 0.029859 | 0.0 | 3.44 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.15 Other | | 0.09732 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240358 -389.14102 -389.14102 70.877444 18.944389 6.9495127 186.73843 -389.14102 0 240400 -389.14121 -389.14121 2.9594378 2.4377759 2.9464173 3.4941203 -389.14121 0 240500 -389.14123 -389.14123 -0.82142509 -0.15576799 -1.0178652 -1.2906421 -389.14123 0 240600 -389.14123 -389.14123 -0.11076432 -0.0064221427 -0.14580884 -0.18006199 -389.14123 0 240700 -389.14123 -389.14123 -0.029756305 -0.022823392 0.00015551413 -0.066601035 -389.14123 0 240800 -389.14123 -389.14123 -0.00032591245 0.0034615729 -0.00088300798 -0.0035563023 -389.14123 0 240900 -389.14123 -389.14123 -9.9551557e-05 -0.00014499702 -0.00015425684 5.9919491e-07 -389.14123 0 241000 -389.14123 -389.14123 6.0501808e-06 4.8748783e-06 1.9894248e-06 1.1286239e-05 -389.14123 0 241100 -389.14123 -389.14123 6.4087881e-08 9.1482484e-08 6.6776032e-08 3.4005128e-08 -389.14123 0 241200 -389.14123 -389.14123 1.2295133e-09 5.4356311e-10 9.2527843e-11 3.052449e-09 -389.14123 0 241248 -389.14123 -389.14123 2.5220361e-09 -1.2369129e-09 1.4455445e-09 7.3574767e-09 -389.14123 0 Loop time of 0.638973 on 1 procs for 890 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141019195 -389.141229095 -389.141229095 Force two-norm initial, final = 0.224638 9.4586e-12 Force max component initial, final = 0.22177 8.73681e-12 Final line search alpha, max atom move = 1 8.73681e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52832 | 0.52832 | 0.52832 | 0.0 | 82.68 Neigh | 0.016905 | 0.016905 | 0.016905 | 0.0 | 2.65 Comm | 0.021793 | 0.021793 | 0.021793 | 0.0 | 3.41 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.14 Other | | 0.0709 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241248 -389.13911 -389.13911 33.434803 -29.558013 -13.449461 143.31188 -389.13911 0 241300 -389.13923 -389.13923 -1.5019159 -6.3608146 -1.0132509 2.8683177 -389.13923 0 241400 -389.13924 -389.13924 -0.49966003 -0.70071051 -0.4010811 -0.39718847 -389.13924 0 241500 -389.13924 -389.13924 -0.41870631 -0.30516198 -0.92381171 -0.027145241 -389.13924 0 241600 -389.13924 -389.13924 -0.020318385 -0.48689627 0.26409443 0.16184669 -389.13924 0 241700 -389.13924 -389.13924 -0.00060545866 -0.00060445682 -8.4824767e-05 -0.0011270944 -389.13924 0 241725 -389.13924 -389.13924 0.00017337432 0.000299728 -9.0775489e-06 0.0002294725 -389.13924 0 Loop time of 0.330771 on 1 procs for 477 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.139109882 -389.139235585 -389.139235585 Force two-norm initial, final = 0.175589 5.64989e-07 Force max component initial, final = 0.170216 3.56043e-07 Final line search alpha, max atom move = 1 3.56043e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26821 | 0.26821 | 0.26821 | 0.0 | 81.09 Neigh | 0.014871 | 0.014871 | 0.014871 | 0.0 | 4.50 Comm | 0.011496 | 0.011496 | 0.011496 | 0.0 | 3.48 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.03 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.14 Other | | 0.03564 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 36 Dangerous builds = 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 : 241725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241725 -389.1466 -389.1466 1.793176 -49.985318 -28.002794 83.36764 -389.1466 0 241800 -389.14671 -389.14671 1.2844854 -2.6856586 6.0566303 0.48248459 -389.14671 0 241900 -389.14671 -389.14671 0.12059736 0.11366222 0.26050604 -0.012376172 -389.14671 0 242000 -389.14671 -389.14671 0.0061884804 0.037013976 -0.024504982 0.0060564468 -389.14671 0 242100 -389.14671 -389.14671 2.4106923e-06 1.1621172e-05 -1.277604e-05 8.3869453e-06 -389.14671 0 242149 -389.14671 -389.14671 -1.7982217e-07 9.011785e-07 7.0504589e-07 -2.1456909e-06 -389.14671 0 Loop time of 0.308787 on 1 procs for 424 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.146596136 -389.146706449 -389.146706449 Force two-norm initial, final = 0.125351 1.51406e-08 Force max component initial, final = 0.0990246 2.9511e-09 Final line search alpha, max atom move = 1 2.9511e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25603 | 0.25603 | 0.25603 | 0.0 | 82.91 Neigh | 0.0074508 | 0.0074508 | 0.0074508 | 0.0 | 2.41 Comm | 0.010443 | 0.010443 | 0.010443 | 0.0 | 3.38 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.15 Other | | 0.03431 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 242149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242149 -389.1648 -389.1648 -7.0678009 -48.770018 -15.793686 43.360302 -389.1648 0 242200 -389.16497 -389.16497 -0.35053613 -0.52837911 -0.39401318 -0.12921609 -389.16497 0 242300 -389.16497 -389.16497 -0.41450204 -0.96594587 0.023982906 -0.30154315 -389.16497 0 242400 -389.16497 -389.16497 -0.36812317 -0.066900931 -0.69133464 -0.34613393 -389.16497 0 242500 -389.16497 -389.16497 -0.18853263 -0.11166582 -0.20558775 -0.2483443 -389.16497 0 242600 -389.16497 -389.16497 -0.045201763 -0.005533825 -0.06669974 -0.063371725 -389.16497 0 242700 -389.16497 -389.16497 -0.0001055613 -9.9031548e-05 -9.2444017e-05 -0.00012520833 -389.16497 0 242800 -389.16497 -389.16497 -2.8412874e-05 -2.6248384e-05 -3.9706111e-06 -5.5019627e-05 -389.16497 0 242900 -389.16497 -389.16497 -2.5890931e-08 -8.3027468e-09 -2.8016897e-08 -4.135315e-08 -389.16497 0 243000 -389.16497 -389.16497 -3.8432141e-09 -9.9798101e-09 5.5280211e-10 -2.1026342e-09 -389.16497 0 243100 -389.16497 -389.16497 -3.0042027e-11 2.6749827e-10 -4.0171182e-10 4.4087472e-11 -389.16497 0 243106 -389.16497 -389.16497 -1.791048e-09 -5.7548405e-10 -1.2098205e-09 -3.5878393e-09 -389.16497 0 Loop time of 0.635889 on 1 procs for 957 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164804439 -389.164973207 -389.164973207 Force two-norm initial, final = 0.0951911 4.66196e-12 Force max component initial, final = 0.0579301 4.26126e-12 Final line search alpha, max atom move = 1 4.26126e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53997 | 0.53997 | 0.53997 | 0.0 | 84.92 Neigh | 0.007242 | 0.007242 | 0.007242 | 0.0 | 1.14 Comm | 0.020408 | 0.020408 | 0.020408 | 0.0 | 3.21 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.14 Other | | 0.06718 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 243106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243106 -389.19256 -389.19256 8.0877706 6.3127079 -11.730847 29.681451 -389.19256 0 243200 -389.19277 -389.19277 -0.61684631 -1.7573551 0.53740794 -0.63059175 -389.19277 0 243300 -389.19277 -389.19277 -0.22350346 0.32695522 -0.99141677 -0.0060488261 -389.19277 0 243400 -389.19277 -389.19277 -0.12037843 -0.125233 0.098086116 -0.33398842 -389.19277 0 243500 -389.19277 -389.19277 -0.0036229507 0.0049019754 0.00033378887 -0.016104616 -389.19277 0 243600 -389.19277 -389.19277 -7.2375517e-05 -0.00076984896 -0.00050078445 0.0010535069 -389.19277 0 243700 -389.19277 -389.19277 -1.7988196e-06 -3.2496855e-06 -1.0961672e-06 -1.0506061e-06 -389.19277 0 243800 -389.19277 -389.19277 -3.9650911e-10 1.4880172e-08 -1.2112515e-08 -3.9571844e-09 -389.19277 0 243837 -389.19277 -389.19277 -2.4519988e-09 -2.203535e-09 4.3176082e-09 -9.4700695e-09 -389.19277 0 Loop time of 0.588809 on 1 procs for 731 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.192556189 -389.19276797 -389.19276797 Force two-norm initial, final = 0.0707569 1.40466e-11 Force max component initial, final = 0.0352561 1.12481e-11 Final line search alpha, max atom move = 1 1.12481e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50777 | 0.50777 | 0.50777 | 0.0 | 86.24 Neigh | 0.0068755 | 0.0068755 | 0.0068755 | 0.0 | 1.17 Comm | 0.01694 | 0.01694 | 0.01694 | 0.0 | 2.88 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.13 Other | | 0.05636 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 243837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243837 -389.22822 -389.22822 13.381739 48.090378 -15.402593 7.4574324 -389.22822 0 243900 -389.22847 -389.22847 0.006628687 0.011983169 0.0028681269 0.0050347655 -389.22847 0 244000 -389.22847 -389.22847 -0.00011537351 -0.00035577566 0.00046122939 -0.00045157427 -389.22847 0 244100 -389.22847 -389.22847 8.0085131e-06 5.5913483e-06 1.5855829e-05 2.5783621e-06 -389.22847 0 244199 -389.22847 -389.22847 7.8258268e-07 9.8455873e-07 1.2007939e-06 1.6239537e-07 -389.22847 0 Loop time of 0.272187 on 1 procs for 362 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228217712 -389.228471295 -389.228471295 Force two-norm initial, final = 0.0882881 1.89206e-09 Force max component initial, final = 0.0571233 1.42641e-09 Final line search alpha, max atom move = 1 1.42641e-09 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23718 | 0.23718 | 0.23718 | 0.0 | 87.14 Neigh | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.23 Comm | 0.0077834 | 0.0077834 | 0.0077834 | 0.0 | 2.86 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.13 Other | | 0.02621 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 244199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244199 -389.26861 -389.26861 -16.864343 46.576736 -15.104811 -82.064954 -389.26861 0 244200 -389.26862 -389.26862 47.393888 39.268921 46.364789 56.547953 -389.26862 0 244300 -389.26902 -389.26902 -0.75230609 -1.7123636 -0.43472 -0.10983465 -389.26902 0 244400 -389.26902 -389.26902 -0.66871328 -1.1580425 -0.084735237 -0.76336207 -389.26902 0 244500 -389.26902 -389.26902 -0.26857067 -0.57702131 -0.39274582 0.16405512 -389.26902 0 244600 -389.26902 -389.26902 -0.11525074 -0.10492942 -0.12897072 -0.11185207 -389.26902 0 244700 -389.26902 -389.26902 -0.00013379453 -0.0022511898 0.00017454012 0.0016752661 -389.26902 0 244800 -389.26902 -389.26902 -2.2123417e-05 -3.1360001e-06 -3.0699186e-05 -3.2535066e-05 -389.26902 0 244900 -389.26902 -389.26902 1.3862537e-08 -5.436673e-08 1.7347772e-07 -7.7523379e-08 -389.26902 0 244937 -389.26902 -389.26902 -6.0776858e-09 -2.643346e-09 -5.40715e-09 -1.0182562e-08 -389.26902 0 Loop time of 0.640689 on 1 procs for 738 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268610552 -389.269024858 -389.269024858 Force two-norm initial, final = 0.135913 2.93514e-11 Force max component initial, final = 0.0974808 1.20961e-11 Final line search alpha, max atom move = 1 1.20961e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52688 | 0.52688 | 0.52688 | 0.0 | 82.24 Neigh | 0.02346 | 0.02346 | 0.02346 | 0.0 | 3.66 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 3.03 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.13 Other | | 0.07001 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244937 -389.30818 -389.30818 -52.7025 12.685424 -15.876971 -154.91595 -389.30818 0 245000 -389.30881 -389.30881 -3.7800032 -4.1516182 -3.3046225 -3.883769 -389.30881 0 245100 -389.30882 -389.30882 -0.44379305 -0.026196488 -0.73111165 -0.57407102 -389.30882 0 245200 -389.30882 -389.30882 -0.17398767 -0.46766449 -0.06614148 0.011842972 -389.30882 0 245300 -389.30882 -389.30882 -0.017518991 -0.23541862 -0.12421201 0.30707366 -389.30882 0 245400 -389.30882 -389.30882 -0.00023541075 0.00042123128 -0.00020387335 -0.00092359017 -389.30882 0 245500 -389.30882 -389.30882 -0.00070439077 -0.00063187664 -0.00074184033 -0.00073945536 -389.30882 0 245600 -389.30882 -389.30882 -2.7457418e-07 -6.2689363e-07 -1.9621034e-06 1.7652745e-06 -389.30882 0 245700 -389.30882 -389.30882 -2.9766914e-08 5.314918e-08 1.1289801e-08 -1.5373972e-07 -389.30882 0 245800 -389.30882 -389.30882 2.3520334e-08 2.3766501e-08 3.6669258e-08 1.0125241e-08 -389.30882 0 245860 -389.30882 -389.30882 -1.0818913e-10 -3.2358587e-10 1.4687801e-10 -1.4785954e-10 -389.30882 0 Loop time of 0.765134 on 1 procs for 923 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 = -389.308181464 -389.308821505 -389.308821505 Force two-norm initial, final = 0.203458 1.04857e-12 Force max component initial, final = 0.184009 3.84292e-13 Final line search alpha, max atom move = 1 3.84292e-13 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64745 | 0.64745 | 0.64745 | 0.0 | 84.62 Neigh | 0.012263 | 0.012263 | 0.012263 | 0.0 | 1.60 Comm | 0.021944 | 0.021944 | 0.021944 | 0.0 | 2.87 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.12 Other | | 0.08237 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245860 -389.34075 -389.34075 -102.03651 -52.806597 -23.583357 -229.71957 -389.34075 0 245900 -389.34162 -389.34162 -2.755527 -3.1683402 -8.038441 2.9402002 -389.34162 0 246000 -389.34166 -389.34166 -0.069315297 -0.026296695 0.18870471 -0.3703539 -389.34166 0 246100 -389.34166 -389.34166 0.00026781768 0.012140357 0.003726252 -0.015063156 -389.34166 0 246200 -389.34166 -389.34166 -7.3578497e-05 0.0011963543 -0.0008523389 -0.00056475084 -389.34166 0 246300 -389.34166 -389.34166 -6.1988181e-08 -7.0692746e-08 -8.1162767e-08 -3.4109029e-08 -389.34166 0 246400 -389.34166 -389.34166 -1.2532607e-08 -1.1137014e-08 -5.8979177e-09 -2.056289e-08 -389.34166 0 246428 -389.34166 -389.34166 -2.458111e-08 -1.3678562e-08 -3.0919897e-08 -2.914487e-08 -389.34166 0 Loop time of 0.472811 on 1 procs for 568 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340746283 -389.341663809 -389.341663809 Force two-norm initial, final = 0.295035 5.35326e-11 Force max component initial, final = 0.272833 3.67137e-11 Final line search alpha, max atom move = 1 3.67137e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38027 | 0.38027 | 0.38027 | 0.0 | 80.43 Neigh | 0.022028 | 0.022028 | 0.022028 | 0.0 | 4.66 Comm | 0.02408 | 0.02408 | 0.02408 | 0.0 | 5.09 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.04577 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246428 -389.36095 -389.36095 -143.42141 -105.79395 -25.28277 -299.18751 -389.36095 0 246500 -389.36212 -389.36212 0.60738362 -2.2490274 0.332607 3.7385712 -389.36212 0 246600 -389.36216 -389.36216 -0.62988027 -1.3848517 -1.3192894 0.81450036 -389.36216 0 246700 -389.36216 -389.36216 -1.4466195 -0.53188523 -2.5773094 -1.2306639 -389.36216 0 246800 -389.36216 -389.36216 0.092522878 0.070729788 0.095221692 0.11161715 -389.36216 0 246900 -389.36216 -389.36216 -2.4958246e-05 -0.00079949727 0.0026230642 -0.0018984417 -389.36216 0 246962 -389.36216 -389.36216 0.00062609512 0.0008874819 0.00080707075 0.00018373271 -389.36216 0 Loop time of 0.46843 on 1 procs for 534 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360948858 -389.362163539 -389.362163539 Force two-norm initial, final = 0.386967 2.13338e-06 Force max component initial, final = 0.355273 1.05351e-06 Final line search alpha, max atom move = 1 1.05351e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3876 | 0.3876 | 0.3876 | 0.0 | 82.74 Neigh | 0.016399 | 0.016399 | 0.016399 | 0.0 | 3.50 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 2.84 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.05052 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246962 -389.36552 -389.36552 -120.93177 -103.05395 -10.388397 -249.35296 -389.36552 0 247000 -389.36603 -389.36603 0.71511117 23.103867 -21.414227 0.45569318 -389.36603 0 247100 -389.36613 -389.36613 -7.2402856 -5.0335794 -14.797371 -1.8899061 -389.36613 0 247200 -389.36614 -389.36614 -3.0309228 -5.8495742 0.38704632 -3.6302405 -389.36614 0 247300 -389.36615 -389.36615 -3.0491392 -2.758255 -6.1294176 -0.259745 -389.36615 0 247400 -389.36616 -389.36616 0.1338939 0.076553429 0.33054697 -0.0054187005 -389.36616 0 247500 -389.36616 -389.36616 0.093515695 -0.0038013761 0.54358036 -0.2592319 -389.36616 0 247600 -389.36616 -389.36616 0.071623356 0.090004823 0.069762891 0.055102355 -389.36616 0 247700 -389.36616 -389.36616 0.0076899755 0.008010205 0.0078165035 0.0072432182 -389.36616 0 247800 -389.36616 -389.36616 1.0272084e-05 1.118271e-05 9.7244875e-06 9.9090539e-06 -389.36616 0 247824 -389.36616 -389.36616 7.8065943e-06 8.1904681e-06 7.6394671e-06 7.5898477e-06 -389.36616 0 Loop time of 0.742124 on 1 procs for 862 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36551768 -389.366157011 -389.366157011 Force two-norm initial, final = 0.324506 2.11772e-08 Force max component initial, final = 0.296011 9.72061e-09 Final line search alpha, max atom move = 1 9.72061e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5689 | 0.5689 | 0.5689 | 0.0 | 76.66 Neigh | 0.069106 | 0.069106 | 0.069106 | 0.0 | 9.31 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 3.20 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.12 Other | | 0.07927 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 129 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247824 -389.3463 -389.3463 6.1274243 -47.67665 19.690939 46.367984 -389.3463 0 247900 -389.34659 -389.34659 0.82045077 2.086957 0.86778383 -0.49338847 -389.34659 0 248000 -389.34659 -389.34659 0.16854042 0.089125046 0.28080846 0.13568776 -389.34659 0 248100 -389.34659 -389.34659 0.33231099 0.33850167 -0.18263175 0.84106305 -389.34659 0 248200 -389.34659 -389.34659 -0.021978856 -0.042361601 -0.039133669 0.015558701 -389.34659 0 248300 -389.34659 -389.34659 -1.2879936e-05 0.0001019473 -3.2607045e-05 -0.00010798006 -389.34659 0 248400 -389.34659 -389.34659 5.851913e-06 8.2257334e-06 7.5664258e-06 1.7635799e-06 -389.34659 0 248500 -389.34659 -389.34659 -2.9541948e-09 7.2898656e-09 4.5573252e-08 -6.1725702e-08 -389.34659 0 248547 -389.34659 -389.34659 1.093954e-08 1.2324628e-08 1.5590534e-08 4.9034583e-09 -389.34659 0 Loop time of 0.580594 on 1 procs for 723 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346302846 -389.346588347 -389.346588347 Force two-norm initial, final = 0.104583 2.57964e-11 Force max component initial, final = 0.0565845 1.85026e-11 Final line search alpha, max atom move = 1 1.85026e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48901 | 0.48901 | 0.48901 | 0.0 | 84.23 Neigh | 0.0050323 | 0.0050323 | 0.0050323 | 0.0 | 0.87 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 3.69 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.13 Other | | 0.06428 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 248547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248547 -389.29748 -389.29748 104.34096 -8.560796 52.441794 269.14187 -389.29748 0 248600 -389.29918 -389.29918 9.1825232 -13.024432 27.685221 12.88678 -389.29918 0 248700 -389.2992 -389.2992 2.5460867 1.8113777 2.8473142 2.9795684 -389.2992 0 248800 -389.2992 -389.2992 -0.010478115 0.012234909 -0.0009550758 -0.042714178 -389.2992 0 248900 -389.2992 -389.2992 -0.00045058877 0.04635436 -0.052876723 0.0051705962 -389.2992 0 249000 -389.2992 -389.2992 -2.3426173e-06 2.2267495e-05 1.5570733e-05 -4.4866081e-05 -389.2992 0 249100 -389.2992 -389.2992 1.4809467e-06 2.5533615e-06 -1.5523346e-06 3.4418132e-06 -389.2992 0 249200 -389.2992 -389.2992 1.5733961e-09 1.0136904e-08 -1.2027202e-08 6.6104862e-09 -389.2992 0 249242 -389.2992 -389.2992 -1.2341029e-08 -1.2280428e-08 -1.2422623e-08 -1.2320036e-08 -389.2992 0 Loop time of 0.567497 on 1 procs for 695 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297483142 -389.299204483 -389.299204483 Force two-norm initial, final = 0.358772 2.57165e-11 Force max component initial, final = 0.319435 1.47449e-11 Final line search alpha, max atom move = 1 1.47449e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44332 | 0.44332 | 0.44332 | 0.0 | 78.12 Neigh | 0.017076 | 0.017076 | 0.017076 | 0.0 | 3.01 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 2.91 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.12 Other | | 0.08975 | | | 15.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249242 -389.22115 -389.22115 189.22306 64.322241 71.82678 431.52015 -389.22115 0 249300 -389.22474 -389.22474 -19.076437 -20.824512 -19.6206 -16.784201 -389.22474 0 249400 -389.22479 -389.22479 -0.047980706 -0.70818982 -0.67222932 1.236477 -389.22479 0 249500 -389.22479 -389.22479 -0.017093149 0.073819268 -0.057586167 -0.067512547 -389.22479 0 249600 -389.22479 -389.22479 -8.3975824e-06 0.00014448887 -0.00020356732 3.3885705e-05 -389.22479 0 249700 -389.22479 -389.22479 3.0086826e-06 4.2830227e-06 2.0134863e-06 2.7295388e-06 -389.22479 0 249800 -389.22479 -389.22479 -1.1185659e-09 1.6851274e-09 3.2077617e-09 -8.2485868e-09 -389.22479 0 249875 -389.22479 -389.22479 7.9894449e-10 3.4805041e-09 3.5366748e-10 -1.4373381e-09 -389.22479 0 Loop time of 0.538528 on 1 procs for 633 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.221151484 -389.224792776 -389.224792776 Force two-norm initial, final = 0.570032 4.82858e-12 Force max component initial, final = 0.512239 4.13361e-12 Final line search alpha, max atom move = 1 4.13361e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.428 | 0.428 | 0.428 | 0.0 | 79.48 Neigh | 0.033258 | 0.033258 | 0.033258 | 0.0 | 6.18 Comm | 0.016014 | 0.016014 | 0.016014 | 0.0 | 2.97 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.12 Other | | 0.06049 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249875 -389.12412 -389.12412 292.87119 163.4883 95.413285 619.712 -389.12412 0 249900 -389.12985 -389.12985 -1.1647379 3.0447231 6.3857068 -12.924644 -389.12985 0 250000 -389.13025 -389.13025 3.5335569 4.2304789 2.5019239 3.8682679 -389.13025 0 250100 -389.13025 -389.13025 0.91255463 0.073343295 1.342488 1.3218326 -389.13025 0 250200 -389.13025 -389.13025 0.77111029 -0.13358865 1.5524601 0.89445946 -389.13025 0 250300 -389.13025 -389.13025 0.12575857 0.11174761 0.15101565 0.11451246 -389.13025 0 250400 -389.13025 -389.13025 -1.1470784e-05 -0.00032096157 0.00040585954 -0.00011931032 -389.13025 0 250500 -389.13025 -389.13025 -2.3006569e-05 -2.759424e-05 -1.0125695e-05 -3.1299771e-05 -389.13025 0 250600 -389.13025 -389.13025 -1.7275012e-07 4.2676714e-06 -4.7510782e-06 -3.4843544e-08 -389.13025 0 250700 -389.13025 -389.13025 1.9964318e-09 9.4132638e-09 2.5907161e-09 -6.0146844e-09 -389.13025 0 250800 -389.13025 -389.13025 3.2424811e-09 4.0723512e-09 1.2426292e-09 4.4124629e-09 -389.13025 0 250843 -389.13025 -389.13025 -9.1107005e-10 -3.2858406e-10 3.533947e-11 -2.4399655e-09 -389.13025 0 Loop time of 0.840614 on 1 procs for 968 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124120238 -389.130248671 -389.130248671 Force two-norm initial, final = 0.819913 3.20101e-12 Force max component initial, final = 0.735841 2.89697e-12 Final line search alpha, max atom move = 1 2.89697e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68804 | 0.68804 | 0.68804 | 0.0 | 81.85 Neigh | 0.036171 | 0.036171 | 0.036171 | 0.0 | 4.30 Comm | 0.035886 | 0.035886 | 0.035886 | 0.0 | 4.27 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.12 Other | | 0.07932 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250843 -389.01658 -389.01658 363.19718 234.28537 109.89081 745.41537 -389.01658 0 250900 -389.02452 -389.02452 -8.3782142 -15.990609 -7.1365327 -2.0075011 -389.02452 0 251000 -389.02467 -389.02467 -0.61704706 -1.7377982 -2.8670053 2.7536623 -389.02467 0 251100 -389.02467 -389.02467 -0.088454936 -0.080162327 -0.028375094 -0.15682739 -389.02467 0 251200 -389.02467 -389.02467 -0.33028209 0.089632514 0.23955668 -1.3200355 -389.02467 0 251300 -389.02467 -389.02467 -0.011325721 -0.013805632 -0.0090855564 -0.011085974 -389.02467 0 251400 -389.02467 -389.02467 -0.00045202906 -0.00054298415 -0.00045859919 -0.00035450383 -389.02467 0 251500 -389.02467 -389.02467 -3.3842482e-07 -3.5660416e-07 -3.9811716e-07 -2.6055314e-07 -389.02467 0 251600 -389.02467 -389.02467 1.7579647e-08 5.7878368e-08 5.8457051e-08 -6.3596477e-08 -389.02467 0 251700 -389.02467 -389.02467 3.798459e-09 1.5023615e-09 4.4604129e-09 5.4326028e-09 -389.02467 0 251780 -389.02467 -389.02467 1.8503454e-09 -1.5820132e-09 6.7686612e-09 3.6438805e-10 -389.02467 0 Loop time of 0.774432 on 1 procs for 937 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016584507 -389.024670428 -389.024670428 Force two-norm initial, final = 0.990126 1.05682e-11 Force max component initial, final = 0.885491 8.04454e-12 Final line search alpha, max atom move = 1 8.04454e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61276 | 0.61276 | 0.61276 | 0.0 | 79.12 Neigh | 0.036508 | 0.036508 | 0.036508 | 0.0 | 4.71 Comm | 0.031924 | 0.031924 | 0.031924 | 0.0 | 4.12 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.12 Other | | 0.09214 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251780 -388.9066 -388.9066 403.51936 269.29546 135.35448 805.90815 -388.9066 0 251800 -388.91486 -388.91486 -6.5810657 -2.0587394 -0.8866156 -16.797842 -388.91486 0 251900 -388.91588 -388.91588 2.1879036 2.5588171 2.408651 1.5962426 -388.91588 0 252000 -388.91588 -388.91588 0.032808043 -0.33933906 0.31912434 0.11863885 -388.91588 0 252100 -388.91588 -388.91588 0.22287836 0.19326904 0.029131969 0.44623406 -388.91588 0 252200 -388.91588 -388.91588 0.0013443011 -0.0041054677 0.00054362568 0.0075947453 -388.91588 0 252300 -388.91588 -388.91588 -2.0290381e-06 -1.1303411e-06 -7.1776775e-06 2.2209045e-06 -388.91588 0 252400 -388.91588 -388.91588 2.4793464e-06 2.6202892e-06 2.4367535e-06 2.3809966e-06 -388.91588 0 252500 -388.91588 -388.91588 1.0162242e-07 8.8024393e-08 1.0997343e-07 1.0686945e-07 -388.91588 0 252513 -388.91588 -388.91588 3.0449697e-08 7.3263195e-09 4.7689833e-08 3.633294e-08 -388.91588 0 Loop time of 0.575494 on 1 procs for 733 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 = -388.906600893 -388.915880743 -388.915880743 Force two-norm initial, final = 1.07442 7.30705e-11 Force max component initial, final = 0.957888 5.67177e-11 Final line search alpha, max atom move = 1 5.67177e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47254 | 0.47254 | 0.47254 | 0.0 | 82.11 Neigh | 0.022826 | 0.022826 | 0.022826 | 0.0 | 3.97 Comm | 0.024348 | 0.024348 | 0.024348 | 0.0 | 4.23 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.13 Other | | 0.0549 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252513 -388.80254 -388.80254 429.28827 299.54019 157.72678 830.59785 -388.80254 0 252600 -388.81267 -388.81267 0.12388202 2.4978069 1.4799305 -3.6060914 -388.81267 0 252700 -388.81272 -388.81272 1.188782 2.4676432 0.38842897 0.71027393 -388.81272 0 252800 -388.81273 -388.81273 1.0439427 1.3058362 2.0038232 -0.17783118 -388.81273 0 252900 -388.81274 -388.81274 0.56222521 1.2936204 -1.2628065 1.6558617 -388.81274 0 253000 -388.81274 -388.81274 0.35015954 0.61712495 0.14747925 0.28587444 -388.81274 0 253100 -388.81274 -388.81274 0.22102959 0.0027972878 0.42622326 0.23406822 -388.81274 0 253200 -388.81274 -388.81274 0.080380972 0.17986773 -0.035461257 0.096736437 -388.81274 0 253300 -388.81274 -388.81274 0.0072128336 0.005091662 0.010237263 0.0063095752 -388.81274 0 253400 -388.81274 -388.81274 -1.0231664e-05 -4.0315484e-05 1.6628614e-06 7.9576318e-06 -388.81274 0 253500 -388.81274 -388.81274 -3.2655039e-07 2.3503827e-07 1.6868642e-06 -2.9015536e-06 -388.81274 0 253600 -388.81274 -388.81274 1.4316855e-08 -2.3923036e-08 4.0022689e-08 2.6850913e-08 -388.81274 0 253684 -388.81274 -388.81274 -2.6803432e-09 7.4257153e-10 8.4913119e-10 -9.6327324e-09 -388.81274 0 Loop time of 0.924222 on 1 procs for 1171 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.802536364 -388.812742842 -388.812742842 Force two-norm initial, final = 1.11539 1.2696e-11 Force max component initial, final = 0.987895 1.14572e-11 Final line search alpha, max atom move = 1 1.14572e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75548 | 0.75548 | 0.75548 | 0.0 | 81.74 Neigh | 0.041726 | 0.041726 | 0.041726 | 0.0 | 4.51 Comm | 0.032855 | 0.032855 | 0.032855 | 0.0 | 3.55 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.12 Other | | 0.09287 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253684 -388.7124 -388.7124 432.99568 324.86058 159.61222 814.51424 -388.7124 0 253700 -388.72118 -388.72118 36.687209 -37.100767 19.689103 127.47329 -388.72118 0 253800 -388.72292 -388.72292 4.064508 10.629014 -15.269337 16.833847 -388.72292 0 253900 -388.72293 -388.72293 -0.70797313 -0.87851462 -0.91050888 -0.33489591 -388.72293 0 254000 -388.72293 -388.72293 -0.43579468 -0.65609465 -0.25338195 -0.39790744 -388.72293 0 254100 -388.72293 -388.72293 0.015847312 0.0078917763 -0.14641648 0.18606664 -388.72293 0 254200 -388.72293 -388.72293 -0.045026005 -0.14168639 -0.11096286 0.11757124 -388.72293 0 254300 -388.72293 -388.72293 -0.050999238 -0.097579353 -0.097037809 0.041619448 -388.72293 0 254400 -388.72293 -388.72293 -0.00014037212 0.0027883592 0.0020298853 -0.0052393608 -388.72293 0 254500 -388.72293 -388.72293 3.0273099e-06 4.7905307e-05 -0.00013054122 9.1717843e-05 -388.72293 0 254600 -388.72293 -388.72293 2.3751885e-07 1.6184718e-07 2.0956671e-07 3.4114267e-07 -388.72293 0 254700 -388.72293 -388.72293 -6.0755032e-08 3.9371358e-08 -1.1160642e-07 -1.1003003e-07 -388.72293 0 254750 -388.72293 -388.72293 4.2610083e-09 6.9140131e-09 5.4515624e-10 5.3238556e-09 -388.72293 0 Loop time of 0.837341 on 1 procs for 1066 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.712395683 -388.722930054 -388.722930054 Force two-norm initial, final = 1.10466 1.918e-11 Force max component initial, final = 0.969528 8.23651e-12 Final line search alpha, max atom move = 1 8.23651e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66518 | 0.66518 | 0.66518 | 0.0 | 79.44 Neigh | 0.045933 | 0.045933 | 0.045933 | 0.0 | 5.49 Comm | 0.035273 | 0.035273 | 0.035273 | 0.0 | 4.21 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.12 Other | | 0.08972 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254750 -388.64005 -388.64005 367.90217 301.15511 106.25129 696.3001 -388.64005 0 254800 -388.64881 -388.64881 52.040547 88.382113 50.40694 17.332587 -388.64881 0 254900 -388.64912 -388.64912 0.3595222 0.50714231 1.3648011 -0.79337682 -388.64912 0 255000 -388.64913 -388.64913 0.24957224 0.23979648 0.42152352 0.087396716 -388.64913 0 255100 -388.64913 -388.64913 0.13772107 0.21687088 0.066579311 0.12971301 -388.64913 0 255200 -388.64913 -388.64913 -0.014856053 -0.0075045304 0.087917428 -0.12498106 -388.64913 0 255300 -388.64913 -388.64913 0.00032329118 -0.00061189309 0.00045549237 0.0011262743 -388.64913 0 255400 -388.64913 -388.64913 -1.0174339e-05 -1.3309754e-05 1.3899088e-06 -1.8603171e-05 -388.64913 0 255457 -388.64913 -388.64913 -2.7205228e-08 1.9399961e-08 1.4942135e-07 -2.5043699e-07 -388.64913 0 Loop time of 0.524383 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.640046275 -388.649126842 -388.649126842 Force two-norm initial, final = 0.949447 1.1455e-09 Force max component initial, final = 0.82953 2.98336e-10 Final line search alpha, max atom move = 1 2.98336e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41645 | 0.41645 | 0.41645 | 0.0 | 79.42 Neigh | 0.033171 | 0.033171 | 0.033171 | 0.0 | 6.33 Comm | 0.01869 | 0.01869 | 0.01869 | 0.0 | 3.56 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.14 Other | | 0.05514 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255457 -388.58522 -388.58522 347.30537 337.79471 86.359545 617.76187 -388.58522 0 255500 -388.59465 -388.59465 17.360862 10.787229 24.728765 16.566592 -388.59465 0 255600 -388.59581 -388.59581 -1.0187836 -6.3311511 4.618947 -1.3441467 -388.59581 0 255700 -388.59587 -388.59587 0.64609205 0.70390581 0.41021374 0.82415662 -388.59587 0 255800 -388.59587 -388.59587 1.4095535 1.6706443 0.73072171 1.8272944 -388.59587 0 255900 -388.59587 -388.59587 0.5895389 0.45609601 0.71879117 0.59372952 -388.59587 0 256000 -388.59587 -388.59587 0.24167072 0.2529149 0.25032371 0.22177355 -388.59587 0 256100 -388.59587 -388.59587 0.0098576506 0.035175934 0.011934031 -0.017537014 -388.59587 0 256200 -388.59587 -388.59587 -0.0382354 -0.034969901 -0.041006524 -0.038729775 -388.59587 0 256300 -388.59587 -388.59587 -0.00018777528 -5.558419e-05 -0.00032139075 -0.00018635089 -388.59587 0 256400 -388.59587 -388.59587 -5.1155366e-08 8.2101863e-07 -8.0850152e-07 -1.6598321e-07 -388.59587 0 256500 -388.59587 -388.59587 -5.255389e-09 -6.228831e-10 -5.4610201e-09 -9.6822636e-09 -388.59587 0 256542 -388.59587 -388.59587 -6.5495448e-09 -4.8796963e-09 -6.7467893e-09 -8.0221488e-09 -388.59587 0 Loop time of 0.750311 on 1 procs for 1085 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.585222556 -388.595870898 -388.595870898 Force two-norm initial, final = 0.875644 1.49872e-11 Force max component initial, final = 0.736584 9.56243e-12 Final line search alpha, max atom move = 1 9.56243e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60635 | 0.60635 | 0.60635 | 0.0 | 80.81 Neigh | 0.038804 | 0.038804 | 0.038804 | 0.0 | 5.17 Comm | 0.026036 | 0.026036 | 0.026036 | 0.0 | 3.47 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.14 Other | | 0.07788 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256542 -388.56047 -388.56047 314.22286 378.50761 66.992173 497.1688 -388.56047 0 256600 -388.57189 -388.57189 -51.187947 106.69336 -268.52278 8.2655731 -388.57189 0 256700 -388.57423 -388.57423 11.450713 12.721453 10.635655 10.99503 -388.57423 0 256800 -388.5743 -388.5743 0.13716768 -0.040903288 1.0685654 -0.61615908 -388.5743 0 256900 -388.57431 -388.57431 -0.21203363 -0.18577959 -0.27592181 -0.17439948 -388.57431 0 257000 -388.57431 -388.57431 0.013298818 0.018437291 0.010664949 0.010794214 -388.57431 0 257100 -388.57431 -388.57431 -0.00064277535 -7.6231961e-05 -0.00062178359 -0.0012303105 -388.57431 0 257200 -388.57431 -388.57431 9.9257872e-06 7.3351391e-06 3.2175473e-05 -9.7332501e-06 -388.57431 0 257272 -388.57431 -388.57431 -1.5961055e-06 -1.3115846e-05 8.3642152e-06 -3.6685463e-08 -388.57431 0 Loop time of 0.545074 on 1 procs for 730 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.560470484 -388.574307425 -388.574307425 Force two-norm initial, final = 0.770257 1.86873e-08 Force max component initial, final = 0.593537 1.56841e-08 Final line search alpha, max atom move = 1 1.56841e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42656 | 0.42656 | 0.42656 | 0.0 | 78.26 Neigh | 0.041925 | 0.041925 | 0.041925 | 0.0 | 7.69 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 3.56 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.13 Other | | 0.05636 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 109 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257272 -388.56804 -388.56804 278.55521 329.8844 68.407248 437.37399 -388.56804 0 257300 -388.57302 -388.57302 -143.91078 -244.4264 -168.29302 -19.012906 -388.57302 0 257400 -388.57474 -388.57474 -3.9944624 -2.8855488 -2.7659683 -6.3318701 -388.57474 0 257500 -388.57488 -388.57488 -5.4460469 -5.9701952 -6.7724441 -3.5955014 -388.57488 0 257600 -388.57491 -388.57491 -4.7536748 -1.3361369 -7.8510155 -5.0738722 -388.57491 0 257700 -388.57497 -388.57497 -1.4740289 -0.95175644 -1.2181316 -2.2521986 -388.57497 0 257800 -388.57497 -388.57497 0.021755954 0.034223325 0.022532368 0.0085121689 -388.57497 0 257817 -388.57497 -388.57497 -0.0050289272 -0.00056950896 -0.0044550472 -0.010062225 -388.57497 0 Loop time of 0.442038 on 1 procs for 545 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.568036567 -388.574969985 -388.574969985 Force two-norm initial, final = 0.672486 2.14799e-05 Force max component initial, final = 0.523078 1.20336e-05 Final line search alpha, max atom move = 1 1.20336e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31948 | 0.31948 | 0.31948 | 0.0 | 72.27 Neigh | 0.063055 | 0.063055 | 0.063055 | 0.0 | 14.26 Comm | 0.017159 | 0.017159 | 0.017159 | 0.0 | 3.88 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.12 Other | | 0.04173 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 168 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257817 -388.58048 -388.58048 179.82925 210.94849 56.054956 272.48432 -388.58048 0 257900 -388.58259 -388.58259 -4.7967543 -41.649551 16.471383 10.787905 -388.58259 0 258000 -388.58271 -388.58271 3.042407 4.8695212 2.1844813 2.0732184 -388.58271 0 258100 -388.58272 -388.58272 1.1422293 0.58636799 1.4634033 1.3769167 -388.58272 0 258200 -388.58272 -388.58272 0.099793301 0.056059971 0.26647045 -0.023150512 -388.58272 0 258300 -388.58272 -388.58272 -0.0064063103 -0.018736188 -0.0033173291 0.0028345867 -388.58272 0 258400 -388.58272 -388.58272 0.00049027539 0.0003397254 0.00038436571 0.00074673507 -388.58272 0 258500 -388.58272 -388.58272 7.032622e-05 4.8131106e-05 2.6713453e-05 0.0001361341 -388.58272 0 258600 -388.58272 -388.58272 2.1738157e-09 1.1739152e-08 4.3125773e-09 -9.5302817e-09 -388.58272 0 258666 -388.58272 -388.58272 7.7387281e-10 3.429803e-09 -5.7601946e-10 -5.3216508e-10 -388.58272 0 Loop time of 0.588794 on 1 procs for 849 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.580483809 -388.582722345 -388.582722345 Force two-norm initial, final = 0.424936 8.96694e-12 Force max component initial, final = 0.32628 4.10921e-12 Final line search alpha, max atom move = 1 4.10921e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46984 | 0.46984 | 0.46984 | 0.0 | 79.80 Neigh | 0.036037 | 0.036037 | 0.036037 | 0.0 | 6.12 Comm | 0.020833 | 0.020833 | 0.020833 | 0.0 | 3.54 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.13 Other | | 0.06115 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258666 -388.58704 -388.58704 61.408749 67.771343 23.484054 92.970851 -388.58704 0 258700 -388.58724 -388.58724 23.485568 28.51227 6.1908229 35.753612 -388.58724 0 258800 -388.58726 -388.58726 -0.62680641 -0.60226932 -1.279228 0.0010780823 -388.58726 0 258900 -388.58726 -388.58726 -1.2734237 -2.5211655 -0.86761348 -0.43149215 -388.58726 0 259000 -388.58726 -388.58726 -0.4894005 -0.18965899 -0.27063759 -1.0079049 -388.58726 0 259100 -388.58726 -388.58726 0.00029794874 -0.0037810601 -0.014164152 0.018839059 -388.58726 0 259200 -388.58726 -388.58726 4.5802924e-05 4.0250269e-05 3.9541464e-05 5.7617039e-05 -388.58726 0 259300 -388.58726 -388.58726 -2.8215307e-08 -2.1598916e-08 -4.5197138e-08 -1.7849868e-08 -388.58726 0 259400 -388.58726 -388.58726 -4.205924e-10 -1.1370666e-09 -2.0980793e-10 8.509733e-11 -388.58726 0 259500 -388.58726 -388.58726 -1.0330793e-09 -2.1844041e-10 -1.3175785e-09 -1.5632191e-09 -388.58726 0 259534 -388.58726 -388.58726 2.8229187e-10 3.2460263e-09 -2.8741336e-10 -2.1117373e-09 -388.58726 0 Loop time of 0.56433 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.58703611 -388.587263475 -388.587263475 Force two-norm initial, final = 0.143205 4.90299e-12 Force max component initial, final = 0.111402 3.89014e-12 Final line search alpha, max atom move = 1 3.89014e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46842 | 0.46842 | 0.46842 | 0.0 | 83.00 Neigh | 0.015479 | 0.015479 | 0.015479 | 0.0 | 2.74 Comm | 0.019127 | 0.019127 | 0.019127 | 0.0 | 3.39 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.14 Other | | 0.06036 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259534 -388.58564 -388.58564 -44.605081 -32.308551 -13.516539 -87.990154 -388.58564 0 259600 -388.58577 -388.58577 -0.96374684 -2.7967812 1.7745792 -1.8690384 -388.58577 0 259700 -388.58577 -388.58577 -0.9955425 -1.8856827 -1.1688525 0.067907663 -388.58577 0 259800 -388.58578 -388.58578 -1.1618662 -1.6291953 -2.0123602 0.15595698 -388.58578 0 259900 -388.58578 -388.58578 -0.055248593 -0.71649987 -0.23669286 0.78744695 -388.58578 0 260000 -388.58578 -388.58578 -0.0028387665 -0.0032177712 -0.0024702362 -0.0028282923 -388.58578 0 260064 -388.58578 -388.58578 -6.2449979e-06 -0.00031019451 0.00014826755 0.00014319197 -388.58578 0 Loop time of 0.341797 on 1 procs for 530 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.585640244 -388.585775581 -388.585775581 Force two-norm initial, final = 0.114772 4.52574e-07 Force max component initial, final = 0.105455 3.71708e-07 Final line search alpha, max atom move = 1 3.71708e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28308 | 0.28308 | 0.28308 | 0.0 | 82.82 Neigh | 0.0095346 | 0.0095346 | 0.0095346 | 0.0 | 2.79 Comm | 0.011751 | 0.011751 | 0.011751 | 0.0 | 3.44 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.14 Other | | 0.03688 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 260064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260064 -388.57835 -388.57835 -131.69989 -128.88649 -47.583396 -218.62979 -388.57835 0 260100 -388.57938 -388.57938 20.124162 26.550026 57.609816 -23.787356 -388.57938 0 260200 -388.57956 -388.57956 -2.8712304 -3.4873961 -3.1359183 -1.9903769 -388.57956 0 260300 -388.57956 -388.57956 0.010139286 -0.21315632 0.063087831 0.18048635 -388.57956 0 260400 -388.57956 -388.57956 -0.0079043022 -0.0092100181 -0.0069329128 -0.0075699756 -388.57956 0 260500 -388.57956 -388.57956 7.7685214e-06 1.6962724e-05 1.391866e-05 -7.5758192e-06 -388.57956 0 260600 -388.57956 -388.57956 -9.4020827e-09 -9.6826188e-09 -9.347673e-09 -9.1759564e-09 -388.57956 0 260628 -388.57956 -388.57956 -4.9308967e-09 -4.8683472e-09 -4.6270547e-09 -5.2972881e-09 -388.57956 0 Loop time of 0.380095 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57834732 -388.579559394 -388.579559394 Force two-norm initial, final = 0.314258 1.08584e-11 Force max component initial, final = 0.261984 6.34753e-12 Final line search alpha, max atom move = 1 6.34753e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30729 | 0.30729 | 0.30729 | 0.0 | 80.85 Neigh | 0.018472 | 0.018472 | 0.018472 | 0.0 | 4.86 Comm | 0.013384 | 0.013384 | 0.013384 | 0.0 | 3.52 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.04 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.13 Other | | 0.0403 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260628 -388.5715 -388.5715 -238.11556 -280.10723 -71.875935 -362.36352 -388.5715 0 260700 -388.5752 -388.5752 17.243841 -32.068759 51.410937 32.389346 -388.5752 0 260800 -388.57553 -388.57553 3.8845855 2.3174422 6.4348899 2.9014246 -388.57553 0 260900 -388.57553 -388.57553 2.3156319 2.5256531 2.2853328 2.1359098 -388.57553 0 261000 -388.57554 -388.57554 -0.43705244 -1.2066914 -0.53385374 0.42938777 -388.57554 0 261100 -388.57555 -388.57555 -0.72883036 -0.9404413 -0.86017848 -0.38587129 -388.57555 0 261200 -388.57555 -388.57555 -0.56044563 -0.86050104 -1.0008922 0.18005634 -388.57555 0 261300 -388.57555 -388.57555 -0.59753233 -0.54036112 -0.45880799 -0.79342787 -388.57555 0 261400 -388.57555 -388.57555 -0.0042617652 0.017675926 -0.0049781254 -0.025483096 -388.57555 0 261500 -388.57555 -388.57555 -0.00095158903 -0.0013128687 -0.00095197226 -0.0005899261 -388.57555 0 261600 -388.57555 -388.57555 -0.003969335 -0.0052289308 -0.0021803244 -0.0044987499 -388.57555 0 261631 -388.57555 -388.57555 0.00011571295 0.00011493252 0.0001363461 9.5860234e-05 -388.57555 0 Loop time of 0.6875 on 1 procs for 1003 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 = -388.571496457 -388.575546732 -388.575546732 Force two-norm initial, final = 0.563882 3.08569e-07 Force max component initial, final = 0.434011 1.63127e-07 Final line search alpha, max atom move = 1 1.63127e-07 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56628 | 0.56628 | 0.56628 | 0.0 | 82.37 Neigh | 0.022762 | 0.022762 | 0.022762 | 0.0 | 3.31 Comm | 0.023598 | 0.023598 | 0.023598 | 0.0 | 3.43 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.14 Other | | 0.07368 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261631 -388.57682 -388.57682 -320.54811 -364.8381 -90.677357 -506.12887 -388.57682 0 261700 -388.58625 -388.58625 -15.629665 -16.063017 -16.12248 -14.703499 -388.58625 0 261800 -388.58726 -388.58726 -11.25819 -25.828607 -14.069785 6.1238233 -388.58726 0 261900 -388.5873 -388.5873 -6.0590824 -3.1271248 -11.074255 -3.9758676 -388.5873 0 262000 -388.58737 -388.58737 0.82010242 3.3896114 -3.9301491 3.0008449 -388.58737 0 262100 -388.58738 -388.58738 0.11265205 0.21663261 0.13300563 -0.011682088 -388.58738 0 262200 -388.58738 -388.58738 0.018544536 0.026230867 0.018698216 0.010704523 -388.58738 0 262300 -388.58738 -388.58738 0.0037092899 0.0039910297 0.0023027218 0.0048341183 -388.58738 0 262400 -388.58738 -388.58738 1.1775546e-06 -1.0624914e-05 8.6473969e-06 5.5101807e-06 -388.58738 0 262500 -388.58738 -388.58738 -7.049002e-09 -9.9314583e-10 -7.3598993e-09 -1.2793961e-08 -388.58738 0 262600 -388.58738 -388.58738 -1.1029311e-08 -1.1022967e-08 -1.2835991e-08 -9.2289771e-09 -388.58738 0 262611 -388.58738 -388.58738 -1.0804676e-09 -2.8373521e-09 -2.2211026e-09 1.8170519e-09 -388.58738 0 Loop time of 0.732361 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.576815832 -388.587383596 -388.587383596 Force two-norm initial, final = 0.76748 8.29061e-12 Force max component initial, final = 0.605628 3.38999e-12 Final line search alpha, max atom move = 1 3.38999e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55045 | 0.55045 | 0.55045 | 0.0 | 75.16 Neigh | 0.082969 | 0.082969 | 0.082969 | 0.0 | 11.33 Comm | 0.026884 | 0.026884 | 0.026884 | 0.0 | 3.67 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.13 Other | | 0.07095 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 236 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262611 -388.61456 -388.61456 -339.50213 -371.81299 -91.808818 -554.88457 -388.61456 0 262700 -388.62852 -388.62852 -19.20186 -43.379238 22.033604 -36.259947 -388.62852 0 262800 -388.6292 -388.6292 3.6739984 0.93049847 1.6928088 8.3986878 -388.6292 0 262900 -388.62921 -388.62921 0.54833948 1.0768019 1.0129641 -0.44474751 -388.62921 0 263000 -388.62921 -388.62921 0.2621636 -0.30349895 1.1222834 -0.032293679 -388.62921 0 263100 -388.62921 -388.62921 0.36176063 1.044751 0.86196533 -0.82143446 -388.62921 0 263200 -388.62921 -388.62921 0.060395416 0.05598938 0.027141634 0.098055235 -388.62921 0 263300 -388.62921 -388.62921 0.03241821 0.014186239 0.043308224 0.039760166 -388.62921 0 263400 -388.62921 -388.62921 -3.3729576e-05 -5.0726409e-05 -7.7891204e-05 2.7428883e-05 -388.62921 0 263500 -388.62921 -388.62921 1.4710887e-09 7.7035779e-09 -5.0277567e-09 1.7374449e-09 -388.62921 0 263581 -388.62921 -388.62921 7.6364726e-09 8.3042741e-09 7.8561549e-09 6.7489887e-09 -388.62921 0 Loop time of 0.724691 on 1 procs for 970 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61456294 -388.629213951 -388.629213951 Force two-norm initial, final = 0.825633 1.77741e-11 Force max component initial, final = 0.662881 9.90516e-12 Final line search alpha, max atom move = 1 9.90516e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57973 | 0.57973 | 0.57973 | 0.0 | 80.00 Neigh | 0.040477 | 0.040477 | 0.040477 | 0.0 | 5.59 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 3.50 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.14 Other | | 0.07794 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 109 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263581 -388.6866 -388.6866 -339.04151 -310.50909 -104.4299 -602.18554 -388.6866 0 263600 -388.69447 -388.69447 59.172622 151.97871 -53.113162 78.652315 -388.69447 0 263700 -388.69671 -388.69671 3.1962656 -4.1649219 8.7283864 5.0253323 -388.69671 0 263800 -388.69674 -388.69674 7.7068585 2.3434637 6.7259824 14.051129 -388.69674 0 263900 -388.69675 -388.69675 -0.18241521 -0.98995711 -0.46760431 0.91031578 -388.69675 0 264000 -388.69676 -388.69676 -0.23991315 -0.35446271 0.19117026 -0.556447 -388.69676 0 264100 -388.69676 -388.69676 0.0035023898 0.0035905264 0.0034678495 0.0034487935 -388.69676 0 264200 -388.69676 -388.69676 -0.00039405936 -0.00041451417 -0.00038512731 -0.00038253661 -388.69676 0 264300 -388.69676 -388.69676 -7.0285099e-07 -1.9002824e-06 4.0090565e-07 -6.0917625e-07 -388.69676 0 264400 -388.69676 -388.69676 6.3174912e-09 3.1849215e-08 -1.099692e-08 -1.8998216e-09 -388.69676 0 264500 -388.69676 -388.69676 4.6810648e-09 7.5221775e-09 5.5261769e-09 9.9483994e-10 -388.69676 0 264589 -388.69676 -388.69676 -1.492519e-09 -5.5741164e-09 7.2657537e-11 1.0239018e-09 -388.69676 0 Loop time of 0.714458 on 1 procs for 1008 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.68660288 -388.696758365 -388.696758365 Force two-norm initial, final = 0.844945 1.04945e-11 Force max component initial, final = 0.718285 6.64256e-12 Final line search alpha, max atom move = 1 6.64256e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.568 | 0.568 | 0.568 | 0.0 | 79.50 Neigh | 0.04449 | 0.04449 | 0.04449 | 0.0 | 6.23 Comm | 0.025397 | 0.025397 | 0.025397 | 0.0 | 3.55 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.13 Other | | 0.07542 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 125 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264589 -388.77181 -388.77181 -385.89772 -310.8333 -150.51739 -696.34246 -388.77181 0 264600 -388.77826 -388.77826 -134.10579 -125.054 -128.27713 -148.98623 -388.77826 0 264700 -388.78196 -388.78196 -2.6578612 0.23114535 -4.9832791 -3.2214497 -388.78196 0 264800 -388.78199 -388.78199 2.530922 3.3312837 1.720795 2.5406873 -388.78199 0 264900 -388.78199 -388.78199 0.89435181 0.66198164 0.74664919 1.2744246 -388.78199 0 265000 -388.782 -388.782 -0.28211301 -0.33262736 -0.37320026 -0.1405114 -388.782 0 265100 -388.782 -388.782 -0.051854575 -0.061160317 -0.070012877 -0.024390531 -388.782 0 265200 -388.782 -388.782 -0.018986815 -0.019822051 -0.025071989 -0.012066405 -388.782 0 265300 -388.782 -388.782 -0.0006979052 -0.0009324386 -0.00037451658 -0.00078676042 -388.782 0 265400 -388.782 -388.782 -4.8440157e-06 -3.1727596e-05 1.4280091e-05 2.9154576e-06 -388.782 0 265450 -388.782 -388.782 6.9031048e-08 2.3200955e-07 1.6662619e-07 -1.915426e-07 -388.782 0 Loop time of 0.721448 on 1 procs for 861 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.77180857 -388.781997931 -388.781997931 Force two-norm initial, final = 0.960071 6.27137e-10 Force max component initial, final = 0.829808 2.76233e-10 Final line search alpha, max atom move = 1 2.76233e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59426 | 0.59426 | 0.59426 | 0.0 | 82.37 Neigh | 0.033717 | 0.033717 | 0.033717 | 0.0 | 4.67 Comm | 0.022702 | 0.022702 | 0.022702 | 0.0 | 3.15 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.13 Other | | 0.06969 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265450 -388.87353 -388.87353 -452.23283 -332.88044 -166.93585 -856.8822 -388.87353 0 265500 -388.8849 -388.8849 32.046054 -65.993992 70.394099 91.738056 -388.8849 0 265600 -388.88545 -388.88545 -4.1130987 -11.96534 -2.0525585 1.6786028 -388.88545 0 265700 -388.88546 -388.88546 -2.9729841 -0.028216348 -6.1914669 -2.699269 -388.88546 0 265800 -388.88547 -388.88547 -2.3635707 -0.042704914 -2.6594797 -4.3885275 -388.88547 0 265900 -388.88547 -388.88547 -0.53436268 0.33293556 -0.86170624 -1.0743174 -388.88547 0 266000 -388.88547 -388.88547 -0.022449028 -0.042906426 -0.034424338 0.0099836795 -388.88547 0 266100 -388.88547 -388.88547 -0.14719065 -0.20852871 -0.20092282 -0.032120417 -388.88547 0 266200 -388.88547 -388.88547 0.0039106671 0.0038954307 0.004580956 0.0032556146 -388.88547 0 266300 -388.88547 -388.88547 2.4034589e-06 1.6893828e-05 -3.5700436e-06 -6.1134074e-06 -388.88547 0 266400 -388.88547 -388.88547 4.357088e-09 -6.6705082e-07 5.0119026e-07 1.7893182e-07 -388.88547 0 266471 -388.88547 -388.88547 -4.3317792e-09 -6.7448763e-09 -3.7842622e-10 -5.8720349e-09 -388.88547 0 Loop time of 0.873535 on 1 procs for 1021 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 = -388.873528034 -388.885472924 -388.885472924 Force two-norm initial, final = 1.15058 1.25508e-11 Force max component initial, final = 1.0202 8.02291e-12 Final line search alpha, max atom move = 1 8.02291e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69856 | 0.69856 | 0.69856 | 0.0 | 79.97 Neigh | 0.052529 | 0.052529 | 0.052529 | 0.0 | 6.01 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 3.09 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0013456 | 0.0013456 | 0.0013456 | 0.0 | 0.15 Other | | 0.09392 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 125 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266471 -388.99106 -388.99106 -456.84698 -308.71005 -147.19337 -914.63752 -388.99106 0 266500 -389.00144 -389.00144 -121.86226 -65.176001 -43.989348 -256.42143 -389.00144 0 266600 -389.00266 -389.00266 -5.4355524 13.513365 -31.969464 2.1494424 -389.00266 0 266700 -389.00268 -389.00268 2.9850456 6.3552862 2.2223685 0.37748202 -389.00268 0 266800 -389.00268 -389.00268 2.4969546 0.62471057 4.988596 1.8775573 -389.00268 0 266900 -389.00268 -389.00268 0.019157454 0.18069727 -0.078760717 -0.044464188 -389.00268 0 267000 -389.00268 -389.00268 0.0060779729 0.006682352 0.0061801076 0.005371459 -389.00268 0 267100 -389.00268 -389.00268 0.002336152 0.0019956128 0.0034340786 0.0015787647 -389.00268 0 267200 -389.00268 -389.00268 5.2872739e-08 3.7657926e-07 -4.228636e-06 4.0106749e-06 -389.00268 0 267300 -389.00268 -389.00268 3.8909727e-08 5.5868733e-08 -3.0970704e-08 9.1831153e-08 -389.00268 0 267348 -389.00268 -389.00268 -2.8157999e-08 -2.1211361e-08 -1.7691238e-08 -4.5571397e-08 -389.00268 0 Loop time of 0.762458 on 1 procs for 877 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991056788 -389.002679933 -389.002679933 Force two-norm initial, final = 1.20248 6.40707e-11 Force max component initial, final = 1.08797 5.4214e-11 Final line search alpha, max atom move = 1 5.4214e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62053 | 0.62053 | 0.62053 | 0.0 | 81.39 Neigh | 0.047255 | 0.047255 | 0.047255 | 0.0 | 6.20 Comm | 0.023868 | 0.023868 | 0.023868 | 0.0 | 3.13 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.12 Other | | 0.06976 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267348 -389.11539 -389.11539 -437.63703 -259.54568 -116.48563 -936.87979 -389.11539 0 267400 -389.12582 -389.12582 21.816616 13.923602 28.013373 23.512874 -389.12582 0 267500 -389.12634 -389.12634 8.9217856 10.0567 16.073597 0.63505896 -389.12634 0 267600 -389.12634 -389.12634 -2.3167465 -2.1399277 -3.9898534 -0.82045843 -389.12634 0 267700 -389.12634 -389.12634 0.037153924 -0.03402216 0.031507636 0.1139763 -389.12634 0 267800 -389.12634 -389.12634 0.011700796 0.080193838 0.010422317 -0.055513767 -389.12634 0 267900 -389.12634 -389.12634 1.9218942e-05 0.00014819379 8.2979872e-05 -0.00017351683 -389.12634 0 268000 -389.12634 -389.12634 -1.0674685e-06 2.4161196e-06 -1.5919307e-06 -4.0265945e-06 -389.12634 0 268100 -389.12634 -389.12634 -4.4722225e-07 -6.1524899e-07 -3.2169555e-07 -4.047222e-07 -389.12634 0 268195 -389.12634 -389.12634 -1.0419055e-08 -8.2315853e-09 -6.9843377e-09 -1.6041243e-08 -389.12634 0 Loop time of 0.628226 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.115388595 -389.126342449 -389.126342449 Force two-norm initial, final = 1.20568 2.51099e-11 Force max component initial, final = 1.1135 1.90692e-11 Final line search alpha, max atom move = 1 1.90692e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48798 | 0.48798 | 0.48798 | 0.0 | 77.68 Neigh | 0.049083 | 0.049083 | 0.049083 | 0.0 | 7.81 Comm | 0.023273 | 0.023273 | 0.023273 | 0.0 | 3.70 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.14 Other | | 0.06686 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 134 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268195 -389.23793 -389.23793 -387.43997 -200.30918 -105.6113 -856.39942 -389.23793 0 268200 -389.24388 -389.24388 205.60117 92.432721 -67.537299 591.9081 -389.24388 0 268300 -389.24682 -389.24682 5.4923826 -6.2350277 19.140536 3.5716396 -389.24682 0 268400 -389.24684 -389.24684 1.0225703 1.795733 -0.68353068 1.9555086 -389.24684 0 268500 -389.24684 -389.24684 1.0423692 2.1177307 -0.42378108 1.4331579 -389.24684 0 268600 -389.24684 -389.24684 -0.14709495 -0.24772498 -0.049901052 -0.14365882 -389.24684 0 268700 -389.24684 -389.24684 0.055090504 0.033284368 0.056171288 0.075815858 -389.24684 0 268800 -389.24684 -389.24684 -0.00031362916 0.00016298431 0.0039488676 -0.0050527393 -389.24684 0 268900 -389.24684 -389.24684 -0.00020241643 -0.00037880391 -0.00020650783 -2.193755e-05 -389.24684 0 269000 -389.24684 -389.24684 -1.3285212e-05 -2.5830458e-05 -2.3956421e-06 -1.1629536e-05 -389.24684 0 269100 -389.24684 -389.24684 -1.3747071e-10 -2.3209953e-09 5.4132262e-12 1.9031699e-09 -389.24684 0 269200 -389.24684 -389.24684 1.228802e-08 2.1286478e-08 8.9106264e-09 6.6669552e-09 -389.24684 0 269300 -389.24684 -389.24684 6.3878895e-10 5.8600512e-10 6.6829376e-10 6.6206797e-10 -389.24684 0 269342 -389.24684 -389.24684 -1.3030447e-09 -5.096573e-10 -1.4600862e-09 -1.9393906e-09 -389.24684 0 Loop time of 0.899392 on 1 procs for 1147 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237931901 -389.246838675 -389.246838675 Force two-norm initial, final = 1.09414 3.07465e-12 Force max component initial, final = 1.01712 2.30383e-12 Final line search alpha, max atom move = 1 2.30383e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71983 | 0.71983 | 0.71983 | 0.0 | 80.03 Neigh | 0.039066 | 0.039066 | 0.039066 | 0.0 | 4.34 Comm | 0.029885 | 0.029885 | 0.029885 | 0.0 | 3.32 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.03 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.15 Other | | 0.109 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 109 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269342 -389.34675 -389.34675 -295.78035 -91.912057 -84.46864 -710.96035 -389.34675 0 269400 -389.35283 -389.35283 -13.922881 -18.314749 -17.929058 -5.5248366 -389.35283 0 269500 -389.35292 -389.35292 -1.366084 -2.0276483 -0.63528514 -1.4353184 -389.35292 0 269600 -389.35293 -389.35293 -2.6829364 -1.7149632 -3.934792 -2.399054 -389.35293 0 269700 -389.35294 -389.35294 6.4336433 9.917014 6.9062011 2.4777148 -389.35294 0 269800 -389.35295 -389.35295 -0.25234577 0.10747819 -1.0811884 0.21667287 -389.35295 0 269900 -389.35295 -389.35295 -0.14603857 -0.46692896 -0.17774947 0.20656273 -389.35295 0 270000 -389.35295 -389.35295 -0.034735437 0.023485242 -0.11575485 -0.011936704 -389.35295 0 270100 -389.35295 -389.35295 0.0012878798 -0.0063048963 -0.0018558826 0.012024418 -389.35295 0 270200 -389.35295 -389.35295 -2.3658481e-05 -3.6118506e-05 -3.1304886e-05 -3.5520512e-06 -389.35295 0 270300 -389.35295 -389.35295 -1.3712295e-07 -9.1543753e-08 4.8672046e-07 -8.0654556e-07 -389.35295 0 270400 -389.35295 -389.35295 1.9670042e-08 5.957264e-08 1.1908465e-07 -1.1964716e-07 -389.35295 0 270455 -389.35295 -389.35295 -4.6091514e-08 -3.5509002e-08 -2.6500619e-08 -7.6264923e-08 -389.35295 0 Loop time of 0.904218 on 1 procs for 1113 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346752751 -389.352952959 -389.352952959 Force two-norm initial, final = 0.894811 1.05331e-10 Force max component initial, final = 0.843899 9.05477e-11 Final line search alpha, max atom move = 1 9.05477e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74997 | 0.74997 | 0.74997 | 0.0 | 82.94 Neigh | 0.038551 | 0.038551 | 0.038551 | 0.0 | 4.26 Comm | 0.027939 | 0.027939 | 0.027939 | 0.0 | 3.09 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.13 Other | | 0.0864 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 105 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270455 -389.43025 -389.43025 -199.10013 1.0772116 -61.6183 -536.7593 -389.43025 0 270500 -389.43372 -389.43372 5.2433483 43.988195 7.8112233 -36.069373 -389.43372 0 270600 -389.43397 -389.43397 -2.4349901 -4.6505336 -0.93084502 -1.7235917 -389.43397 0 270700 -389.43397 -389.43397 -0.62371875 0.3110703 -1.4453611 -0.73686548 -389.43397 0 270800 -389.43397 -389.43397 -0.88707021 -1.8457667 -0.25554002 -0.55990387 -389.43397 0 270900 -389.43397 -389.43397 -0.0062414904 -0.047318191 0.097521815 -0.068928095 -389.43397 0 271000 -389.43397 -389.43397 -0.00058702665 -0.00065689483 -0.00049989181 -0.00060429332 -389.43397 0 271100 -389.43397 -389.43397 -6.4756506e-08 -1.5153618e-07 6.6571142e-08 -1.0930448e-07 -389.43397 0 271200 -389.43397 -389.43397 -6.1928408e-09 -5.7652419e-09 -7.6812272e-09 -5.1320535e-09 -389.43397 0 271300 -389.43397 -389.43397 -2.2603114e-09 -8.484966e-10 -3.0523795e-09 -2.880058e-09 -389.43397 0 271335 -389.43397 -389.43397 -1.8904824e-09 -2.0679175e-09 -2.2554819e-09 -1.3480478e-09 -389.43397 0 Loop time of 0.955773 on 1 procs for 880 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 = -389.430251796 -389.433969109 -389.433969109 Force two-norm initial, final = 0.671432 4.11499e-12 Force max component initial, final = 0.636867 2.67555e-12 Final line search alpha, max atom move = 1 2.67555e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81945 | 0.81945 | 0.81945 | 0.0 | 85.74 Neigh | 0.029664 | 0.029664 | 0.029664 | 0.0 | 3.10 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 2.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.09 Other | | 0.08431 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271335 -389.48165 -389.48165 -111.48321 35.138967 -28.234198 -341.3544 -389.48165 0 271400 -389.48313 -389.48313 -9.7944423 -10.883093 -13.154972 -5.3452617 -389.48313 0 271500 -389.48317 -389.48317 -0.40431736 -0.43442857 -0.41185488 -0.36666862 -389.48317 0 271600 -389.48317 -389.48317 -0.74046219 -1.0026626 -0.7311736 -0.48755041 -389.48317 0 271700 -389.48317 -389.48317 0.06260735 0.065644909 0.044785316 0.077391824 -389.48317 0 271737 -389.48317 -389.48317 0.0023545627 0.0086147988 0.0028028375 -0.0043539481 -389.48317 0 Loop time of 0.281101 on 1 procs for 402 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 = -389.481650911 -389.48316546 -389.48316546 Force two-norm initial, final = 0.428022 2.77116e-05 Force max component initial, final = 0.404911 1.02151e-05 Final line search alpha, max atom move = 1 1.02151e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22244 | 0.22244 | 0.22244 | 0.0 | 79.13 Neigh | 0.021582 | 0.021582 | 0.021582 | 0.0 | 7.68 Comm | 0.009753 | 0.009753 | 0.009753 | 0.0 | 3.47 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.13 Other | | 0.02686 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271737 -389.49795 -389.49795 14.713885 50.594812 31.501412 -37.954568 -389.49795 0 271800 -389.49796 -389.49796 0.16385558 -0.17062198 0.24166385 0.42052487 -389.49796 0 271900 -389.49796 -389.49796 0.20938953 0.091552395 0.65714096 -0.12052478 -389.49796 0 272000 -389.49796 -389.49796 0.39090287 0.049971106 0.85864331 0.2640942 -389.49796 0 272100 -389.49796 -389.49796 -0.20288285 0.045937382 -0.93215424 0.27756832 -389.49796 0 272200 -389.49796 -389.49796 -0.0003445464 -0.0010999048 0.0021253657 -0.0020591001 -389.49796 0 272222 -389.49796 -389.49796 8.1556663e-05 0.00018368508 0.00013679205 -7.5807137e-05 -389.49796 0 Loop time of 0.30068 on 1 procs for 485 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497946295 -389.497961658 -389.497961658 Force two-norm initial, final = 0.0844236 8.56645e-07 Force max component initial, final = 0.0600064 2.56175e-07 Final line search alpha, max atom move = 1 2.56175e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25292 | 0.25292 | 0.25292 | 0.0 | 84.12 Neigh | 0.003628 | 0.003628 | 0.003628 | 0.0 | 1.21 Comm | 0.010207 | 0.010207 | 0.010207 | 0.0 | 3.39 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.14 Other | | 0.0334 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 272222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272222 -389.48211 -389.48211 128.00454 69.852264 76.974252 237.18709 -389.48211 0 272300 -389.48291 -389.48291 -0.92974619 -0.7703396 -0.58062375 -1.4382752 -389.48291 0 272400 -389.48292 -389.48292 -0.14061656 -0.18735654 -0.058119788 -0.17637337 -389.48292 0 272500 -389.48292 -389.48292 -0.12095516 -0.060494786 -0.15860208 -0.14376863 -389.48292 0 272515 -389.48292 -389.48292 0.01906853 0.0140204 0.016042783 0.027142406 -389.48292 0 Loop time of 0.28031 on 1 procs for 293 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.482112462 -389.482917406 -389.482917406 Force two-norm initial, final = 0.323307 8.20603e-05 Force max component initial, final = 0.281314 3.21915e-05 Final line search alpha, max atom move = 1 3.21915e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20592 | 0.20592 | 0.20592 | 0.0 | 73.46 Neigh | 0.01634 | 0.01634 | 0.01634 | 0.0 | 5.83 Comm | 0.0077465 | 0.0077465 | 0.0077465 | 0.0 | 2.76 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.11 Other | | 0.04995 | | | 17.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 50 Dangerous builds = 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 : 272515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272515 -389.4453 -389.4453 142.61594 10.819001 91.457678 325.57114 -389.4453 0 272600 -389.44665 -389.44665 13.369726 14.631999 16.821763 8.6554148 -389.44665 0 272700 -389.44666 -389.44666 0.0013623538 -0.022869048 0.027861549 -0.00090543932 -389.44666 0 272800 -389.44666 -389.44666 -0.0065148311 -0.0081894452 -0.0064998915 -0.0048551567 -389.44666 0 272900 -389.44666 -389.44666 8.5205946e-07 8.2280438e-06 6.7714671e-05 -7.3386536e-05 -389.44666 0 272948 -389.44666 -389.44666 3.8006386e-09 -1.7209527e-08 -6.2724258e-08 9.1335702e-08 -389.44666 0 Loop time of 0.305173 on 1 procs for 433 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.445298485 -389.446655968 -389.446655968 Force two-norm initial, final = 0.422113 4.57568e-10 Force max component initial, final = 0.386201 1.19386e-10 Final line search alpha, max atom move = 0.5 5.96929e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24898 | 0.24898 | 0.24898 | 0.0 | 81.59 Neigh | 0.017436 | 0.017436 | 0.017436 | 0.0 | 5.71 Comm | 0.0098636 | 0.0098636 | 0.0098636 | 0.0 | 3.23 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.13 Other | | 0.02845 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272948 -389.40106 -389.40106 53.17019 -5.2112582 -77.552735 242.27456 -389.40106 0 273000 -389.40173 -389.40173 -19.886854 -13.285513 -29.502795 -16.872253 -389.40173 0 273100 -389.40174 -389.40174 -0.44182531 -0.49538319 -0.33480722 -0.49528553 -389.40174 0 273200 -389.40174 -389.40174 -0.98440475 0.13362923 -2.1689141 -0.91792937 -389.40174 0 273300 -389.40174 -389.40174 -0.2031533 -4.0518848 0.85586285 2.586562 -389.40174 0 273400 -389.40174 -389.40174 0.022185287 0.099645021 0.049257178 -0.082346338 -389.40174 0 273500 -389.40174 -389.40174 0.052492049 0.062875391 0.035001635 0.059599122 -389.40174 0 273600 -389.40174 -389.40174 0.061277242 0.1049963 0.057211973 0.021623456 -389.40174 0 273700 -389.40174 -389.40174 0.0004503988 0.00050288382 0.00043377698 0.00041453559 -389.40174 0 273800 -389.40174 -389.40174 -1.1000058e-07 2.8733185e-07 -7.2129968e-07 1.0396609e-07 -389.40174 0 273900 -389.40174 -389.40174 2.2838971e-09 -4.1848147e-09 1.6369189e-09 9.3995871e-09 -389.40174 0 274000 -389.40174 -389.40174 2.3136607e-09 2.7191992e-09 2.2563515e-09 1.9654314e-09 -389.40174 0 274001 -389.40174 -389.40174 -9.3631293e-10 -7.2191106e-10 -1.0020119e-09 -1.0850158e-09 -389.40174 0 Loop time of 0.897988 on 1 procs for 1053 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401060647 -389.401743497 -389.401743497 Force two-norm initial, final = 0.31506 3.335e-12 Force max component initial, final = 0.287441 1.28704e-12 Final line search alpha, max atom move = 1 1.28704e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7632 | 0.7632 | 0.7632 | 0.0 | 84.99 Neigh | 0.0095141 | 0.0095141 | 0.0095141 | 0.0 | 1.06 Comm | 0.022803 | 0.022803 | 0.022803 | 0.0 | 2.54 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.11 Other | | 0.1013 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 274001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274001 -389.34109 -389.34109 148.06249 -40.404256 81.753728 402.838 -389.34109 0 274100 -389.34298 -389.34298 -0.83526833 -4.1702447 2.6255123 -0.96107252 -389.34298 0 274200 -389.34299 -389.34299 -1.1256325 -1.0696522 -2.0166851 -0.29056023 -389.34299 0 274300 -389.34299 -389.34299 -0.75472955 -1.0274444 -1.0825367 -0.15420759 -389.34299 0 274400 -389.34299 -389.34299 -0.0041178168 -0.010179773 -0.019956936 0.017783258 -389.34299 0 274500 -389.34299 -389.34299 -0.0020846816 -0.0023561174 -0.035619719 0.031721791 -389.34299 0 274600 -389.34299 -389.34299 -0.0017944592 -0.0015700357 -0.0021195491 -0.0016937929 -389.34299 0 274700 -389.34299 -389.34299 -1.5247707e-05 0.00013012626 -0.00026066922 8.4799834e-05 -389.34299 0 274800 -389.34299 -389.34299 -1.3123473e-08 1.6604681e-07 1.7631253e-07 -3.8172976e-07 -389.34299 0 274900 -389.34299 -389.34299 -1.1385543e-09 -4.7879437e-10 -1.3417118e-09 -1.5951568e-09 -389.34299 0 274949 -389.34299 -389.34299 3.7225845e-09 3.1817445e-10 4.4593452e-09 6.390234e-09 -389.34299 0 Loop time of 0.625951 on 1 procs for 948 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341087111 -389.34298686 -389.34298686 Force two-norm initial, final = 0.51386 9.49159e-12 Force max component initial, final = 0.477965 7.58073e-12 Final line search alpha, max atom move = 1 7.58073e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52794 | 0.52794 | 0.52794 | 0.0 | 84.34 Neigh | 0.010875 | 0.010875 | 0.010875 | 0.0 | 1.74 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 3.28 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.14 Other | | 0.06563 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 274949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274949 -389.27864 -389.27864 135.83624 -68.650213 82.777168 393.38178 -389.27864 0 275000 -389.28033 -389.28033 6.3667766 8.6101916 6.6411234 3.8490149 -389.28033 0 275100 -389.28038 -389.28038 -0.011535441 0.021865261 0.030247766 -0.086719351 -389.28038 0 275200 -389.28038 -389.28038 0.00044425623 0.0052176398 -0.0069869741 0.0031021029 -389.28038 0 275300 -389.28038 -389.28038 2.8308148e-05 -1.7244421e-05 8.5610513e-05 1.6558351e-05 -389.28038 0 275400 -389.28038 -389.28038 -7.6977104e-07 -8.0210875e-07 -7.3931474e-07 -7.6788964e-07 -389.28038 0 275432 -389.28038 -389.28038 2.5862308e-07 3.6204938e-07 2.4308943e-07 1.7073044e-07 -389.28038 0 Loop time of 0.513965 on 1 procs for 483 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278638072 -389.280375685 -389.280375685 Force two-norm initial, final = 0.505511 5.7906e-10 Force max component initial, final = 0.466831 4.29792e-10 Final line search alpha, max atom move = 1 4.29792e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43135 | 0.43135 | 0.43135 | 0.0 | 83.93 Neigh | 0.012759 | 0.012759 | 0.012759 | 0.0 | 2.48 Comm | 0.022614 | 0.022614 | 0.022614 | 0.0 | 4.40 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.08 Other | | 0.04675 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275432 -389.21941 -389.21941 131.20108 -49.833878 76.260188 367.17693 -389.21941 0 275500 -389.22082 -389.22082 12.663493 7.9253407 9.5238003 20.541338 -389.22082 0 275600 -389.22086 -389.22086 -1.0478145 -0.38122068 -1.2803841 -1.4818388 -389.22086 0 275700 -389.22086 -389.22086 -1.2715052 -0.78352427 -1.6200653 -1.4109261 -389.22086 0 275800 -389.22087 -389.22087 0.1952705 0.17732349 0.21785814 0.19062986 -389.22087 0 275900 -389.22087 -389.22087 -0.015642549 -0.024094354 -0.0050933698 -0.017739924 -389.22087 0 276000 -389.22087 -389.22087 -2.1710301e-05 -3.44663e-06 1.1373413e-05 -7.3057685e-05 -389.22087 0 276100 -389.22087 -389.22087 -2.8553066e-08 6.4547413e-07 -1.8085022e-06 1.0773689e-06 -389.22087 0 276200 -389.22087 -389.22087 3.6394591e-09 4.9417125e-08 -1.6257856e-07 1.2407982e-07 -389.22087 0 276300 -389.22087 -389.22087 -9.6334336e-09 -8.215708e-09 -2.0045708e-09 -1.8680022e-08 -389.22087 0 276328 -389.22087 -389.22087 1.1966197e-09 2.5629544e-09 -3.1554323e-09 4.1823372e-09 -389.22087 0 Loop time of 1.10459 on 1 procs for 896 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219410649 -389.220865119 -389.220865119 Force two-norm initial, final = 0.467869 7.41057e-12 Force max component initial, final = 0.43581 4.96336e-12 Final line search alpha, max atom move = 1 4.96336e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90121 | 0.90121 | 0.90121 | 0.0 | 81.59 Neigh | 0.052008 | 0.052008 | 0.052008 | 0.0 | 4.71 Comm | 0.050726 | 0.050726 | 0.050726 | 0.0 | 4.59 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.09 Other | | 0.09953 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276328 -389.16809 -389.16809 137.43554 0.20135815 63.249795 348.85546 -389.16809 0 276400 -389.16933 -389.16933 -2.7878234 3.353589 4.1395319 -15.856591 -389.16933 0 276500 -389.16934 -389.16934 0.2507171 0.33094899 0.27091118 0.15029114 -389.16934 0 276600 -389.16934 -389.16934 0.39869598 0.31357797 0.32204896 0.560461 -389.16934 0 276700 -389.16934 -389.16934 0.16027818 -0.1329058 -0.71032485 1.3240652 -389.16934 0 276800 -389.16934 -389.16934 0.011662387 0.013670068 0.0077330789 0.013584014 -389.16934 0 276900 -389.16934 -389.16934 0.00018640657 0.00025697113 0.00015526969 0.00014697889 -389.16934 0 276940 -389.16934 -389.16934 5.0764062e-05 0.00011268158 2.1050922e-05 1.855968e-05 -389.16934 0 Loop time of 0.473968 on 1 procs for 612 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168092701 -389.169339736 -389.169339736 Force two-norm initial, final = 0.43736 2.01861e-07 Force max component initial, final = 0.414138 1.33799e-07 Final line search alpha, max atom move = 1 1.33799e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3871 | 0.3871 | 0.3871 | 0.0 | 81.67 Neigh | 0.014187 | 0.014187 | 0.014187 | 0.0 | 2.99 Comm | 0.016476 | 0.016476 | 0.016476 | 0.0 | 3.48 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.14 Other | | 0.0554 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 276940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276940 -389.12687 -389.12687 141.78959 48.347899 50.134261 326.88661 -389.12687 0 277000 -389.12788 -389.12788 -3.8713397 -5.0324306 -5.575573 -1.0060156 -389.12788 0 277100 -389.1279 -389.1279 -0.56189539 0.062117435 -1.3966689 -0.3511347 -389.1279 0 277200 -389.1279 -389.1279 -0.058932841 -0.03713827 -0.086485791 -0.053174461 -389.1279 0 277300 -389.1279 -389.1279 0.0098857511 0.010844579 0.0075987187 0.011213956 -389.1279 0 277400 -389.1279 -389.1279 -0.01415235 -0.024361716 -0.0145284 -0.0035669352 -389.1279 0 277466 -389.1279 -389.1279 0.00010654999 0.00094242087 4.0983288e-07 -0.00062318074 -389.1279 0 Loop time of 0.411547 on 1 procs for 526 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.126867792 -389.127897537 -389.127897537 Force two-norm initial, final = 0.409972 1.39969e-06 Force max component initial, final = 0.388133 1.11919e-06 Final line search alpha, max atom move = 1 1.11919e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33229 | 0.33229 | 0.33229 | 0.0 | 80.74 Neigh | 0.017485 | 0.017485 | 0.017485 | 0.0 | 4.25 Comm | 0.014239 | 0.014239 | 0.014239 | 0.0 | 3.46 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.13 Other | | 0.0469 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277466 -389.09721 -389.09721 137.09221 78.944968 38.475299 293.85638 -389.09721 0 277500 -389.09789 -389.09789 5.0265809 -43.443426 -0.36426781 58.887437 -389.09789 0 277600 -389.09794 -389.09794 7.2101185 8.7864901 -0.21049702 13.054362 -389.09794 0 277700 -389.09795 -389.09795 2.3836992 1.887457 4.9089163 0.35472412 -389.09795 0 277800 -389.09796 -389.09796 2.1936917 4.211697 0.24907558 2.1203026 -389.09796 0 277900 -389.09797 -389.09797 0.25011623 -0.022465432 0.77230306 0.00051105226 -389.09797 0 278000 -389.09797 -389.09797 0.01723985 0.030344986 0.042195897 -0.020821332 -389.09797 0 278100 -389.09797 -389.09797 0.0026311256 0.0081183984 0.0021659528 -0.0023909743 -389.09797 0 278136 -389.09797 -389.09797 0.018806063 0.0073412372 0.034070674 0.015006279 -389.09797 0 Loop time of 0.658993 on 1 procs for 670 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097211575 -389.097967921 -389.097967921 Force two-norm initial, final = 0.373122 4.53882e-05 Force max component initial, final = 0.348987 4.04765e-05 Final line search alpha, max atom move = 1 4.04765e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52845 | 0.52845 | 0.52845 | 0.0 | 80.19 Neigh | 0.044644 | 0.044644 | 0.044644 | 0.0 | 6.77 Comm | 0.020979 | 0.020979 | 0.020979 | 0.0 | 3.18 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.12 Other | | 0.064 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278136 -389.07846 -389.07846 96.47014 40.570627 20.853431 227.98636 -389.07846 0 278200 -389.07883 -389.07883 -5.8429492 -14.291059 5.570704 -8.8084922 -389.07883 0 278300 -389.07884 -389.07884 0.62096255 1.0636352 -0.1792 0.97845246 -389.07884 0 278400 -389.07884 -389.07884 0.77501664 1.4297353 1.2370216 -0.34170701 -389.07884 0 278500 -389.07884 -389.07884 -0.25050737 0.05176346 -1.1278521 0.32456657 -389.07884 0 278600 -389.07884 -389.07884 -0.00015630197 -0.00035593167 0.00074578107 -0.00085875532 -389.07884 0 278700 -389.07884 -389.07884 -4.6474482e-06 -4.8459757e-06 -5.743469e-06 -3.3529e-06 -389.07884 0 278800 -389.07884 -389.07884 -1.8890944e-07 -5.2193602e-08 -3.1058934e-07 -2.0394537e-07 -389.07884 0 278900 -389.07884 -389.07884 -1.5353359e-08 -2.4392142e-08 -3.6199891e-09 -1.8047946e-08 -389.07884 0 278956 -389.07884 -389.07884 -4.1313047e-10 2.779884e-10 2.2505053e-10 -1.7424303e-09 -389.07884 0 Loop time of 0.76116 on 1 procs for 820 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 = -389.078455487 -389.078838095 -389.078838095 Force two-norm initial, final = 0.280288 4.65135e-12 Force max component initial, final = 0.270815 2.06958e-12 Final line search alpha, max atom move = 1 2.06958e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64405 | 0.64405 | 0.64405 | 0.0 | 84.61 Neigh | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.08 Comm | 0.024219 | 0.024219 | 0.024219 | 0.0 | 3.18 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.12 Other | | 0.07594 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 278956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278956 -389.07004 -389.07004 68.398713 18.814953 5.5773186 180.80387 -389.07004 0 279000 -389.07022 -389.07022 1.4073313 -9.9414005 15.930451 -1.7670566 -389.07022 0 279100 -389.07024 -389.07024 -1.1947119 0.33862191 -2.9895767 -0.93318081 -389.07024 0 279200 -389.07024 -389.07024 -1.588883 -3.859263 0.69824545 -1.6056313 -389.07024 0 279300 -389.07024 -389.07024 -0.4465145 -0.67367848 0.22084985 -0.88671487 -389.07024 0 279400 -389.07024 -389.07024 -0.65093131 -0.80376301 -0.48058267 -0.66844824 -389.07024 0 279500 -389.07024 -389.07024 0.0071583816 0.037765723 -0.05056397 0.034273392 -389.07024 0 279600 -389.07024 -389.07024 -9.0767195e-05 0.0020400939 -0.0012308467 -0.0010815488 -389.07024 0 279651 -389.07024 -389.07024 0.010329417 0.013975359 0.0084499535 0.008562938 -389.07024 0 Loop time of 0.676159 on 1 procs for 695 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 = -389.070044621 -389.070243963 -389.070243963 Force two-norm initial, final = 0.217487 2.21058e-05 Force max component initial, final = 0.214803 1.66054e-05 Final line search alpha, max atom move = 1 1.66054e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54297 | 0.54297 | 0.54297 | 0.0 | 80.30 Neigh | 0.024038 | 0.024038 | 0.024038 | 0.0 | 3.56 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 3.07 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.13 Other | | 0.08736 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279651 -389.07204 -389.07204 25.784075 -28.765985 -10.782956 116.90117 -389.07204 0 279700 -389.07212 -389.07212 -9.928612 -3.2411162 -15.575968 -10.968752 -389.07212 0 279800 -389.07213 -389.07213 -1.0167387 -2.084306 -0.31862715 -0.64728293 -389.07213 0 279900 -389.07213 -389.07213 -0.6103259 -0.10411065 -1.0424811 -0.68438597 -389.07213 0 280000 -389.07213 -389.07213 -0.12531717 -0.0067996915 -0.28187818 -0.08727364 -389.07213 0 280100 -389.07213 -389.07213 0.0033062935 -0.00069673776 0.0034615888 0.0071540295 -389.07213 0 280169 -389.07213 -389.07213 7.7284109e-05 -0.000169733 -0.0002071289 0.00060871423 -389.07213 0 Loop time of 0.426791 on 1 procs for 518 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072035581 -389.072125388 -389.072125388 Force two-norm initial, final = 0.144853 8.05237e-07 Force max component initial, final = 0.1389 7.23175e-07 Final line search alpha, max atom move = 1 7.23175e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34824 | 0.34824 | 0.34824 | 0.0 | 81.60 Neigh | 0.012854 | 0.012854 | 0.012854 | 0.0 | 3.01 Comm | 0.015526 | 0.015526 | 0.015526 | 0.0 | 3.64 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.15 Other | | 0.04944 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280169 -389.08391 -389.08391 -9.5047024 -46.365601 -24.573799 42.425293 -389.08391 0 280200 -389.08402 -389.08402 -4.610458 -4.1542198 5.5600416 -15.237196 -389.08402 0 280300 -389.08403 -389.08403 -0.4950007 -0.90654552 -0.042527738 -0.53592884 -389.08403 0 280400 -389.08403 -389.08403 -0.3372944 -0.56640635 -0.79993211 0.35445526 -389.08403 0 280500 -389.08403 -389.08403 -0.10248342 -0.0022535338 -0.14392144 -0.16127529 -389.08403 0 280600 -389.08403 -389.08403 -0.037673058 -0.032969054 -0.023314917 -0.056735202 -389.08403 0 280700 -389.08403 -389.08403 -0.00012603964 -0.00015710231 -0.00031508097 9.4064341e-05 -389.08403 0 280721 -389.08403 -389.08403 -1.0676166e-06 9.5996224e-06 -2.9853597e-05 1.7051125e-05 -389.08403 0 Loop time of 0.440097 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083910608 -389.084026108 -389.084026108 Force two-norm initial, final = 0.0906852 5.0884e-08 Force max component initial, final = 0.0550934 3.54736e-08 Final line search alpha, max atom move = 1 3.54736e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36416 | 0.36416 | 0.36416 | 0.0 | 82.75 Neigh | 0.008836 | 0.008836 | 0.008836 | 0.0 | 2.01 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 3.45 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.15 Other | | 0.05114 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 280721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280721 -389.10657 -389.10657 -35.290013 -62.925297 -27.425957 -15.518784 -389.10657 0 280800 -389.10683 -389.10683 -0.6701997 -0.86895679 -0.19968653 -0.94195579 -389.10683 0 280900 -389.10683 -389.10683 -0.034579471 -0.053255687 -0.0043391844 -0.046143542 -389.10683 0 281000 -389.10683 -389.10683 -0.011983925 -0.020613842 -0.0079612441 -0.0073766905 -389.10683 0 Loop time of 0.305164 on 1 procs for 279 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106572014 -389.106834393 -389.106834393 Force two-norm initial, final = 0.106084 3.53757e-05 Force max component initial, final = 0.0747696 2.44953e-05 Final line search alpha, max atom move = 1 2.44953e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24098 | 0.24098 | 0.24098 | 0.0 | 78.97 Neigh | 0.0024798 | 0.0024798 | 0.0024798 | 0.0 | 0.81 Comm | 0.0073745 | 0.0073745 | 0.0073745 | 0.0 | 2.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.11 Other | | 0.05396 | | | 17.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 281000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281000 -389.13967 -389.13967 -27.577065 -11.767903 -32.206524 -38.756768 -389.13967 0 281100 -389.14004 -389.14004 0.27439466 0.41970156 0.31132836 0.092154046 -389.14004 0 281200 -389.14004 -389.14004 0.049464948 0.12743207 0.059828688 -0.038865918 -389.14004 0 281300 -389.14004 -389.14004 0.016249699 0.043693979 0.021105751 -0.016050632 -389.14004 0 281400 -389.14004 -389.14004 7.8968926e-06 1.0737297e-05 3.0720456e-06 9.881335e-06 -389.14004 0 281500 -389.14004 -389.14004 6.2667974e-09 -3.440592e-07 2.4350074e-07 1.1935885e-07 -389.14004 0 281502 -389.14004 -389.14004 2.6693545e-08 1.1582432e-07 1.8622942e-07 -2.2197311e-07 -389.14004 0 Loop time of 0.374644 on 1 procs for 502 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.139671851 -389.140035407 -389.140035407 Force two-norm initial, final = 0.0975484 4.1657e-10 Force max component initial, final = 0.0460494 2.63728e-10 Final line search alpha, max atom move = 1 2.63728e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3125 | 0.3125 | 0.3125 | 0.0 | 83.41 Neigh | 0.0057535 | 0.0057535 | 0.0057535 | 0.0 | 1.54 Comm | 0.01264 | 0.01264 | 0.01264 | 0.0 | 3.37 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.15 Other | | 0.04308 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 281502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281502 -389.18154 -389.18154 -33.938903 10.588791 -38.447044 -73.958455 -389.18154 0 281600 -389.18204 -389.18204 0.19934529 -2.0469812 1.535281 1.1097361 -389.18204 0 281700 -389.18205 -389.18205 -0.13699724 -0.082077274 -0.31520242 -0.013712036 -389.18205 0 281800 -389.18205 -389.18205 -0.029443223 -0.02571506 -0.045127962 -0.017486646 -389.18205 0 281900 -389.18205 -389.18205 -0.00018397532 0.00017447371 0.002212888 -0.0029392877 -389.18205 0 282000 -389.18205 -389.18205 -1.8583954e-05 -6.9449021e-05 0.00014314134 -0.00012944418 -389.18205 0 282100 -389.18205 -389.18205 -5.2068715e-08 7.622785e-07 -7.9670548e-07 -1.2177917e-07 -389.18205 0 282200 -389.18205 -389.18205 8.2230477e-09 -3.9666335e-08 6.0952237e-09 5.8240255e-08 -389.18205 0 282300 -389.18205 -389.18205 2.1461846e-09 3.0967758e-09 3.1528026e-09 1.8897541e-10 -389.18205 0 282338 -389.18205 -389.18205 -4.4763314e-10 -2.8552459e-09 2.3690993e-10 1.2754366e-09 -389.18205 0 Loop time of 0.662685 on 1 procs for 836 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181541391 -389.18204605 -389.18204605 Force two-norm initial, final = 0.131594 3.91566e-12 Force max component initial, final = 0.0878706 3.39209e-12 Final line search alpha, max atom move = 1 3.39209e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55025 | 0.55025 | 0.55025 | 0.0 | 83.03 Neigh | 0.012299 | 0.012299 | 0.012299 | 0.0 | 1.86 Comm | 0.0225 | 0.0225 | 0.0225 | 0.0 | 3.40 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.14 Other | | 0.07651 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 282338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282338 -389.22896 -389.22896 -70.584464 2.3829994 -36.646736 -177.48966 -389.22896 0 282400 -389.22978 -389.22978 7.4931218 0.12877038 17.480129 4.8704664 -389.22978 0 282500 -389.22981 -389.22981 4.7998471 5.2316621 9.5610628 -0.39318365 -389.22981 0 282600 -389.22982 -389.22982 2.1484406 4.2679938 -1.0377388 3.2150669 -389.22982 0 282700 -389.22983 -389.22983 -4.8923647 -5.2426201 -3.6305794 -5.8038946 -389.22983 0 282800 -389.22983 -389.22983 0.18859019 0.23325957 0.20682837 0.12568264 -389.22983 0 282900 -389.22983 -389.22983 0.012351384 -0.005219911 0.024857616 0.017416446 -389.22983 0 283000 -389.22983 -389.22983 0.020855101 0.022322635 0.025133434 0.015109232 -389.22983 0 283059 -389.22983 -389.22983 -0.00017274689 0.00295265 -0.0040565996 0.00058570894 -389.22983 0 Loop time of 0.674543 on 1 procs for 721 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228956478 -389.229827996 -389.229827996 Force two-norm initial, final = 0.237803 7.10458e-06 Force max component initial, final = 0.210863 4.81858e-06 Final line search alpha, max atom move = 1 4.81858e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52855 | 0.52855 | 0.52855 | 0.0 | 78.36 Neigh | 0.056998 | 0.056998 | 0.056998 | 0.0 | 8.45 Comm | 0.022728 | 0.022728 | 0.022728 | 0.0 | 3.37 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.12 Other | | 0.06531 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 135 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283059 -389.27688 -389.27688 -109.53062 -24.538117 -37.431165 -266.62258 -389.27688 0 283100 -389.27808 -389.27808 11.054314 12.033134 21.086854 0.042952089 -389.27808 0 283200 -389.27817 -389.27817 1.762577 0.7718024 0.59042966 3.925499 -389.27817 0 283300 -389.27817 -389.27817 0.44159901 0.35372566 1.6481195 -0.67704809 -389.27817 0 283400 -389.27817 -389.27817 0.095045192 0.12768414 0.066579884 0.090871555 -389.27817 0 283500 -389.27817 -389.27817 0.039049357 0.016684959 0.047764566 0.052698547 -389.27817 0 283600 -389.27817 -389.27817 6.5947067e-06 -8.1640519e-05 2.2463511e-05 7.8961129e-05 -389.27817 0 283700 -389.27817 -389.27817 8.3466684e-08 7.1627959e-08 1.3285192e-07 4.5920174e-08 -389.27817 0 283768 -389.27817 -389.27817 4.142829e-09 3.0944006e-09 4.736859e-09 4.5972272e-09 -389.27817 0 Loop time of 0.663554 on 1 procs for 709 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276884881 -389.278171246 -389.278171246 Force two-norm initial, final = 0.340493 1.0019e-11 Force max component initial, final = 0.316712 5.6254e-12 Final line search alpha, max atom move = 1 5.6254e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53622 | 0.53622 | 0.53622 | 0.0 | 80.81 Neigh | 0.035099 | 0.035099 | 0.035099 | 0.0 | 5.29 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 3.28 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.13 Other | | 0.06948 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283768 -389.31899 -389.31899 -143.60624 -75.70182 -27.101388 -328.01552 -389.31899 0 283800 -389.32044 -389.32044 -18.561656 -19.063623 -24.479687 -12.141659 -389.32044 0 283900 -389.32056 -389.32056 0.92932703 5.9514725 -3.4270528 0.26356138 -389.32056 0 284000 -389.32058 -389.32058 -0.48598147 -0.93789028 -0.39403801 -0.12601612 -389.32058 0 284100 -389.32058 -389.32058 -0.031074405 0.13649088 -0.032038188 -0.19767591 -389.32058 0 284200 -389.32058 -389.32058 0.0084541315 0.0084154581 0.0090635092 0.0078834272 -389.32058 0 284300 -389.32058 -389.32058 4.9756411e-05 7.077169e-05 3.3946227e-05 4.4551317e-05 -389.32058 0 284400 -389.32058 -389.32058 7.6225522e-05 7.9519408e-05 4.5628821e-05 0.00010352834 -389.32058 0 284500 -389.32058 -389.32058 -8.4638303e-07 1.3047268e-07 -1.7479718e-06 -9.2164998e-07 -389.32058 0 284600 -389.32058 -389.32058 -5.7643406e-09 6.8146473e-08 -6.0741263e-08 -2.4698232e-08 -389.32058 0 284641 -389.32058 -389.32058 -1.7776178e-08 -1.0677986e-08 -3.1352115e-08 -1.1298433e-08 -389.32058 0 Loop time of 0.748037 on 1 procs for 873 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318990461 -389.320577408 -389.320577408 Force two-norm initial, final = 0.417659 4.18416e-11 Force max component initial, final = 0.389565 3.72224e-11 Final line search alpha, max atom move = 1 3.72224e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58797 | 0.58797 | 0.58797 | 0.0 | 78.60 Neigh | 0.048466 | 0.048466 | 0.048466 | 0.0 | 6.48 Comm | 0.027859 | 0.027859 | 0.027859 | 0.0 | 3.72 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.14 Other | | 0.08253 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284641 -389.349 -389.349 -155.39761 -102.26245 -12.436746 -351.49363 -389.349 0 284700 -389.35059 -389.35059 -3.4629159 -4.0230363 -6.7972345 0.43152313 -389.35059 0 284800 -389.35067 -389.35067 -2.708412 -5.0577611 -1.1007418 -1.966733 -389.35067 0 284900 -389.35067 -389.35067 -0.8443482 -1.1680373 -0.82426767 -0.54073962 -389.35067 0 285000 -389.35068 -389.35068 0.093809063 -0.21776425 -0.034125683 0.53331713 -389.35068 0 285100 -389.35068 -389.35068 0.0063174157 -0.034671872 0.0062404304 0.047383688 -389.35068 0 285200 -389.35068 -389.35068 2.2170929e-06 6.5832461e-05 -4.6539322e-05 -1.264186e-05 -389.35068 0 285300 -389.35068 -389.35068 1.1688962e-07 1.6135965e-07 1.0621872e-07 8.3090501e-08 -389.35068 0 285400 -389.35068 -389.35068 -4.4431253e-09 -5.6534512e-09 -1.442507e-10 -7.5316741e-09 -389.35068 0 Loop time of 0.878837 on 1 procs for 759 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348997199 -389.350677498 -389.350677498 Force two-norm initial, final = 0.447339 1.13875e-11 Force max component initial, final = 0.417347 8.94433e-12 Final line search alpha, max atom move = 1 8.94433e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69663 | 0.69663 | 0.69663 | 0.0 | 79.27 Neigh | 0.026377 | 0.026377 | 0.026377 | 0.0 | 3.00 Comm | 0.04909 | 0.04909 | 0.04909 | 0.0 | 5.59 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.09 Other | | 0.1058 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285400 -389.36309 -389.36309 -137.85965 -102.4598 -1.9392695 -309.17989 -389.36309 0 285500 -389.36413 -389.36413 -1.5040761 0.48649159 -2.0549909 -2.943729 -389.36413 0 285600 -389.36414 -389.36414 -2.8627735 -2.0873901 -5.3842926 -1.1166378 -389.36414 0 285700 -389.36414 -389.36414 -1.7840248 -2.0031709 -0.24583711 -3.1030663 -389.36414 0 285800 -389.36414 -389.36414 -0.090284206 -0.073612776 -0.11502931 -0.08221053 -389.36414 0 285900 -389.36414 -389.36414 -0.00076845431 -0.0061685562 0.00094236293 0.0029208303 -389.36414 0 286000 -389.36414 -389.36414 -0.00044407841 -0.00050373217 -0.00071202039 -0.00011648267 -389.36414 0 286100 -389.36414 -389.36414 -1.4620987e-06 2.3959644e-06 1.8866307e-06 -8.6688911e-06 -389.36414 0 286200 -389.36414 -389.36414 -5.7864867e-08 -3.1307222e-08 -1.0289597e-07 -3.9391404e-08 -389.36414 0 286258 -389.36414 -389.36414 -1.3493475e-09 -1.2507337e-09 -8.267151e-10 -1.9705938e-09 -389.36414 0 Loop time of 0.724358 on 1 procs for 858 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363088156 -389.364144932 -389.364144932 Force two-norm initial, final = 0.394026 6.78811e-12 Force max component initial, final = 0.366993 2.33943e-12 Final line search alpha, max atom move = 1 2.33943e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54757 | 0.54757 | 0.54757 | 0.0 | 75.59 Neigh | 0.037917 | 0.037917 | 0.037917 | 0.0 | 5.23 Comm | 0.031959 | 0.031959 | 0.031959 | 0.0 | 4.41 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.11 Other | | 0.106 | | | 14.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286258 -389.35258 -389.35258 -7.3781602 -43.627474 27.288492 -5.7954987 -389.35258 0 286300 -389.35269 -389.35269 -0.58623419 -0.86724584 -0.25132991 -0.64012683 -389.35269 0 286400 -389.35269 -389.35269 -0.0020286251 -0.0024498148 -0.0020849129 -0.0015511477 -389.35269 0 286500 -389.35269 -389.35269 -0.00018685743 0.000317883 0.00013411822 -0.0010125735 -389.35269 0 286600 -389.35269 -389.35269 -1.2608184e-05 3.8433024e-06 -1.5523765e-05 -2.6144089e-05 -389.35269 0 286700 -389.35269 -389.35269 -1.9586314e-07 -2.2019739e-07 -3.7312939e-07 5.7373623e-09 -389.35269 0 286734 -389.35269 -389.35269 -4.8105532e-09 2.3075167e-09 -8.8070695e-09 -7.932107e-09 -389.35269 0 Loop time of 0.341155 on 1 procs for 476 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352579417 -389.352685318 -389.352685318 Force two-norm initial, final = 0.0739657 1.66369e-11 Force max component initial, final = 0.051772 1.04503e-11 Final line search alpha, max atom move = 1 1.04503e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30284 | 0.30284 | 0.30284 | 0.0 | 88.77 Neigh | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.17 Comm | 0.0087247 | 0.0087247 | 0.0087247 | 0.0 | 2.56 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.12 Other | | 0.02852 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 286734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286734 -389.30996 -389.30996 117.69947 10.928607 60.004184 282.16563 -389.30996 0 286800 -389.3117 -389.3117 -2.0282083 -2.0467059 -2.05177 -1.9861488 -389.3117 0 286900 -389.31171 -389.31171 0.18807063 0.23408178 0.099870562 0.23025955 -389.31171 0 287000 -389.31171 -389.31171 0.1406874 0.33556266 0.08831877 -0.0018192203 -389.31171 0 287100 -389.31171 -389.31171 0.00037552018 0.010322895 0.018859037 -0.028055371 -389.31171 0 287200 -389.31171 -389.31171 -0.00012221093 -0.00016859315 -0.0002263791 2.8339468e-05 -389.31171 0 287237 -389.31171 -389.31171 1.0512606e-05 7.5819253e-06 2.0014717e-05 3.9411761e-06 -389.31171 0 Loop time of 0.325787 on 1 procs for 503 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309963457 -389.311707764 -389.311707764 Force two-norm initial, final = 0.374082 4.82305e-08 Force max component initial, final = 0.334838 2.37531e-08 Final line search alpha, max atom move = 1 2.37531e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26729 | 0.26729 | 0.26729 | 0.0 | 82.05 Neigh | 0.013875 | 0.013875 | 0.013875 | 0.0 | 4.26 Comm | 0.010985 | 0.010985 | 0.010985 | 0.0 | 3.37 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.14 Other | | 0.03309 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287237 -389.23909 -389.23909 198.13695 81.433818 75.68408 437.29296 -389.23909 0 287300 -389.24262 -389.24262 -31.8284 -21.353779 -50.677593 -23.453827 -389.24262 0 287400 -389.24267 -389.24267 -1.8885465 -2.3703869 -1.2172333 -2.0780194 -389.24267 0 287500 -389.24267 -389.24267 0.018578906 -0.26909 -0.22731359 0.5521403 -389.24267 0 287600 -389.24267 -389.24267 -0.015387183 -0.012952031 -0.014861567 -0.018347952 -389.24267 0 287700 -389.24267 -389.24267 -2.2783971e-05 -2.3200654e-05 -0.00026316146 0.0002180102 -389.24267 0 287800 -389.24267 -389.24267 -4.7154906e-07 -1.632999e-05 7.8738097e-06 7.0415329e-06 -389.24267 0 287900 -389.24267 -389.24267 2.9656973e-09 4.9872791e-09 -2.9933029e-09 6.9031158e-09 -389.24267 0 287914 -389.24267 -389.24267 5.6874653e-08 3.2255928e-08 -2.2912945e-08 1.6128098e-07 -389.24267 0 Loop time of 0.558445 on 1 procs for 677 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239088279 -389.242666384 -389.242666384 Force two-norm initial, final = 0.579309 2.06608e-10 Force max component initial, final = 0.51902 1.91405e-10 Final line search alpha, max atom move = 1 1.91405e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47211 | 0.47211 | 0.47211 | 0.0 | 84.54 Neigh | 0.023416 | 0.023416 | 0.023416 | 0.0 | 4.19 Comm | 0.015676 | 0.015676 | 0.015676 | 0.0 | 2.81 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.10 Other | | 0.04654 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287914 -389.14597 -389.14597 295.67616 174.00889 92.046495 620.97311 -389.14597 0 288000 -389.15195 -389.15195 -5.7674624 -26.403959 17.253425 -8.1518533 -389.15195 0 288100 -389.15197 -389.15197 -1.6569652 -3.0651684 -0.78549462 -1.1202325 -389.15197 0 288200 -389.15197 -389.15197 -0.70643697 0.54254545 0.28117611 -2.9430325 -389.15197 0 288300 -389.15197 -389.15197 -0.21688817 -0.204239 -0.21584055 -0.23058496 -389.15197 0 288400 -389.15197 -389.15197 -0.11841472 -0.083456419 -0.18465209 -0.08713565 -389.15197 0 288500 -389.15197 -389.15197 -0.056659085 -0.052772589 -0.081726307 -0.03547836 -389.15197 0 288600 -389.15197 -389.15197 -0.20783991 -0.0054595426 -0.31821308 -0.2998471 -389.15197 0 288700 -389.15197 -389.15197 0.0013121253 -0.088525564 0.032295685 0.060166254 -389.15197 0 288800 -389.15197 -389.15197 3.5900786e-05 -0.00011867473 -0.00012987185 0.00035624895 -389.15197 0 288900 -389.15197 -389.15197 1.5853435e-06 1.5609905e-06 3.2939413e-07 2.8656458e-06 -389.15197 0 289000 -389.15197 -389.15197 -8.4943059e-07 -1.100791e-06 -5.4105869e-07 -9.0644208e-07 -389.15197 0 289100 -389.15197 -389.15197 3.623646e-10 -4.5021936e-10 6.950876e-10 8.4222557e-10 -389.15197 0 289187 -389.15197 -389.15197 -1.4508741e-09 -1.0609813e-09 -2.2896295e-09 -1.0020116e-09 -389.15197 0 Loop time of 0.995358 on 1 procs for 1273 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.145967979 -389.151971733 -389.151971733 Force two-norm initial, final = 0.822895 4.22674e-12 Force max component initial, final = 0.737238 2.7193e-12 Final line search alpha, max atom move = 1 2.7193e-12 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83452 | 0.83452 | 0.83452 | 0.0 | 83.84 Neigh | 0.020254 | 0.020254 | 0.020254 | 0.0 | 2.03 Comm | 0.027922 | 0.027922 | 0.027922 | 0.0 | 2.81 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.12 Other | | 0.1112 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289187 -389.04059 -389.04059 342.71214 205.5426 95.28007 727.31374 -389.04059 0 289200 -389.0472 -389.0472 0.074625876 24.899046 -8.6372691 -16.037899 -389.0472 0 289300 -389.04818 -389.04818 15.297541 17.100506 9.2365648 19.555553 -389.04818 0 289400 -389.04819 -389.04819 -0.22987708 0.19254427 -0.15783224 -0.72434327 -389.04819 0 289500 -389.04819 -389.04819 -0.12080808 -0.56161039 -0.061854979 0.26104112 -389.04819 0 289600 -389.04819 -389.04819 -0.048403102 0.63533322 -0.44622433 -0.3343182 -389.04819 0 289700 -389.04819 -389.04819 0.0094125522 -0.014435196 0.030897927 0.011774926 -389.04819 0 289800 -389.04819 -389.04819 8.1213538e-05 -0.0035657144 0.0087523972 -0.0049430423 -389.04819 0 289900 -389.04819 -389.04819 6.2510513e-07 -3.924872e-07 -3.4520441e-07 2.613007e-06 -389.04819 0 290000 -389.04819 -389.04819 -1.7087926e-08 4.9420464e-08 9.9253972e-08 -1.9993822e-07 -389.04819 0 290100 -389.04819 -389.04819 -6.4476997e-09 -8.0989849e-09 -4.3004585e-09 -6.9436557e-09 -389.04819 0 290171 -389.04819 -389.04819 -4.0209469e-09 -3.6235524e-09 -3.3900558e-09 -5.0492324e-09 -389.04819 0 Loop time of 0.774309 on 1 procs for 984 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040588775 -389.048187763 -389.048187763 Force two-norm initial, final = 0.956529 8.82556e-12 Force max component initial, final = 0.863866 5.99668e-12 Final line search alpha, max atom move = 1 5.99668e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61825 | 0.61825 | 0.61825 | 0.0 | 79.85 Neigh | 0.019715 | 0.019715 | 0.019715 | 0.0 | 2.55 Comm | 0.034863 | 0.034863 | 0.034863 | 0.0 | 4.50 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.11 Other | | 0.1004 | | | 12.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290171 -388.93117 -388.93117 390.89666 247.57006 130.33996 794.77995 -388.93117 0 290200 -388.93933 -388.93933 -49.462079 -39.810045 -11.605435 -96.970756 -388.93933 0 290300 -388.94003 -388.94003 0.65271744 -0.096250828 0.88371339 1.1706898 -388.94003 0 290400 -388.94003 -388.94003 2.0289608 0.80545807 1.009649 4.2717752 -388.94003 0 290500 -388.94003 -388.94003 0.38306194 1.331891 0.31237335 -0.49507859 -388.94003 0 290600 -388.94004 -388.94004 -0.032995251 -0.044632302 0.0073207483 -0.061674199 -388.94004 0 290700 -388.94004 -388.94004 -0.00078341482 0.01866078 0.025488945 -0.046499969 -388.94004 0 290800 -388.94004 -388.94004 -0.036082355 -0.015202628 -0.072321121 -0.020723316 -388.94004 0 290900 -388.94004 -388.94004 2.0214266e-06 -0.0011094321 -0.00053045466 0.0016459511 -388.94004 0 291000 -388.94004 -388.94004 1.8343781e-06 -5.385197e-06 7.4197154e-06 3.4686159e-06 -388.94004 0 291100 -388.94004 -388.94004 -8.4623552e-09 -2.7944112e-09 -2.2007873e-08 -5.8478153e-10 -388.94004 0 291200 -388.94004 -388.94004 2.7863275e-09 2.7603248e-09 3.2364766e-09 2.3621811e-09 -388.94004 0 291222 -388.94004 -388.94004 1.0432769e-09 6.9157611e-10 2.0400599e-09 3.9819482e-10 -388.94004 0 Loop time of 1.05277 on 1 procs for 1051 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931171843 -388.940035666 -388.940035666 Force two-norm initial, final = 1.05217 3.2358e-12 Force max component initial, final = 0.944495 2.4258e-12 Final line search alpha, max atom move = 1 2.4258e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89907 | 0.89907 | 0.89907 | 0.0 | 85.40 Neigh | 0.022032 | 0.022032 | 0.022032 | 0.0 | 2.09 Comm | 0.034992 | 0.034992 | 0.034992 | 0.0 | 3.32 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.09 Other | | 0.09549 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291222 -388.82732 -388.82732 413.82587 279.98594 140.96226 820.5294 -388.82732 0 291300 -388.8369 -388.8369 -2.0812408 -4.8468783 -0.074485139 -1.322359 -388.8369 0 291400 -388.83703 -388.83703 0.48576457 0.48820174 0.50056202 0.46852996 -388.83703 0 291500 -388.83704 -388.83704 -0.52957132 -0.88367465 -0.55078096 -0.15425835 -388.83704 0 291600 -388.83704 -388.83704 -0.052223924 -0.25803409 -0.11544627 0.21680859 -388.83704 0 291700 -388.83704 -388.83704 -0.021047363 0.0013088736 -0.036412622 -0.02803834 -388.83704 0 291800 -388.83704 -388.83704 0.017472775 0.022037047 0.0047674953 0.025613783 -388.83704 0 291900 -388.83704 -388.83704 0.024941127 0.062875652 0.022946225 -0.010998497 -388.83704 0 292000 -388.83704 -388.83704 -2.0073998e-06 -1.8154599e-05 1.1451407e-05 6.809934e-07 -388.83704 0 292100 -388.83704 -388.83704 1.5521776e-09 -6.4438052e-09 6.1900189e-09 4.9103192e-09 -388.83704 0 292200 -388.83704 -388.83704 7.9067087e-10 -3.8019191e-09 3.1907567e-09 2.983175e-09 -388.83704 0 292222 -388.83704 -388.83704 -6.7955497e-09 4.5120474e-09 -1.427629e-08 -1.0622406e-08 -388.83704 0 Loop time of 0.821441 on 1 procs for 1000 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 = -388.827318405 -388.837036343 -388.837036343 Force two-norm initial, final = 1.09219 2.28919e-11 Force max component initial, final = 0.975726 1.6989e-11 Final line search alpha, max atom move = 1 1.6989e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6729 | 0.6729 | 0.6729 | 0.0 | 81.92 Neigh | 0.02578 | 0.02578 | 0.02578 | 0.0 | 3.14 Comm | 0.024617 | 0.024617 | 0.024617 | 0.0 | 3.00 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.03 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.12 Other | | 0.09697 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292222 -388.73689 -388.73689 411.08186 301.16072 134.17986 797.905 -388.73689 0 292300 -388.74653 -388.74653 -3.1741252 -1.3227913 -1.8144748 -6.3851094 -388.74653 0 292400 -388.7466 -388.7466 -2.4524176 -1.0998883 -4.7572477 -1.5001167 -388.7466 0 292500 -388.74661 -388.74661 -4.7253387 -5.5349553 -1.7985107 -6.8425501 -388.74661 0 292600 -388.74663 -388.74663 -0.35989496 -2.0740762 0.17476263 0.81962871 -388.74663 0 292700 -388.74663 -388.74663 -0.21342367 -0.43150265 0.062498861 -0.27126721 -388.74663 0 292800 -388.74663 -388.74663 -0.066497154 0.18225767 -0.10427911 -0.27747002 -388.74663 0 292900 -388.74663 -388.74663 -0.25226852 0.040911302 -0.51499676 -0.28272011 -388.74663 0 293000 -388.74663 -388.74663 -0.0058527501 -0.0078360559 -0.0044272757 -0.0052949186 -388.74663 0 293016 -388.74663 -388.74663 -0.003464419 -0.0012016338 -0.00032145773 -0.0088701655 -388.74663 0 Loop time of 0.583004 on 1 procs for 794 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.736894985 -388.746631319 -388.746631319 Force two-norm initial, final = 1.0699 2.59667e-05 Force max component initial, final = 0.949543 1.05558e-05 Final line search alpha, max atom move = 1 1.05558e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45851 | 0.45851 | 0.45851 | 0.0 | 78.65 Neigh | 0.042141 | 0.042141 | 0.042141 | 0.0 | 7.23 Comm | 0.020883 | 0.020883 | 0.020883 | 0.0 | 3.58 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.14 Other | | 0.06054 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293016 -388.66339 -388.66339 364.31412 297.36995 97.901881 697.67054 -388.66339 0 293100 -388.67145 -388.67145 18.570143 29.92761 11.830201 13.952617 -388.67145 0 293200 -388.67165 -388.67165 3.1547955 5.4802686 -1.2726983 5.2568162 -388.67165 0 293300 -388.67166 -388.67166 1.6596151 1.0314714 0.45448004 3.4928939 -388.67166 0 293400 -388.67166 -388.67166 0.010107924 0.20133387 -0.33149525 0.16048515 -388.67166 0 293500 -388.67166 -388.67166 0.00062839912 -0.092043664 0.072917967 0.021010894 -388.67166 0 293600 -388.67166 -388.67166 -0.0043469729 -0.0044015884 -0.0047849567 -0.0038543737 -388.67166 0 293700 -388.67166 -388.67166 -0.00060432524 -0.00052780693 -0.00064006598 -0.00064510282 -388.67166 0 293800 -388.67166 -388.67166 3.2309589e-07 -2.4844349e-07 -5.9637993e-07 1.8141111e-06 -388.67166 0 293900 -388.67166 -388.67166 1.2045038e-08 -6.1976605e-09 1.5601883e-08 2.6730891e-08 -388.67166 0 293961 -388.67166 -388.67166 1.9883423e-09 2.5776563e-09 1.2587365e-09 2.128634e-09 -388.67166 0 Loop time of 0.823013 on 1 procs for 945 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 = -388.663388694 -388.671661636 -388.671661636 Force two-norm initial, final = 0.946826 5.11288e-12 Force max component initial, final = 0.830937 3.07209e-12 Final line search alpha, max atom move = 1 3.07209e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67639 | 0.67639 | 0.67639 | 0.0 | 82.18 Neigh | 0.043385 | 0.043385 | 0.043385 | 0.0 | 5.27 Comm | 0.025401 | 0.025401 | 0.025401 | 0.0 | 3.09 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.12 Other | | 0.07666 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293961 -388.60579 -388.60579 336.06377 314.47269 81.178618 612.54001 -388.60579 0 294000 -388.6134 -388.6134 24.731184 21.017414 16.91999 36.256148 -388.6134 0 294100 -388.61409 -388.61409 0.29033006 -4.5174465 -0.23302364 5.6214603 -388.61409 0 294200 -388.6141 -388.6141 1.0373074 0.52861641 1.0581988 1.5251069 -388.6141 0 294300 -388.6141 -388.6141 0.47557765 1.0523284 -0.22798774 0.60239227 -388.6141 0 294400 -388.6141 -388.6141 -0.0057933828 0.072856154 0.017625456 -0.10786176 -388.6141 0 294500 -388.6141 -388.6141 -0.0020285174 -0.0047848807 -0.0016257506 0.00032507903 -388.6141 0 294600 -388.6141 -388.6141 -1.1627007e-05 -1.0943974e-05 -1.3454435e-05 -1.0482611e-05 -388.6141 0 294700 -388.6141 -388.6141 -2.0034508e-07 -2.6745593e-07 -5.72678e-08 -2.763115e-07 -388.6141 0 294800 -388.6141 -388.6141 -9.0901019e-09 -4.9701224e-09 4.3617369e-08 -6.5917552e-08 -388.6141 0 294900 -388.6141 -388.6141 -6.3133737e-09 -1.879642e-09 1.6112787e-08 -3.3173266e-08 -388.6141 0 295000 -388.6141 -388.6141 -4.9135455e-09 -1.0482648e-09 1.8587775e-09 -1.5551149e-08 -388.6141 0 295046 -388.6141 -388.6141 3.681815e-09 4.162509e-09 6.1732804e-10 6.265608e-09 -388.6141 0 Loop time of 1.02952 on 1 procs for 1085 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 = -388.605788416 -388.614104575 -388.614104575 Force two-norm initial, final = 0.855996 1.08078e-11 Force max component initial, final = 0.730106 7.46726e-12 Final line search alpha, max atom move = 1 7.46726e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83026 | 0.83026 | 0.83026 | 0.0 | 80.65 Neigh | 0.035484 | 0.035484 | 0.035484 | 0.0 | 3.45 Comm | 0.05077 | 0.05077 | 0.05077 | 0.0 | 4.93 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.10 Other | | 0.1117 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295046 -388.57089 -388.57089 304.22796 347.54578 57.115113 508.02299 -388.57089 0 295100 -388.58007 -388.58007 26.132693 54.682291 22.028348 1.6874407 -388.58007 0 295200 -388.58142 -388.58142 3.1709826 10.261751 -3.6373578 2.8885548 -388.58142 0 295300 -388.58144 -388.58144 0.46775374 0.57082573 1.8464908 -1.0140553 -388.58144 0 295400 -388.58144 -388.58144 -0.32672197 -0.93298596 -0.97475716 0.9275772 -388.58144 0 295500 -388.58145 -388.58145 -0.25641518 -0.20060174 1.0258209 -1.5944647 -388.58145 0 295600 -388.58145 -388.58145 0.16886712 0.27244377 0.15572122 0.078436381 -388.58145 0 295700 -388.58145 -388.58145 0.28712539 0.25247152 0.46534617 0.14355849 -388.58145 0 295800 -388.58145 -388.58145 0.040366837 0.032646362 0.044715435 0.043738713 -388.58145 0 295875 -388.58145 -388.58145 -0.0017802483 -0.0017614492 -0.0020012154 -0.0015780803 -388.58145 0 Loop time of 0.795449 on 1 procs for 829 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 = -388.570887251 -388.581445231 -388.581445231 Force two-norm initial, final = 0.759121 3.85404e-06 Force max component initial, final = 0.606078 2.39221e-06 Final line search alpha, max atom move = 1 2.39221e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62116 | 0.62116 | 0.62116 | 0.0 | 78.09 Neigh | 0.07321 | 0.07321 | 0.07321 | 0.0 | 9.20 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 2.71 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.10 Other | | 0.07855 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295875 -388.56574 -388.56574 248.28597 309.35093 44.472545 391.03442 -388.56574 0 295900 -388.57017 -388.57017 25.417864 -5.4810856 -17.283344 99.018022 -388.57017 0 296000 -388.57242 -388.57242 12.629055 19.1702 0.64847048 18.068496 -388.57242 0 296100 -388.57252 -388.57252 8.1428388 5.7814283 17.128018 1.5190698 -388.57252 0 296200 -388.57263 -388.57263 8.3194925 -0.4844774 9.5782807 15.864674 -388.57263 0 296300 -388.57284 -388.57284 -3.265714 -3.6896827 -4.5260719 -1.5813873 -388.57284 0 296400 -388.57286 -388.57286 0.033601315 0.083299124 0.1105001 -0.09299528 -388.57286 0 296500 -388.57286 -388.57286 0.0042872316 -0.018338372 0.014984921 0.016215146 -388.57286 0 296600 -388.57286 -388.57286 3.3283993e-05 -0.00019973211 0.00025354565 4.6038436e-05 -388.57286 0 296638 -388.57286 -388.57286 -1.6295847e-06 -2.747748e-06 -5.6639644e-07 -1.5746098e-06 -388.57286 0 Loop time of 0.600703 on 1 procs for 763 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.565735043 -388.572864645 -388.572864645 Force two-norm initial, final = 0.610677 3.11619e-08 Force max component initial, final = 0.467202 7.7062e-09 Final line search alpha, max atom move = 1 7.7062e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42492 | 0.42492 | 0.42492 | 0.0 | 70.74 Neigh | 0.10186 | 0.10186 | 0.10186 | 0.0 | 16.96 Comm | 0.02297 | 0.02297 | 0.02297 | 0.0 | 3.82 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.11 Other | | 0.05016 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 303 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296638 -388.57219 -388.57219 182.37019 221.11202 45.43296 280.5656 -388.57219 0 296700 -388.57478 -388.57478 -0.71469138 -4.2517248 2.6706355 -0.56298486 -388.57478 0 296800 -388.57493 -388.57493 -1.0569076 0.27689728 -2.2713975 -1.1762227 -388.57493 0 296900 -388.57493 -388.57493 -0.44010369 -0.71528837 -0.38906426 -0.21595844 -388.57493 0 297000 -388.57493 -388.57493 1.2406775 0.074227661 0.32439156 3.3234132 -388.57493 0 297100 -388.57493 -388.57493 -0.0062985198 -0.0649965 0.088181744 -0.042080803 -388.57493 0 297200 -388.57493 -388.57493 -0.0012735817 -0.0032221397 0.0012957497 -0.001894355 -388.57493 0 297300 -388.57493 -388.57493 -2.6701588e-06 -6.5776596e-06 -9.4325441e-07 -4.8956251e-07 -388.57493 0 297400 -388.57493 -388.57493 3.1578094e-08 -1.025543e-07 1.514885e-07 4.5800091e-08 -388.57493 0 297492 -388.57493 -388.57493 7.3365755e-08 6.806808e-08 5.7851202e-08 9.4177983e-08 -388.57493 0 Loop time of 0.627734 on 1 procs for 854 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.572192541 -388.574933113 -388.574933113 Force two-norm initial, final = 0.438019 1.55671e-10 Force max component initial, final = 0.335632 1.1266e-10 Final line search alpha, max atom move = 1 1.1266e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51347 | 0.51347 | 0.51347 | 0.0 | 81.80 Neigh | 0.030284 | 0.030284 | 0.030284 | 0.0 | 4.82 Comm | 0.022117 | 0.022117 | 0.022117 | 0.0 | 3.52 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.03 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.13 Other | | 0.06089 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297492 -388.57724 -388.57724 58.400234 59.646902 19.975419 95.578381 -388.57724 0 297500 -388.57738 -388.57738 89.211008 49.342979 102.93563 115.35442 -388.57738 0 297600 -388.57753 -388.57753 -0.38587326 -0.79657518 0.080670595 -0.44171519 -388.57753 0 297700 -388.57753 -388.57753 0.36574488 0.41242109 0.25569305 0.42912051 -388.57753 0 297800 -388.57753 -388.57753 0.00020090518 0.00010971883 -9.0387053e-06 0.00050203541 -388.57753 0 297900 -388.57753 -388.57753 4.6759389e-08 -1.4112125e-06 -1.792213e-06 3.3437037e-06 -388.57753 0 297947 -388.57753 -388.57753 4.0688684e-07 -1.2693121e-05 8.9575401e-06 4.9562419e-06 -388.57753 0 Loop time of 0.286255 on 1 procs for 455 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.577236814 -388.577530272 -388.577530272 Force two-norm initial, final = 0.139402 1.95969e-08 Force max component initial, final = 0.114427 1.51998e-08 Final line search alpha, max atom move = 1 1.51998e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23593 | 0.23593 | 0.23593 | 0.0 | 82.42 Neigh | 0.011871 | 0.011871 | 0.011871 | 0.0 | 4.15 Comm | 0.0096269 | 0.0096269 | 0.0096269 | 0.0 | 3.36 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.13 Other | | 0.02836 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297947 -388.5771 -388.5771 -35.015597 -29.880328 -15.004309 -60.162155 -388.5771 0 298000 -388.5772 -388.5772 -0.46836793 -1.7474136 0.68998079 -0.34767096 -388.5772 0 298100 -388.57721 -388.57721 -0.12735143 -0.35589611 0.0010131916 -0.027171365 -388.57721 0 298200 -388.57721 -388.57721 -0.048460138 -0.034575135 -0.091023331 -0.019781947 -388.57721 0 298300 -388.57721 -388.57721 0.080738024 0.078035029 0.30479828 -0.14061924 -388.57721 0 298400 -388.57721 -388.57721 0.00278939 0.0029583202 0.0026735886 0.0027362612 -388.57721 0 298500 -388.57721 -388.57721 -1.3467726e-07 -3.7712485e-06 2.2474861e-06 1.1197306e-06 -388.57721 0 298600 -388.57721 -388.57721 -9.7340672e-07 -1.1582854e-06 -5.2553663e-07 -1.2363981e-06 -388.57721 0 298700 -388.57721 -388.57721 2.8904836e-07 2.6820779e-07 3.1979663e-07 2.7914066e-07 -388.57721 0 298800 -388.57721 -388.57721 1.05955e-09 4.145914e-09 1.6912759e-09 -2.6585397e-09 -388.57721 0 298842 -388.57721 -388.57721 2.5810182e-08 2.8807663e-08 2.6345947e-08 2.2276937e-08 -388.57721 0 Loop time of 0.574482 on 1 procs for 895 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57710058 -388.577210269 -388.577210269 Force two-norm initial, final = 0.0841244 5.3999e-11 Force max component initial, final = 0.0720447 3.44925e-11 Final line search alpha, max atom move = 1 3.44925e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4852 | 0.4852 | 0.4852 | 0.0 | 84.46 Neigh | 0.0073056 | 0.0073056 | 0.0073056 | 0.0 | 1.27 Comm | 0.019174 | 0.019174 | 0.019174 | 0.0 | 3.34 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.14 Other | | 0.06186 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298842 -388.57392 -388.57392 -149.4681 -153.2977 -48.272494 -246.8341 -388.57392 0 298900 -388.57552 -388.57552 1.1198549 -4.5988677 4.7525478 3.2058847 -388.57552 0 299000 -388.57562 -388.57562 -1.3511903 -0.85982016 -1.9914017 -1.2023491 -388.57562 0 299100 -388.57563 -388.57563 -4.3693999 -2.6953577 -4.7942333 -5.6186085 -388.57563 0 299200 -388.57563 -388.57563 0.46733896 0.59709563 0.65833696 0.14658428 -388.57563 0 299300 -388.57564 -388.57564 0.65692014 0.3425818 0.52390984 1.1042688 -388.57564 0 299400 -388.57564 -388.57564 0.15583563 0.1334866 0.24107505 0.09294523 -388.57564 0 299500 -388.57564 -388.57564 0.24765567 0.16628109 0.20661366 0.37007227 -388.57564 0 299600 -388.57564 -388.57564 -0.012565109 -0.021052137 0.0036370633 -0.020280252 -388.57564 0 299700 -388.57564 -388.57564 -0.001106594 0.00079825302 -0.002370824 -0.001747211 -388.57564 0 299800 -388.57564 -388.57564 -1.3630902e-06 2.6561403e-06 -1.2879977e-06 -5.4574133e-06 -388.57564 0 299900 -388.57564 -388.57564 -6.4345885e-08 -2.7661089e-07 -4.3081143e-07 5.1438466e-07 -388.57564 0 300000 -388.57564 -388.57564 -1.8814274e-08 -1.1650504e-08 -2.6241714e-08 -1.8550605e-08 -388.57564 0 300006 -388.57564 -388.57564 2.0806218e-08 1.9744141e-08 1.9719261e-08 2.2955251e-08 -388.57564 0 Loop time of 0.854375 on 1 procs for 1164 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.573922573 -388.575640231 -388.575640231 Force two-norm initial, final = 0.358379 4.36898e-11 Force max component initial, final = 0.295542 2.74847e-11 Final line search alpha, max atom move = 1 2.74847e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69295 | 0.69295 | 0.69295 | 0.0 | 81.11 Neigh | 0.020768 | 0.020768 | 0.020768 | 0.0 | 2.43 Comm | 0.040845 | 0.040845 | 0.040845 | 0.0 | 4.78 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.12 Other | | 0.09856 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300006 -388.57595 -388.57595 -238.16145 -280.80016 -57.267749 -376.41645 -388.57595 0 300100 -388.58154 -388.58154 73.278345 85.166679 100.86754 33.800813 -388.58154 0 300200 -388.58166 -388.58166 -0.06645647 2.0625834 0.37724966 -2.6392025 -388.58166 0 300300 -388.58166 -388.58166 0.08497203 0.15568754 -0.062428434 0.16165698 -388.58166 0 300400 -388.58166 -388.58166 -0.0012213088 0.0026601842 -0.0013835023 -0.0049406085 -388.58166 0 300500 -388.58166 -388.58166 -0.0040999968 -0.0036985292 -0.0044608691 -0.0041405919 -388.58166 0 300549 -388.58166 -388.58166 -8.553757e-05 0.000158767 -0.00072689436 0.00031151465 -388.58166 0 Loop time of 0.589683 on 1 procs for 543 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57595415 -388.581662046 -388.581662046 Force two-norm initial, final = 0.575803 9.65583e-07 Force max component initial, final = 0.450427 8.68543e-07 Final line search alpha, max atom move = 1 8.68543e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48398 | 0.48398 | 0.48398 | 0.0 | 82.08 Neigh | 0.030626 | 0.030626 | 0.030626 | 0.0 | 5.19 Comm | 0.013495 | 0.013495 | 0.013495 | 0.0 | 2.29 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.08 Other | | 0.06098 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300549 -388.59728 -388.59728 -289.46907 -346.79773 -62.3405 -459.26899 -388.59728 0 300600 -388.60565 -388.60565 -64.11937 -98.296776 -65.304077 -28.757258 -388.60565 0 300700 -388.60697 -388.60697 -14.12382 -25.746336 -12.010924 -4.614199 -388.60697 0 300800 -388.60703 -388.60703 -6.489846 -0.60380098 -6.2977554 -12.567982 -388.60703 0 300900 -388.60707 -388.60707 -4.6360059 -6.0715186 -4.7692597 -3.0672394 -388.60707 0 301000 -388.60714 -388.60714 0.24553981 -4.8688316 2.076601 3.52885 -388.60714 0 301100 -388.60715 -388.60715 -0.19593368 -0.65842017 1.2317671 -1.161148 -388.60715 0 301200 -388.60715 -388.60715 0.0067430649 0.013092608 0.0038378135 0.0032987734 -388.60715 0 301300 -388.60715 -388.60715 0.0013518224 0.0015467476 0.0012308905 0.0012778292 -388.60715 0 301400 -388.60715 -388.60715 -3.0072722e-09 -6.5554108e-07 3.8631694e-07 2.6020232e-07 -388.60715 0 301420 -388.60715 -388.60715 -1.8646677e-06 -1.6111675e-06 -2.2430199e-06 -1.7398157e-06 -388.60715 0 Loop time of 0.998624 on 1 procs for 871 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 = -388.597284958 -388.607146783 -388.607146783 Force two-norm initial, final = 0.706912 3.90411e-09 Force max component initial, final = 0.548909 2.67604e-09 Final line search alpha, max atom move = 1 2.67604e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63599 | 0.63599 | 0.63599 | 0.0 | 63.69 Neigh | 0.22529 | 0.22529 | 0.22529 | 0.0 | 22.56 Comm | 0.040189 | 0.040189 | 0.040189 | 0.0 | 4.02 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.09 Other | | 0.09611 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 297 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301420 -388.64808 -388.64808 -309.94102 -330.69025 -74.102676 -525.03012 -388.64808 0 301500 -388.65826 -388.65826 19.325783 35.658099 -1.2273849 23.546636 -388.65826 0 301600 -388.65836 -388.65836 4.8013681 2.0967396 7.6200607 4.6873041 -388.65836 0 301700 -388.65842 -388.65842 3.6201625 5.5430997 5.4891873 -0.17179932 -388.65842 0 301800 -388.6585 -388.6585 -1.1818462 9.5391779 22.440616 -35.525332 -388.6585 0 301900 -388.65853 -388.65853 1.2452469 0.82987549 1.2093943 1.6964709 -388.65853 0 302000 -388.65853 -388.65853 0.4457427 0.26881148 0.60102738 0.46738925 -388.65853 0 302100 -388.65853 -388.65853 0.48566056 0.82522249 0.22236121 0.40939799 -388.65853 0 302200 -388.65853 -388.65853 0.0047539064 0.008364208 -0.099478718 0.10537623 -388.65853 0 302300 -388.65853 -388.65853 0.0058161448 -0.065642752 -0.084798502 0.16788969 -388.65853 0 302400 -388.65853 -388.65853 -0.073396336 -0.070006104 -0.070736623 -0.079446282 -388.65853 0 302500 -388.65853 -388.65853 -0.00076545847 -0.078392883 0.032991836 0.043104672 -388.65853 0 302600 -388.65853 -388.65853 4.5818474e-06 3.7337844e-05 -0.00017348064 0.00014988834 -388.65853 0 302689 -388.65853 -388.65853 1.6136239e-09 -6.2215962e-07 -5.1584855e-07 1.142849e-06 -388.65853 0 Loop time of 0.954312 on 1 procs for 1269 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648080446 -388.65852996 -388.65852996 Force two-norm initial, final = 0.767797 1.32106e-08 Force max component initial, final = 0.626631 3.00833e-09 Final line search alpha, max atom move = 1 3.00833e-09 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75553 | 0.75553 | 0.75553 | 0.0 | 79.17 Neigh | 0.06189 | 0.06189 | 0.06189 | 0.0 | 6.49 Comm | 0.03405 | 0.03405 | 0.03405 | 0.0 | 3.57 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.14 Other | | 0.1012 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 164 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302689 -388.7213 -388.7213 -320.34003 -274.69923 -90.642173 -595.6787 -388.7213 0 302700 -388.72735 -388.72735 -252.87281 -259.10031 -347.12642 -152.39169 -388.72735 0 302800 -388.72945 -388.72945 13.19904 17.845498 -4.3510926 26.102715 -388.72945 0 302900 -388.72958 -388.72958 8.3686355 14.172539 0.87697401 10.056394 -388.72958 0 303000 -388.72967 -388.72967 6.771174 -3.2231707 8.6341311 14.902562 -388.72967 0 303100 -388.72975 -388.72975 -3.4475231 -0.55558845 -5.0715382 -4.7154427 -388.72975 0 303200 -388.72976 -388.72976 -2.1371632 -3.4534943 -0.29590968 -2.6620856 -388.72976 0 303300 -388.72976 -388.72976 -1.1842712 0.25190523 -1.9802367 -1.8244821 -388.72976 0 303400 -388.72976 -388.72976 -2.4094997 -2.5931187 -1.7373002 -2.8980804 -388.72976 0 303500 -388.72976 -388.72976 0.11711455 0.15509895 0.31466592 -0.11842121 -388.72976 0 303600 -388.72976 -388.72976 0.051201634 -0.038121132 0.29269048 -0.10096444 -388.72976 0 303700 -388.72976 -388.72976 0.0087509365 0.0074205444 -0.032459724 0.05129199 -388.72976 0 303800 -388.72976 -388.72976 1.2075053e-05 0.00038885711 -0.00043270394 8.0071988e-05 -388.72976 0 303900 -388.72976 -388.72976 2.9498219e-07 8.2414371e-07 -1.0892716e-06 1.1500744e-06 -388.72976 0 303967 -388.72976 -388.72976 -2.7480257e-08 -4.9589457e-08 -4.3626116e-08 1.0774804e-08 -388.72976 0 Loop time of 1.13104 on 1 procs for 1278 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.721304085 -388.729761709 -388.729761709 Force two-norm initial, final = 0.818035 8.54057e-11 Force max component initial, final = 0.71018 5.90752e-11 Final line search alpha, max atom move = 1 5.90752e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81047 | 0.81047 | 0.81047 | 0.0 | 71.66 Neigh | 0.14063 | 0.14063 | 0.14063 | 0.0 | 12.43 Comm | 0.038411 | 0.038411 | 0.038411 | 0.0 | 3.40 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.12 Other | | 0.1399 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 296 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303967 -388.80783 -388.80783 -364.8895 -295.56531 -114.28408 -684.81912 -388.80783 0 304000 -388.81636 -388.81636 -33.148145 -24.148004 -45.390175 -29.906255 -388.81636 0 304100 -388.81703 -388.81703 -8.4269081 -12.28729 -1.0426432 -11.950791 -388.81703 0 304200 -388.81709 -388.81709 -11.676376 -14.459649 -3.1327223 -17.436756 -388.81709 0 304300 -388.81715 -388.81715 -6.1090344 -2.3007099 -1.9644515 -14.061942 -388.81715 0 304400 -388.8172 -388.8172 0.26011609 -1.2082773 1.2394752 0.7491504 -388.8172 0 304500 -388.81721 -388.81721 2.2000804 1.5374745 2.8067975 2.2559692 -388.81721 0 304600 -388.81721 -388.81721 0.25523638 0.70682693 0.35983705 -0.30095483 -388.81721 0 304700 -388.81721 -388.81721 0.10771067 0.14440909 0.12998318 0.048739744 -388.81721 0 304800 -388.81721 -388.81721 0.28397255 0.18637835 0.50107523 0.16446407 -388.81721 0 304900 -388.81721 -388.81721 0.048243065 0.035235678 0.077924975 0.031568543 -388.81721 0 305000 -388.81721 -388.81721 0.0039939137 0.0074793941 -0.0014111362 0.0059134832 -388.81721 0 305100 -388.81721 -388.81721 3.232778e-05 -0.00076950585 0.00090555773 -3.9068539e-05 -388.81721 0 305200 -388.81721 -388.81721 5.5287695e-07 6.2319798e-07 5.4028391e-07 4.9514897e-07 -388.81721 0 305292 -388.81721 -388.81721 -3.2298893e-08 -4.3085383e-08 -2.7861646e-08 -2.5949649e-08 -388.81721 0 Loop time of 1.07387 on 1 procs for 1325 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.807831544 -388.817208152 -388.817208152 Force two-norm initial, final = 0.933087 7.01585e-11 Force max component initial, final = 0.815784 5.12846e-11 Final line search alpha, max atom move = 1 5.12846e-11 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81661 | 0.81661 | 0.81661 | 0.0 | 76.04 Neigh | 0.10593 | 0.10593 | 0.10593 | 0.0 | 9.86 Comm | 0.037957 | 0.037957 | 0.037957 | 0.0 | 3.53 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0013249 | 0.0013249 | 0.0013249 | 0.0 | 0.12 Other | | 0.1118 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 266 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305292 -388.91034 -388.91034 -432.2925 -312.04762 -149.94763 -834.88225 -388.91034 0 305300 -388.91731 -388.91731 156.1022 110.81257 133.63773 223.85631 -388.91731 0 305400 -388.92123 -388.92123 9.4304739 6.7286035 10.213163 11.349655 -388.92123 0 305500 -388.92125 -388.92125 2.7875937 4.0990895 0.56225803 3.7014336 -388.92125 0 305600 -388.92126 -388.92126 2.9373011 0.33513612 5.3157941 3.160973 -388.92126 0 305700 -388.92129 -388.92129 0.20667531 -0.060595737 0.073509803 0.60711187 -388.92129 0 305800 -388.92129 -388.92129 -0.056472802 -0.021313279 -0.074486102 -0.073619026 -388.92129 0 305900 -388.92129 -388.92129 -0.00677421 0.0010248674 -0.0021804845 -0.019167013 -388.92129 0 306000 -388.92129 -388.92129 0.0023726934 -0.015199476 -0.019928378 0.042245934 -388.92129 0 306100 -388.92129 -388.92129 -2.0838939e-06 1.0565672e-06 3.006842e-06 -1.0315091e-05 -388.92129 0 306200 -388.92129 -388.92129 6.5386802e-09 -1.0973358e-07 5.4038548e-08 7.5311074e-08 -388.92129 0 306300 -388.92129 -388.92129 -4.4527346e-09 -5.7573209e-09 8.2105606e-09 -1.5811443e-08 -388.92129 0 306315 -388.92129 -388.92129 1.3953305e-09 4.6916582e-09 1.2301266e-09 -1.7357932e-09 -388.92129 0 Loop time of 0.821726 on 1 procs for 1023 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.910337939 -388.921285575 -388.921285575 Force two-norm initial, final = 1.11364 7.69607e-12 Force max component initial, final = 0.993713 5.57939e-12 Final line search alpha, max atom move = 1 5.57939e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65218 | 0.65218 | 0.65218 | 0.0 | 79.37 Neigh | 0.04437 | 0.04437 | 0.04437 | 0.0 | 5.40 Comm | 0.02797 | 0.02797 | 0.02797 | 0.0 | 3.40 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.14 Other | | 0.09588 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306315 -389.02661 -389.02661 -441.15098 -292.46679 -140.68876 -890.29741 -389.02661 0 306400 -389.0374 -389.0374 3.8623662 4.7172445 6.1584644 0.71138969 -389.0374 0 306500 -389.03746 -389.03746 -4.2461704 -4.8670525 -5.2747365 -2.5967222 -389.03746 0 306600 -389.03746 -389.03746 -1.1438426 -0.33616416 -1.1513955 -1.9439681 -389.03746 0 306700 -389.03746 -389.03746 0.3775468 -0.47245984 0.64329063 0.9618096 -389.03746 0 306800 -389.03746 -389.03746 0.078980487 0.0464312 0.061133764 0.1293765 -389.03746 0 306900 -389.03746 -389.03746 0.17251381 0.19209708 -0.069660674 0.39510502 -389.03746 0 307000 -389.03746 -389.03746 0.025163403 -0.0090255583 0.03215059 0.052365176 -389.03746 0 307100 -389.03746 -389.03746 -3.1496791e-05 -2.7002434e-05 4.5255707e-05 -0.00011274365 -389.03746 0 307200 -389.03746 -389.03746 -2.5408059e-06 -4.1553817e-06 -1.7505605e-06 -1.7164753e-06 -389.03746 0 307300 -389.03746 -389.03746 -2.0585155e-07 -2.3623808e-07 -2.0475258e-07 -1.76564e-07 -389.03746 0 307400 -389.03746 -389.03746 -1.3478969e-08 -1.420397e-08 -1.2364652e-08 -1.3868285e-08 -389.03746 0 307409 -389.03746 -389.03746 4.3890126e-09 5.068848e-09 5.4152484e-09 2.6829412e-09 -389.03746 0 Loop time of 0.796229 on 1 procs for 1094 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02660568 -389.03746042 -389.03746042 Force two-norm initial, final = 1.16729 1.00144e-11 Force max component initial, final = 1.05877 6.43455e-12 Final line search alpha, max atom move = 1 6.43455e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63402 | 0.63402 | 0.63402 | 0.0 | 79.63 Neigh | 0.040104 | 0.040104 | 0.040104 | 0.0 | 5.04 Comm | 0.027068 | 0.027068 | 0.027068 | 0.0 | 3.40 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.13 Other | | 0.09378 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307409 -389.14769 -389.14769 -412.14507 -236.45913 -103.91997 -896.0561 -389.14769 0 307500 -389.15753 -389.15753 5.8875061 22.631041 5.4835878 -10.45211 -389.15753 0 307600 -389.15762 -389.15762 -3.9798406 -1.7382856 -8.7218772 -1.4793589 -389.15762 0 307700 -389.15762 -389.15762 -0.37130174 -0.2424094 0.050009224 -0.92150506 -389.15762 0 307800 -389.15762 -389.15762 -0.12304511 -0.15885299 -0.05659847 -0.15368388 -389.15762 0 307900 -389.15762 -389.15762 0.0029310509 0.0038916051 0.0028301347 0.0020714129 -389.15762 0 307944 -389.15762 -389.15762 0.00050355906 0.0012899773 -0.00032787277 0.00054857265 -389.15762 0 Loop time of 0.514279 on 1 procs for 535 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147686755 -389.157619941 -389.157619941 Force two-norm initial, final = 1.14917 2.06698e-06 Force max component initial, final = 1.06478 1.53162e-06 Final line search alpha, max atom move = 1 1.53162e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40448 | 0.40448 | 0.40448 | 0.0 | 78.65 Neigh | 0.043673 | 0.043673 | 0.043673 | 0.0 | 8.49 Comm | 0.017087 | 0.017087 | 0.017087 | 0.0 | 3.32 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.12 Other | | 0.04831 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 109 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307944 -389.26325 -389.26325 -364.22791 -188.84084 -92.963279 -810.8796 -389.26325 0 308000 -389.27106 -389.27106 -16.505209 -24.132786 -15.522365 -9.860477 -389.27106 0 308100 -389.27126 -389.27126 8.3581107 11.202551 3.7488725 10.122909 -389.27126 0 308200 -389.27129 -389.27129 2.445638 -0.32628708 3.8007563 3.8624448 -389.27129 0 308300 -389.2713 -389.2713 4.3912772 4.2160306 4.8269664 4.1308347 -389.2713 0 308400 -389.27132 -389.27132 -1.2506838 0.94909726 -2.6387492 -2.0623995 -389.27132 0 308500 -389.27132 -389.27132 -0.72405487 0.1055816 -0.57379248 -1.7039537 -389.27132 0 308600 -389.27132 -389.27132 -0.55718301 -1.1043852 -0.28063448 -0.28652935 -389.27132 0 308700 -389.27132 -389.27132 -0.0059797638 -0.040858226 -0.032407914 0.055326849 -389.27132 0 308800 -389.27132 -389.27132 -0.038184464 -0.050339499 -0.035898601 -0.028315291 -389.27132 0 308900 -389.27132 -389.27132 -0.0028342987 -0.0033483744 -0.002584348 -0.0025701738 -389.27132 0 309000 -389.27132 -389.27132 2.1263707e-07 -2.947082e-05 2.0499141e-05 9.6095906e-06 -389.27132 0 309100 -389.27132 -389.27132 3.3830853e-10 2.4170832e-07 1.2442968e-06 -1.4849902e-06 -389.27132 0 309163 -389.27132 -389.27132 4.2547077e-09 1.281524e-09 1.4944561e-08 -3.4619621e-09 -389.27132 0 Loop time of 1.09758 on 1 procs for 1219 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263254805 -389.27131887 -389.27131887 Force two-norm initial, final = 1.03534 1.90826e-11 Force max component initial, final = 0.962931 1.77371e-11 Final line search alpha, max atom move = 1 1.77371e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88467 | 0.88467 | 0.88467 | 0.0 | 80.60 Neigh | 0.070612 | 0.070612 | 0.070612 | 0.0 | 6.43 Comm | 0.033307 | 0.033307 | 0.033307 | 0.0 | 3.03 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.11 Other | | 0.1075 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 144 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309163 -389.36237 -389.36237 -281.25954 -91.330371 -83.382058 -669.0662 -389.36237 0 309200 -389.36775 -389.36775 -28.707491 18.261479 -53.983982 -50.399969 -389.36775 0 309300 -389.36795 -389.36795 -0.60196083 -1.933382 -0.069828328 0.19732784 -389.36795 0 309400 -389.36796 -389.36796 -0.55858623 0.42800176 -2.4685222 0.36476172 -389.36796 0 309500 -389.36796 -389.36796 -0.20412549 0.17558827 -0.5178158 -0.27014895 -389.36796 0 309600 -389.36796 -389.36796 0.054286242 0.053951724 -0.040846784 0.14975379 -389.36796 0 309664 -389.36796 -389.36796 0.00054450637 0.00075148294 0.00028744403 0.00059459212 -389.36796 0 Loop time of 0.44493 on 1 procs for 501 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3623739 -389.367956576 -389.367956576 Force two-norm initial, final = 0.843589 2.25239e-06 Force max component initial, final = 0.794102 8.91342e-07 Final line search alpha, max atom move = 1 8.91342e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35061 | 0.35061 | 0.35061 | 0.0 | 78.80 Neigh | 0.028244 | 0.028244 | 0.028244 | 0.0 | 6.35 Comm | 0.025947 | 0.025947 | 0.025947 | 0.0 | 5.83 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.12 Other | | 0.03952 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309664 -389.43431 -389.43431 -186.68111 -0.10037919 -68.316624 -491.62632 -389.43431 0 309700 -389.43738 -389.43738 -3.3907777 -2.8922196 -3.335605 -3.9445085 -389.43738 0 309800 -389.4375 -389.4375 -1.1781722 1.5144818 -3.7410376 -1.3079609 -389.4375 0 309900 -389.4375 -389.4375 -0.72009001 -0.99500713 -1.2284017 0.063138831 -389.4375 0 310000 -389.4375 -389.4375 -0.38696009 -0.72111116 -0.54343109 0.10366198 -389.4375 0 310100 -389.4375 -389.4375 -0.19973908 -0.21674613 -0.154133 -0.22833812 -389.4375 0 310200 -389.4375 -389.4375 -0.077330498 0.21829504 -0.17140883 -0.27887771 -389.4375 0 310300 -389.4375 -389.4375 -0.033387922 0.038231735 0.017200635 -0.15559614 -389.4375 0 310400 -389.4375 -389.4375 -0.0072220081 -0.094510792 0.026437083 0.046407684 -389.4375 0 310500 -389.4375 -389.4375 -3.4175359e-05 -9.0967325e-05 -1.8556259e-05 6.9975078e-06 -389.4375 0 310578 -389.4375 -389.4375 -7.9728702e-06 -1.0029906e-05 -6.1072854e-06 -7.7814191e-06 -389.4375 0 Loop time of 0.650829 on 1 procs for 914 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434312621 -389.437500489 -389.437500489 Force two-norm initial, final = 0.616827 1.6925e-08 Force max component initial, final = 0.583276 1.18932e-08 Final line search alpha, max atom move = 1 1.18932e-08 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53474 | 0.53474 | 0.53474 | 0.0 | 82.16 Neigh | 0.019413 | 0.019413 | 0.019413 | 0.0 | 2.98 Comm | 0.02253 | 0.02253 | 0.02253 | 0.0 | 3.46 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.17 Other | | 0.07288 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310578 -389.47236 -389.47236 -82.222381 36.603043 -35.718504 -247.55168 -389.47236 0 310600 -389.473 -389.473 -8.2792727 4.4548557 -10.842122 -18.450552 -389.473 0 310700 -389.47306 -389.47306 -0.23417143 -0.10937776 -0.13563861 -0.45749792 -389.47306 0 310800 -389.47306 -389.47306 -0.08555338 -0.41083385 -0.00072372164 0.15489743 -389.47306 0 310900 -389.47306 -389.47306 -0.0096509796 -0.0093126393 -0.0089077677 -0.010732532 -389.47306 0 311000 -389.47306 -389.47306 1.3725556e-05 0.00023370816 0.00040242314 -0.00059495463 -389.47306 0 311037 -389.47306 -389.47306 -8.5303235e-07 -2.5913451e-06 9.2919862e-06 -9.2597382e-06 -389.47306 0 Loop time of 0.54445 on 1 procs for 459 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472360265 -389.473060201 -389.473060201 Force two-norm initial, final = 0.311999 1.85317e-08 Force max component initial, final = 0.293625 1.10205e-08 Final line search alpha, max atom move = 1 1.10205e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42659 | 0.42659 | 0.42659 | 0.0 | 78.35 Neigh | 0.03704 | 0.03704 | 0.03704 | 0.0 | 6.80 Comm | 0.011845 | 0.011845 | 0.011845 | 0.0 | 2.18 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.09 Other | | 0.06842 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 52 Dangerous builds = 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 : 311037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311037 -389.47336 -389.47336 56.578507 63.31321 23.936793 82.485518 -389.47336 0 311100 -389.47346 -389.47346 0.29551943 0.13842982 -0.29836731 1.0464958 -389.47346 0 311200 -389.47346 -389.47346 0.8821869 0.65888739 0.81802098 1.1696523 -389.47346 0 311300 -389.47346 -389.47346 0.33976195 0.74919039 0.12858013 0.14151532 -389.47346 0 311400 -389.47346 -389.47346 -0.12878563 -1.569086 1.2524366 -0.069707534 -389.47346 0 311500 -389.47346 -389.47346 -0.0089574185 0.086379532 -0.031462878 -0.081788909 -389.47346 0 311600 -389.47346 -389.47346 -1.3292031e-05 0.00017738368 -2.401395e-05 -0.00019324583 -389.47346 0 311700 -389.47346 -389.47346 -1.0541914e-07 2.0143606e-07 4.0256786e-08 -5.5795028e-07 -389.47346 0 311800 -389.47346 -389.47346 2.9544076e-09 8.4644848e-09 -1.6790212e-09 2.0777594e-09 -389.47346 0 311900 -389.47346 -389.47346 -3.2306045e-08 -3.1711603e-08 -2.664025e-08 -3.8566281e-08 -389.47346 0 311942 -389.47346 -389.47346 1.2829684e-11 -5.7065474e-10 -4.0945003e-10 1.0185938e-09 -389.47346 0 Loop time of 0.742046 on 1 procs for 905 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473355356 -389.473464558 -389.473464558 Force two-norm initial, final = 0.132045 2.69592e-12 Force max component initial, final = 0.0978272 1.20807e-12 Final line search alpha, max atom move = 1 1.20807e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60486 | 0.60486 | 0.60486 | 0.0 | 81.51 Neigh | 0.0026548 | 0.0026548 | 0.0026548 | 0.0 | 0.36 Comm | 0.029119 | 0.029119 | 0.029119 | 0.0 | 3.92 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.12 Other | | 0.1043 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311942 -389.44453 -389.44453 151.06266 73.522301 63.23945 316.42623 -389.44453 0 312000 -389.4459 -389.4459 -8.1065529 -9.0078895 -13.459353 -1.8524165 -389.4459 0 312100 -389.44592 -389.44592 -0.46715564 -0.39553261 -0.54929405 -0.45664026 -389.44592 0 312200 -389.44592 -389.44592 -0.62804368 -1.1471367 -0.31828866 -0.41870571 -389.44592 0 312300 -389.44592 -389.44592 0.06031088 0.022703198 0.20167676 -0.043447314 -389.44592 0 312341 -389.44592 -389.44592 -0.044111103 -0.041209115 -0.096471567 0.0053473737 -389.44592 0 Loop time of 0.463178 on 1 procs for 399 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.444532006 -389.445921292 -389.445921292 Force two-norm initial, final = 0.415247 0.000149382 Force max component initial, final = 0.375306 0.000114445 Final line search alpha, max atom move = 1 0.000114445 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35623 | 0.35623 | 0.35623 | 0.0 | 76.91 Neigh | 0.019045 | 0.019045 | 0.019045 | 0.0 | 4.11 Comm | 0.033356 | 0.033356 | 0.033356 | 0.0 | 7.20 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.09 Other | | 0.05408 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312341 -389.39659 -389.39659 158.74787 17.755251 74.326772 384.16158 -389.39659 0 312400 -389.39839 -389.39839 6.2410911 7.4914424 8.9816868 2.2501441 -389.39839 0 312500 -389.39841 -389.39841 0.69008163 1.4649462 0.60285801 0.0024406898 -389.39841 0 312600 -389.39841 -389.39841 2.0433708 1.4893505 0.4535953 4.1871666 -389.39841 0 312700 -389.39841 -389.39841 0.50860166 0.91915794 0.69275354 -0.086106501 -389.39841 0 312800 -389.39841 -389.39841 0.091738796 0.1899179 -0.12359736 0.20889584 -389.39841 0 312900 -389.39841 -389.39841 0.12073507 0.088410962 0.53643629 -0.26264206 -389.39841 0 313000 -389.39841 -389.39841 0.17407105 0.14077441 0.23194645 0.14949229 -389.39841 0 313100 -389.39841 -389.39841 -0.0019416175 0.018613793 -0.013046285 -0.01139236 -389.39841 0 313200 -389.39841 -389.39841 1.7651101e-06 3.1786873e-05 -4.7598581e-05 2.1107039e-05 -389.39841 0 313300 -389.39841 -389.39841 -2.6408522e-07 -1.2759829e-07 -2.6568642e-07 -3.9897094e-07 -389.39841 0 313326 -389.39841 -389.39841 -1.631562e-07 -1.5011306e-07 -1.7726649e-07 -1.6208904e-07 -389.39841 0 Loop time of 0.712406 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396590269 -389.398411971 -389.398411971 Force two-norm initial, final = 0.489398 3.82142e-10 Force max component initial, final = 0.455726 2.10333e-10 Final line search alpha, max atom move = 1 2.10333e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58863 | 0.58863 | 0.58863 | 0.0 | 82.63 Neigh | 0.017635 | 0.017635 | 0.017635 | 0.0 | 2.48 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 3.45 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.03 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.14 Other | | 0.08035 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313326 -389.34744 -389.34744 82.525703 0.62208102 -42.639205 289.59423 -389.34744 0 313400 -389.34836 -389.34836 10.108075 29.403088 -4.5396497 5.4607864 -389.34836 0 313500 -389.34837 -389.34837 -0.66019595 -1.0581504 -0.07909934 -0.84333815 -389.34837 0 313600 -389.34837 -389.34837 -0.64383669 0.085343209 -1.0780242 -0.93882907 -389.34837 0 313700 -389.34837 -389.34837 -0.52700361 1.0063011 -1.8007081 -0.78660382 -389.34837 0 313800 -389.34837 -389.34837 -0.011453438 -0.0064830499 -0.012617045 -0.015260218 -389.34837 0 313900 -389.34837 -389.34837 -0.027230213 -0.050814075 0.0039377396 -0.034814304 -389.34837 0 314000 -389.34837 -389.34837 -0.0020649161 -0.0026325898 -0.0010181676 -0.0025439909 -389.34837 0 314100 -389.34837 -389.34837 -1.8441918e-08 -5.2025078e-08 1.4202794e-08 -1.750347e-08 -389.34837 0 314149 -389.34837 -389.34837 -2.3442063e-06 -2.3351676e-06 -2.3570857e-06 -2.3403655e-06 -389.34837 0 Loop time of 0.668045 on 1 procs for 823 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347435011 -389.348367977 -389.348367977 Force two-norm initial, final = 0.363194 4.83303e-09 Force max component initial, final = 0.343606 2.79732e-09 Final line search alpha, max atom move = 1 2.79732e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54683 | 0.54683 | 0.54683 | 0.0 | 81.86 Neigh | 0.017412 | 0.017412 | 0.017412 | 0.0 | 2.61 Comm | 0.036156 | 0.036156 | 0.036156 | 0.0 | 5.41 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.12 Other | | 0.06665 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314149 -389.27785 -389.27785 179.4876 -16.981494 88.317229 467.12706 -389.27785 0 314200 -389.28031 -389.28031 4.010634 2.770484 5.1616451 4.0997729 -389.28031 0 314300 -389.28035 -389.28035 0.48052857 0.23298749 0.48159976 0.72699846 -389.28035 0 314400 -389.28035 -389.28035 0.53804016 1.288205 0.01027334 0.31564217 -389.28035 0 314500 -389.28036 -389.28036 0.28054616 0.11383635 0.62655717 0.10124495 -389.28036 0 314600 -389.28036 -389.28036 -0.31597707 -0.57144185 -0.08386443 -0.29262493 -389.28036 0 314700 -389.28036 -389.28036 -0.21392201 -0.32535495 -0.15254363 -0.16386745 -389.28036 0 314800 -389.28036 -389.28036 -0.0244806 -0.01166963 -0.026093784 -0.035678387 -389.28036 0 314900 -389.28036 -389.28036 -0.001398919 -0.0014806286 -0.0013114005 -0.001404728 -389.28036 0 315000 -389.28036 -389.28036 -4.041537e-08 2.6180342e-08 -3.3854852e-08 -1.135716e-07 -389.28036 0 315100 -389.28036 -389.28036 1.5331906e-09 3.2183271e-09 1.687015e-09 -3.0577016e-10 -389.28036 0 315141 -389.28036 -389.28036 2.4611905e-09 1.8951193e-09 2.0541239e-09 3.4343282e-09 -389.28036 0 Loop time of 0.866511 on 1 procs for 992 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27785064 -389.280356193 -389.280356193 Force two-norm initial, final = 0.592022 6.70923e-12 Force max component initial, final = 0.554305 4.0746e-12 Final line search alpha, max atom move = 1 4.0746e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73831 | 0.73831 | 0.73831 | 0.0 | 85.21 Neigh | 0.021654 | 0.021654 | 0.021654 | 0.0 | 2.50 Comm | 0.024977 | 0.024977 | 0.024977 | 0.0 | 2.88 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.11 Other | | 0.08039 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 315141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315141 -389.20848 -389.20848 183.71929 -20.541288 103.99631 467.70285 -389.20848 0 315200 -389.21086 -389.21086 6.0558166 25.373757 19.673537 -26.879843 -389.21086 0 315300 -389.2109 -389.2109 1.0216994 0.15837109 0.14981327 2.7569137 -389.2109 0 315400 -389.2109 -389.2109 0.7802387 1.237289 0.44446507 0.65896197 -389.2109 0 315500 -389.2109 -389.2109 1.2518675 1.8259165 1.2245289 0.70515713 -389.2109 0 315600 -389.2109 -389.2109 -0.16747612 0.55684868 -0.61736011 -0.44191694 -389.2109 0 315700 -389.2109 -389.2109 -0.049295655 -0.1742877 -0.063252295 0.089653026 -389.2109 0 315800 -389.2109 -389.2109 -0.079607998 -0.095676815 -0.08746442 -0.055682758 -389.2109 0 315900 -389.2109 -389.2109 -0.00076570842 -0.00047529419 -0.0010938649 -0.00072796619 -389.2109 0 315958 -389.2109 -389.2109 -6.5019283e-06 -1.47614e-05 -2.6855949e-05 2.2111564e-05 -389.2109 0 Loop time of 0.618526 on 1 procs for 817 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20847835 -389.210903737 -389.210903737 Force two-norm initial, final = 0.594632 7.65918e-08 Force max component initial, final = 0.555116 3.18841e-08 Final line search alpha, max atom move = 1 3.18841e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49951 | 0.49951 | 0.49951 | 0.0 | 80.76 Neigh | 0.044258 | 0.044258 | 0.044258 | 0.0 | 7.16 Comm | 0.018191 | 0.018191 | 0.018191 | 0.0 | 2.94 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.12 Other | | 0.05569 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315958 -389.14504 -389.14504 176.2762 -0.88408438 97.579919 432.13278 -389.14504 0 316000 -389.14698 -389.14698 -30.504906 -42.567967 -44.265141 -4.6816103 -389.14698 0 316100 -389.14706 -389.14706 0.4823275 -0.61229614 1.6214811 0.43779756 -389.14706 0 316200 -389.14706 -389.14706 1.052798 -0.70177623 1.5734397 2.2867305 -389.14706 0 316300 -389.14706 -389.14706 0.52249732 -0.005157859 0.54093713 1.0317127 -389.14706 0 316400 -389.14706 -389.14706 -0.33060566 -0.28140267 -0.37305473 -0.33735959 -389.14706 0 316500 -389.14706 -389.14706 0.0011009668 0.00063091534 0.00073175426 0.0019402308 -389.14706 0 316600 -389.14706 -389.14706 0.00027330676 0.0002735349 0.00024025445 0.00030613094 -389.14706 0 316700 -389.14706 -389.14706 -5.7082058e-06 -7.824064e-06 -3.0155927e-06 -6.2849606e-06 -389.14706 0 316789 -389.14706 -389.14706 1.1866985e-08 1.7384153e-08 8.1288574e-09 1.0087943e-08 -389.14706 0 Loop time of 0.526079 on 1 procs for 831 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.145039358 -389.14705889 -389.14705889 Force two-norm initial, final = 0.547822 3.25229e-11 Force max component initial, final = 0.513027 2.06451e-11 Final line search alpha, max atom move = 1 2.06451e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43291 | 0.43291 | 0.43291 | 0.0 | 82.29 Neigh | 0.019958 | 0.019958 | 0.019958 | 0.0 | 3.79 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 3.42 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.15 Other | | 0.05425 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316789 -389.09169 -389.09169 167.03165 25.253595 80.076139 395.76522 -389.09169 0 316800 -389.09306 -389.09306 5.7551962 -103.2408 38.443705 82.062683 -389.09306 0 316900 -389.09333 -389.09333 -0.22922885 0.56380459 -0.68011852 -0.57137262 -389.09333 0 317000 -389.09333 -389.09333 -1.4450062 -0.88625165 -3.56415 0.11538294 -389.09333 0 317100 -389.09333 -389.09333 -0.6425499 -1.3922578 0.55474783 -1.0901397 -389.09333 0 317200 -389.09333 -389.09333 0.11366227 0.11879262 0.12028091 0.10191327 -389.09333 0 317300 -389.09333 -389.09333 0.034739855 0.037376106 0.039335363 0.027508096 -389.09333 0 317328 -389.09333 -389.09333 0.038994727 -0.0002357102 0.068985674 0.048234218 -389.09333 0 Loop time of 0.392128 on 1 procs for 539 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091693444 -389.093334666 -389.093334666 Force two-norm initial, final = 0.49879 0.000122276 Force max component initial, final = 0.469972 8.1948e-05 Final line search alpha, max atom move = 1 8.1948e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30993 | 0.30993 | 0.30993 | 0.0 | 79.04 Neigh | 0.022478 | 0.022478 | 0.022478 | 0.0 | 5.73 Comm | 0.012138 | 0.012138 | 0.012138 | 0.0 | 3.10 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.12 Other | | 0.04703 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317328 -389.05023 -389.05023 165.89058 74.073306 57.991886 365.60656 -389.05023 0 317400 -389.05154 -389.05154 -6.7036113 -6.6688088 6.8532653 -20.295291 -389.05154 0 317500 -389.05157 -389.05157 -1.390895 -1.7144346 -1.6084275 -0.84982277 -389.05157 0 317600 -389.05157 -389.05157 -1.2555677 -1.5458789 -0.71833374 -1.5024904 -389.05157 0 317700 -389.05157 -389.05157 -0.037872331 -0.0029690137 0.056032184 -0.16668016 -389.05157 0 317800 -389.05157 -389.05157 -0.020801179 -0.053824496 -0.044418176 0.035839135 -389.05157 0 317900 -389.05157 -389.05157 -6.3306259e-05 -0.00052837278 6.6797286e-05 0.00027165672 -389.05157 0 318000 -389.05157 -389.05157 -1.0489659e-05 -9.6915995e-06 -9.7208084e-06 -1.2056569e-05 -389.05157 0 318100 -389.05157 -389.05157 9.7960667e-09 1.1557117e-08 2.7034799e-08 -9.203716e-09 -389.05157 0 318200 -389.05157 -389.05157 -4.7821701e-09 -5.3598953e-09 -4.331695e-09 -4.6549199e-09 -389.05157 0 318249 -389.05157 -389.05157 -6.8223667e-10 -9.2392629e-10 -4.4216822e-10 -6.806155e-10 -389.05157 0 Loop time of 0.857398 on 1 procs for 921 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 = -389.05022833 -389.051568055 -389.051568055 Force two-norm initial, final = 0.462935 2.4741e-12 Force max component initial, final = 0.434268 1.09766e-12 Final line search alpha, max atom move = 1 1.09766e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70273 | 0.70273 | 0.70273 | 0.0 | 81.96 Neigh | 0.016712 | 0.016712 | 0.016712 | 0.0 | 1.95 Comm | 0.037668 | 0.037668 | 0.037668 | 0.0 | 4.39 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.11 Other | | 0.09915 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 40 Dangerous builds = 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 : 318249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318249 -389.02136 -389.02136 135.41426 70.845151 30.986814 304.41081 -389.02136 0 318300 -389.02216 -389.02216 -4.3237043 -3.0225204 -4.4948091 -5.4537835 -389.02216 0 318400 -389.02221 -389.02221 -1.5088984 -1.6717791 -1.0430688 -1.8118474 -389.02221 0 318500 -389.02221 -389.02221 0.070048244 0.7936966 -0.92912843 0.34557656 -389.02221 0 318600 -389.02221 -389.02221 -0.29462711 -0.087472737 -0.37937012 -0.41703847 -389.02221 0 318700 -389.02221 -389.02221 -0.018428154 -0.002820649 -0.016516405 -0.035947409 -389.02221 0 318800 -389.02221 -389.02221 8.5941775e-05 -0.00034701433 -0.0014799672 0.0020848069 -389.02221 0 318900 -389.02221 -389.02221 0.0020685887 -0.001402779 0.0028911494 0.0047173958 -389.02221 0 319000 -389.02221 -389.02221 -2.3633121e-05 -7.1601813e-05 3.8878017e-05 -3.8175566e-05 -389.02221 0 319100 -389.02221 -389.02221 2.8689665e-08 -2.627431e-08 3.6713817e-08 7.5629487e-08 -389.02221 0 319112 -389.02221 -389.02221 -3.3210635e-08 -1.9323016e-08 -3.5949399e-08 -4.4359489e-08 -389.02221 0 Loop time of 0.601445 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.021358934 -389.02220851 -389.02220851 Force two-norm initial, final = 0.38235 7.56975e-11 Force max component initial, final = 0.361673 5.26994e-11 Final line search alpha, max atom move = 1 5.26994e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49229 | 0.49229 | 0.49229 | 0.0 | 81.85 Neigh | 0.021005 | 0.021005 | 0.021005 | 0.0 | 3.49 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 3.48 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.14 Other | | 0.06614 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 53 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319112 -389.0039 -389.0039 94.899808 48.56226 13.088582 223.04858 -389.0039 0 319200 -389.00428 -389.00428 -3.5562467 -0.65886914 0.10480225 -10.114673 -389.00428 0 319300 -389.00429 -389.00429 -2.407101 -3.7469034 -4.860855 1.3864554 -389.00429 0 319400 -389.00429 -389.00429 -0.83283969 -1.4111232 -1.4051832 0.31778729 -389.00429 0 319500 -389.00429 -389.00429 -0.46192642 0.12526399 -1.1253212 -0.38572202 -389.00429 0 319600 -389.00429 -389.00429 -0.12435228 -0.13427371 -0.10099735 -0.13778579 -389.00429 0 319700 -389.00429 -389.00429 -0.20954334 -0.44222652 0.10102995 -0.28743345 -389.00429 0 319800 -389.00429 -389.00429 -0.066319519 -0.045725774 -0.054362223 -0.098870559 -389.00429 0 319900 -389.00429 -389.00429 -2.1646577e-05 -0.00043243399 -0.0016233291 0.0019908234 -389.00429 0 320000 -389.00429 -389.00429 -2.9821853e-06 -8.4905111e-06 -1.985637e-06 1.5295922e-06 -389.00429 0 320087 -389.00429 -389.00429 -1.8157254e-08 3.6580522e-08 1.8807289e-08 -1.0985957e-07 -389.00429 0 Loop time of 0.712009 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003901401 -389.004288152 -389.004288152 Force two-norm initial, final = 0.275873 6.95297e-10 Force max component initial, final = 0.265065 2.32817e-10 Final line search alpha, max atom move = 1 2.32817e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58907 | 0.58907 | 0.58907 | 0.0 | 82.73 Neigh | 0.017192 | 0.017192 | 0.017192 | 0.0 | 2.41 Comm | 0.024306 | 0.024306 | 0.024306 | 0.0 | 3.41 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.15 Other | | 0.08019 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320087 -388.99804 -388.99804 56.866087 16.111754 1.985978 152.50053 -388.99804 0 320100 -388.99813 -388.99813 2.6455813 4.4202042 4.0450933 -0.52855356 -388.99813 0 320200 -388.99819 -388.99819 -2.4828979 -2.0732616 -3.2392505 -2.1361815 -388.99819 0 320300 -388.99819 -388.99819 0.48802155 0.59779559 0.40173023 0.46453884 -388.99819 0 320400 -388.99819 -388.99819 0.0038633861 0.0037819179 0.0026730059 0.0051352345 -388.99819 0 320500 -388.99819 -388.99819 -0.00052359837 -0.0035728062 0.0016805853 0.00032142573 -388.99819 0 320600 -388.99819 -388.99819 -1.3727957e-06 9.6929612e-07 -4.6980735e-07 -4.6178758e-06 -388.99819 0 320700 -388.99819 -388.99819 -8.6045278e-09 -2.2275055e-08 -1.6285863e-08 1.2747335e-08 -388.99819 0 320755 -388.99819 -388.99819 1.9304317e-10 1.8141221e-09 1.7978472e-09 -3.0328398e-09 -388.99819 0 Loop time of 0.486075 on 1 procs for 668 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998042619 -388.998186136 -388.998186136 Force two-norm initial, final = 0.18342 5.28902e-12 Force max component initial, final = 0.181257 3.60442e-12 Final line search alpha, max atom move = 1 3.60442e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39888 | 0.39888 | 0.39888 | 0.0 | 82.06 Neigh | 0.015572 | 0.015572 | 0.015572 | 0.0 | 3.20 Comm | 0.016764 | 0.016764 | 0.016764 | 0.0 | 3.45 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.15 Other | | 0.05401 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320755 -389.00368 -389.00368 13.902126 -33.616272 -7.9145226 83.237174 -389.00368 0 320800 -389.00374 -389.00374 4.4935349 6.9285892 5.7581881 0.79382759 -389.00374 0 320900 -389.00374 -389.00374 0.83639381 1.5137338 -1.285745 2.2811926 -389.00374 0 321000 -389.00374 -389.00374 0.73763049 2.3506099 -0.35621585 0.21849745 -389.00374 0 321100 -389.00374 -389.00374 0.49723029 0.91524619 0.028103221 0.54834145 -389.00374 0 321200 -389.00374 -389.00374 -0.064542826 0.018042095 -0.11474189 -0.096928685 -389.00374 0 321300 -389.00374 -389.00374 -0.028123421 -0.032295091 -0.034751019 -0.017324153 -389.00374 0 321400 -389.00374 -389.00374 -0.0080229142 -0.0096258297 -0.0095574059 -0.0048855071 -389.00374 0 321500 -389.00374 -389.00374 -0.0002885957 -0.00034344278 -0.00016534731 -0.00035699702 -389.00374 0 321600 -389.00374 -389.00374 1.4785669e-06 1.9913292e-07 3.6569305e-06 5.7963728e-07 -389.00374 0 321700 -389.00374 -389.00374 -5.4846285e-08 1.6267093e-11 -7.6347107e-08 -8.8208014e-08 -389.00374 0 321760 -389.00374 -389.00374 -1.0015355e-09 -1.8159224e-09 -2.6378404e-09 1.4491562e-09 -389.00374 0 Loop time of 0.699992 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003682655 -389.003743369 -389.003743369 Force two-norm initial, final = 0.109159 4.7449e-12 Force max component initial, final = 0.0989425 3.13574e-12 Final line search alpha, max atom move = 1 3.13574e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5906 | 0.5906 | 0.5906 | 0.0 | 84.37 Neigh | 0.0057456 | 0.0057456 | 0.0057456 | 0.0 | 0.82 Comm | 0.023422 | 0.023422 | 0.023422 | 0.0 | 3.35 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.15 Other | | 0.07902 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 321760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321760 -389.01967 -389.01967 -20.176786 -44.612499 -19.714723 3.7968639 -389.01967 0 321800 -389.01981 -389.01981 -0.82099234 -1.0026674 -0.71260162 -0.74770801 -389.01981 0 321900 -389.01981 -389.01981 -0.0097003795 -0.0078872133 0.032712494 -0.053926419 -389.01981 0 322000 -389.01981 -389.01981 -0.00030393124 0.0024669125 -0.0017570577 -0.0016216485 -389.01981 0 322018 -389.01981 -389.01981 -0.00041683196 0.0038627359 -0.0025666869 -0.0025465449 -389.01981 0 Loop time of 0.183875 on 1 procs for 258 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019666979 -389.019814648 -389.019814648 Force two-norm initial, final = 0.0761992 6.40315e-06 Force max component initial, final = 0.0530316 4.59194e-06 Final line search alpha, max atom move = 1 4.59194e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15475 | 0.15475 | 0.15475 | 0.0 | 84.16 Neigh | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.99 Comm | 0.006099 | 0.006099 | 0.006099 | 0.0 | 3.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.15 Other | | 0.02088 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322018 -389.04641 -389.04641 -58.368506 -74.88274 -31.8736 -68.349179 -389.04641 0 322100 -389.04681 -389.04681 2.6232558 1.3103805 1.4688089 5.090578 -389.04681 0 322200 -389.04681 -389.04681 1.2872053 1.4272343 2.11465 0.31973163 -389.04681 0 322300 -389.04681 -389.04681 0.39244559 0.065240585 0.64813557 0.46396061 -389.04681 0 322400 -389.04681 -389.04681 -0.0081951955 -0.23535914 -0.16328947 0.37406303 -389.04681 0 322500 -389.04681 -389.04681 -0.00020597308 0.00022377122 -0.0019558015 0.0011141111 -389.04681 0 322600 -389.04681 -389.04681 -2.2060813e-07 -1.4557232e-07 -2.0627284e-07 -3.0997922e-07 -389.04681 0 322700 -389.04681 -389.04681 5.6212256e-09 1.526506e-08 1.6003788e-08 -1.4405171e-08 -389.04681 0 322707 -389.04681 -389.04681 -1.7777727e-09 -2.0025855e-09 -8.8495563e-10 -2.445777e-09 -389.04681 0 Loop time of 0.588802 on 1 procs for 689 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 = -389.046408582 -389.046811516 -389.046811516 Force two-norm initial, final = 0.147929 4.73126e-12 Force max component initial, final = 0.0890116 2.907e-12 Final line search alpha, max atom move = 1 2.907e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49631 | 0.49631 | 0.49631 | 0.0 | 84.29 Neigh | 0.0047526 | 0.0047526 | 0.0047526 | 0.0 | 0.81 Comm | 0.015877 | 0.015877 | 0.015877 | 0.0 | 2.70 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.11 Other | | 0.07108 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 322707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322707 -389.08446 -389.08446 -61.313024 -30.874995 -48.305082 -104.759 -389.08446 0 322800 -389.08505 -389.08505 5.9876698 4.4426245 9.2388757 4.2815092 -389.08505 0 322900 -389.08506 -389.08506 -0.50685512 -1.5917084 -1.0631809 1.1343239 -389.08506 0 323000 -389.08506 -389.08506 -0.098425747 0.25230342 0.045328064 -0.59290873 -389.08506 0 323100 -389.08506 -389.08506 0.012824501 -0.0045402275 0.031290809 0.011722921 -389.08506 0 323200 -389.08506 -389.08506 0.0037101149 0.0040519118 0.0050783174 0.0020001156 -389.08506 0 323300 -389.08506 -389.08506 0.00057658466 0.00046720251 0.00040413778 0.00085841369 -389.08506 0 323400 -389.08506 -389.08506 2.9479159e-05 3.4139975e-05 4.0217597e-05 1.4079905e-05 -389.08506 0 323500 -389.08506 -389.08506 -1.2301637e-07 -1.1403614e-07 -1.3618835e-07 -1.1882463e-07 -389.08506 0 323565 -389.08506 -389.08506 -1.7806662e-09 7.8644074e-10 1.7994872e-11 -6.1464342e-09 -389.08506 0 Loop time of 0.72164 on 1 procs for 858 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084459208 -389.085059214 -389.085059214 Force two-norm initial, final = 0.168878 8.54531e-12 Force max component initial, final = 0.124513 7.3051e-12 Final line search alpha, max atom move = 1 7.3051e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60793 | 0.60793 | 0.60793 | 0.0 | 84.24 Neigh | 0.013991 | 0.013991 | 0.013991 | 0.0 | 1.94 Comm | 0.020109 | 0.020109 | 0.020109 | 0.0 | 2.79 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.13 Other | | 0.0785 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 323565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323565 -389.13211 -389.13211 -81.649366 -29.502584 -59.825134 -155.62038 -389.13211 0 323600 -389.133 -389.133 1.1525347 -0.88946865 4.3144568 0.032615971 -389.133 0 323700 -389.13302 -389.13302 -1.2457106 -2.0702879 -1.5226933 -0.14415055 -389.13302 0 323800 -389.13302 -389.13302 -0.71298729 -0.51223659 -0.91264252 -0.71408276 -389.13302 0 323900 -389.13302 -389.13302 -0.4450898 -0.3564654 -0.21414953 -0.76465447 -389.13302 0 324000 -389.13303 -389.13303 0.00059465038 -0.00048619909 0.0014199052 0.00085024507 -389.13303 0 324100 -389.13303 -389.13303 2.0866122e-05 2.3045431e-05 2.1052579e-05 1.8500356e-05 -389.13303 0 324200 -389.13303 -389.13303 2.871542e-08 -2.1281245e-08 3.0625315e-08 7.6802192e-08 -389.13303 0 324300 -389.13303 -389.13303 1.9039753e-09 1.392161e-09 3.0999843e-09 1.2197806e-09 -389.13303 0 324359 -389.13303 -389.13303 -3.1844147e-09 1.6102174e-09 2.7846929e-09 -1.3948154e-08 -389.13303 0 Loop time of 0.659458 on 1 procs for 794 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.132113295 -389.133025139 -389.133025139 Force two-norm initial, final = 0.228367 1.71511e-11 Force max component initial, final = 0.184944 1.65761e-11 Final line search alpha, max atom move = 1 1.65761e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56178 | 0.56178 | 0.56178 | 0.0 | 85.19 Neigh | 0.0091112 | 0.0091112 | 0.0091112 | 0.0 | 1.38 Comm | 0.025849 | 0.025849 | 0.025849 | 0.0 | 3.92 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.13 Other | | 0.06173 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324359 -389.18631 -389.18631 -134.62497 -50.108508 -62.607739 -291.15866 -389.18631 0 324400 -389.18783 -389.18783 0.86977284 2.927184 -1.4183786 1.1005131 -389.18783 0 324500 -389.18789 -389.18789 -0.39583895 1.451578 -0.46614864 -2.1729462 -389.18789 0 324600 -389.18789 -389.18789 -0.66114493 1.5984131 -2.820312 -0.76153586 -389.18789 0 324700 -389.18789 -389.18789 1.1155468 1.4021845 0.51957314 1.4248828 -389.18789 0 324800 -389.18789 -389.18789 0.042855553 0.20818921 0.16877816 -0.24840071 -389.18789 0 324900 -389.18789 -389.18789 -0.12544202 -0.075196221 -0.21248504 -0.088644796 -389.18789 0 325000 -389.18789 -389.18789 0.066590345 0.074794195 0.072749387 0.052227454 -389.18789 0 325100 -389.18789 -389.18789 -0.0061857986 -0.0068177839 -0.0065244334 -0.0052151784 -389.18789 0 325200 -389.18789 -389.18789 -2.7002445e-05 -6.07907e-05 4.9852888e-05 -7.0069525e-05 -389.18789 0 325300 -389.18789 -389.18789 -8.1376922e-06 -1.0643142e-05 -9.849536e-06 -3.9203984e-06 -389.18789 0 325383 -389.18789 -389.18789 -9.1198929e-09 -9.5718946e-09 -6.4971682e-09 -1.1290616e-08 -389.18789 0 Loop time of 0.70729 on 1 procs for 1024 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186313425 -389.187889406 -389.187889406 Force two-norm initial, final = 0.381212 2.29302e-11 Force max component initial, final = 0.345969 1.34168e-11 Final line search alpha, max atom move = 1 1.34168e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58591 | 0.58591 | 0.58591 | 0.0 | 82.84 Neigh | 0.017928 | 0.017928 | 0.017928 | 0.0 | 2.53 Comm | 0.024122 | 0.024122 | 0.024122 | 0.0 | 3.41 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.14 Other | | 0.07813 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 45 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 : 325383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325383 -389.24269 -389.24269 -165.84438 -63.55917 -58.344177 -375.62979 -389.24269 0 325400 -389.2445 -389.2445 -5.7999123 -6.7183694 -6.7217705 -3.9595969 -389.2445 0 325500 -389.24482 -389.24482 -0.033545371 -0.14944284 0.097973146 -0.049166418 -389.24482 0 325600 -389.24482 -389.24482 0.15351161 0.26757646 0.33381704 -0.14085866 -389.24482 0 325700 -389.24482 -389.24482 0.18731408 -0.0016477633 0.52186707 0.041722923 -389.24482 0 325800 -389.24482 -389.24482 -0.0048864748 -0.029677629 0.01185433 0.0031638744 -389.24482 0 325856 -389.24482 -389.24482 -0.0015649234 -0.0016544257 -0.0015969005 -0.0014434441 -389.24482 0 Loop time of 0.480013 on 1 procs for 473 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 = -389.242689699 -389.24482451 -389.24482451 Force two-norm initial, final = 0.47934 3.35194e-06 Force max component initial, final = 0.446238 1.96475e-06 Final line search alpha, max atom move = 1 1.96475e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39337 | 0.39337 | 0.39337 | 0.0 | 81.95 Neigh | 0.032931 | 0.032931 | 0.032931 | 0.0 | 6.86 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 2.92 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.03912 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325856 -389.29477 -389.29477 -175.72294 -91.257685 -33.699461 -402.21168 -389.29477 0 325900 -389.29697 -389.29697 4.7667502 24.64219 -21.619556 11.277617 -389.29697 0 326000 -389.29706 -389.29706 -0.4373309 -0.67342656 -0.21656062 -0.4220055 -389.29706 0 326100 -389.29706 -389.29706 -0.11305067 -0.095090985 -0.068195855 -0.17586516 -389.29706 0 326200 -389.29706 -389.29706 -0.071330106 -0.071908026 -0.16080128 0.018718993 -389.29706 0 326300 -389.29706 -389.29706 0.0066086763 0.0032079125 0.0058483816 0.010769735 -389.29706 0 326400 -389.29706 -389.29706 -6.2274634e-05 0.0005128243 -0.00041364948 -0.00028599873 -389.29706 0 326500 -389.29706 -389.29706 -3.3033888e-05 -6.6330708e-05 -1.381095e-05 -1.8960006e-05 -389.29706 0 326600 -389.29706 -389.29706 -5.4107328e-06 1.9663781e-05 5.3845877e-05 -8.9741856e-05 -389.29706 0 326700 -389.29706 -389.29706 2.992403e-07 5.3783388e-07 1.6534483e-07 1.9454219e-07 -389.29706 0 326765 -389.29706 -389.29706 1.9605944e-08 2.1565428e-08 2.138698e-08 1.5865423e-08 -389.29706 0 Loop time of 0.668232 on 1 procs for 909 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294769068 -389.297056607 -389.297056607 Force two-norm initial, final = 0.511546 4.16831e-11 Force max component initial, final = 0.477682 2.5603e-11 Final line search alpha, max atom move = 1 2.5603e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5377 | 0.5377 | 0.5377 | 0.0 | 80.47 Neigh | 0.017479 | 0.017479 | 0.017479 | 0.0 | 2.62 Comm | 0.020218 | 0.020218 | 0.020218 | 0.0 | 3.03 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.12 Other | | 0.09184 | | | 13.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326765 -389.3356 -389.3356 -167.58358 -97.327669 -4.7722275 -400.65084 -389.3356 0 326800 -389.33755 -389.33755 1.7629177 -10.639993 -2.4124201 18.341166 -389.33755 0 326900 -389.33778 -389.33778 -2.3438807 -3.836908 0.12250728 -3.3172415 -389.33778 0 327000 -389.33779 -389.33779 -0.59903235 -0.41763408 -0.84077276 -0.53869021 -389.33779 0 327100 -389.33779 -389.33779 -0.54384709 -0.47018865 0.00015796459 -1.1615106 -389.33779 0 327200 -389.33779 -389.33779 -0.011749318 -0.11016158 0.073185946 0.0017276802 -389.33779 0 327300 -389.33779 -389.33779 -5.3244044e-05 -4.6171908e-05 -5.7041216e-05 -5.6519008e-05 -389.33779 0 327394 -389.33779 -389.33779 -7.1279469e-07 -2.4963621e-07 -1.6731911e-06 -2.1555677e-07 -389.33779 0 Loop time of 0.473759 on 1 procs for 629 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335602312 -389.33778723 -389.33778723 Force two-norm initial, final = 0.505834 6.50049e-09 Force max component initial, final = 0.475688 1.98565e-09 Final line search alpha, max atom move = 1 1.98565e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38002 | 0.38002 | 0.38002 | 0.0 | 80.21 Neigh | 0.025768 | 0.025768 | 0.025768 | 0.0 | 5.44 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 3.52 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.13 Other | | 0.05054 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327394 -389.36044 -389.36044 -153.2257 -101.36576 9.8686479 -368.17997 -389.36044 0 327400 -389.3613 -389.3613 -11.826422 -8.1804507 -10.530488 -16.768327 -389.3613 0 327500 -389.36203 -389.36203 0.20801718 -1.7593583 1.3204894 1.0629205 -389.36203 0 327600 -389.36203 -389.36203 0.3375562 0.5346975 0.37932016 0.098650937 -389.36203 0 327700 -389.36203 -389.36203 0.17331294 0.16995891 0.2210998 0.1288801 -389.36203 0 327800 -389.36203 -389.36203 -0.19687999 0.17995134 -0.3605687 -0.4100226 -389.36203 0 327900 -389.36203 -389.36203 -0.0024353792 -0.017967137 0.012895508 -0.0022345088 -389.36203 0 328000 -389.36203 -389.36203 -0.00060608088 -1.0313367e-05 -0.0010536349 -0.00075429434 -389.36203 0 328006 -389.36203 -389.36203 -0.00015628856 0.0010313362 -0.0011213417 -0.00037886017 -389.36203 0 Loop time of 0.53659 on 1 procs for 612 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360439592 -389.362026998 -389.362026998 Force two-norm initial, final = 0.464735 1.87789e-06 Force max component initial, final = 0.436998 1.33039e-06 Final line search alpha, max atom move = 1 1.33039e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46187 | 0.46187 | 0.46187 | 0.0 | 86.08 Neigh | 0.013642 | 0.013642 | 0.013642 | 0.0 | 2.54 Comm | 0.014539 | 0.014539 | 0.014539 | 0.0 | 2.71 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.11 Other | | 0.04583 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328006 -389.36064 -389.36064 -33.907094 -48.734521 29.909302 -82.896064 -389.36064 0 328100 -389.36068 -389.36068 2.0234237 -0.5333097 4.5954808 2.0081001 -389.36068 0 328200 -389.36068 -389.36068 0.11254693 0.29669833 -1.0028123 1.0437547 -389.36068 0 328300 -389.36068 -389.36068 -0.080382911 -0.72697643 -0.071262228 0.55708993 -389.36068 0 328397 -389.36068 -389.36068 -0.024016955 -0.015370862 -0.020876885 -0.035803118 -389.36068 0 Loop time of 0.401941 on 1 procs for 391 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 = -389.360636599 -389.36068341 -389.36068341 Force two-norm initial, final = 0.120251 9.16298e-05 Force max component initial, final = 0.0983629 4.24854e-05 Final line search alpha, max atom move = 1 4.24854e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30969 | 0.30969 | 0.30969 | 0.0 | 77.05 Neigh | 0.040154 | 0.040154 | 0.040154 | 0.0 | 9.99 Comm | 0.024833 | 0.024833 | 0.024833 | 0.0 | 6.18 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.09 Other | | 0.02683 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328397 -389.32571 -389.32571 114.95081 23.347013 61.059168 260.44624 -389.32571 0 328400 -389.32612 -389.32612 429.98907 370.69097 339.59601 579.68022 -389.32612 0 328500 -389.32714 -389.32714 1.1640945 -1.7600655 2.3321591 2.9201899 -389.32714 0 328600 -389.32715 -389.32715 0.50283521 1.0337172 0.29988885 0.17489961 -389.32715 0 328700 -389.32715 -389.32715 0.15496984 0.22506167 0.067324294 0.17252357 -389.32715 0 328800 -389.32715 -389.32715 0.012960813 0.015891521 0.011443098 0.011547819 -389.32715 0 328861 -389.32715 -389.32715 -1.7443187e-06 -2.4520641e-06 -8.4707351e-06 5.6898432e-06 -389.32715 0 Loop time of 0.310796 on 1 procs for 464 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325707199 -389.327147939 -389.327147939 Force two-norm initial, final = 0.346829 8.76006e-08 Force max component initial, final = 0.309023 2.09218e-08 Final line search alpha, max atom move = 1 2.09218e-08 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25098 | 0.25098 | 0.25098 | 0.0 | 80.75 Neigh | 0.016987 | 0.016987 | 0.016987 | 0.0 | 5.47 Comm | 0.010798 | 0.010798 | 0.010798 | 0.0 | 3.47 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.13 Other | | 0.03153 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328861 -389.2607 -389.2607 215.41952 105.47728 83.707704 457.07359 -389.2607 0 328900 -389.26414 -389.26414 3.1867649 14.613578 -6.1827196 1.1294366 -389.26414 0 329000 -389.26427 -389.26427 0.20895538 1.070202 -1.6767533 1.2334175 -389.26427 0 329100 -389.26428 -389.26428 -0.3480127 0.012750579 -0.52826226 -0.52852643 -389.26428 0 329200 -389.26428 -389.26428 0.004013741 0.00072028315 0.0042550866 0.0070658532 -389.26428 0 329300 -389.26428 -389.26428 -6.1027271e-06 -5.4914311e-06 -5.3145566e-06 -7.5021936e-06 -389.26428 0 329400 -389.26428 -389.26428 2.3031324e-09 -1.4429802e-08 2.8233335e-09 1.8515866e-08 -389.26428 0 329457 -389.26428 -389.26428 -1.2038555e-08 -1.1434679e-08 -1.1046412e-08 -1.3634573e-08 -389.26428 0 Loop time of 0.546287 on 1 procs for 596 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260703102 -389.26427606 -389.26427606 Force two-norm initial, final = 0.607032 2.51641e-11 Force max component initial, final = 0.542418 1.6179e-11 Final line search alpha, max atom move = 1 1.6179e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40797 | 0.40797 | 0.40797 | 0.0 | 74.68 Neigh | 0.061943 | 0.061943 | 0.061943 | 0.0 | 11.34 Comm | 0.019758 | 0.019758 | 0.019758 | 0.0 | 3.62 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.10 Other | | 0.05594 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329457 -389.17218 -389.17218 294.06446 175.77747 93.223239 613.19266 -389.17218 0 329500 -389.17774 -389.17774 -7.5564738 -9.3095554 -5.7843522 -7.5755139 -389.17774 0 329600 -389.17786 -389.17786 1.5141187 3.7748069 -0.29773524 1.0652843 -389.17786 0 329700 -389.17786 -389.17786 1.0566421 0.1767118 2.6843217 0.3088928 -389.17786 0 329800 -389.17786 -389.17786 0.80413523 1.4901852 0.3700156 0.55220489 -389.17786 0 329900 -389.17786 -389.17786 0.083208523 0.087446716 0.090360848 0.071818006 -389.17786 0 330000 -389.17786 -389.17786 0.018324098 -0.035483121 0.025925651 0.064529764 -389.17786 0 330032 -389.17786 -389.17786 0.0079797528 0.0064297395 0.0075060782 0.010003441 -389.17786 0 Loop time of 0.520569 on 1 procs for 575 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172181415 -389.177857402 -389.177857402 Force two-norm initial, final = 0.813822 2.37176e-05 Force max component initial, final = 0.727901 1.18737e-05 Final line search alpha, max atom move = 1 1.18737e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42578 | 0.42578 | 0.42578 | 0.0 | 81.79 Neigh | 0.022723 | 0.022723 | 0.022723 | 0.0 | 4.37 Comm | 0.013997 | 0.013997 | 0.013997 | 0.0 | 2.69 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.05744 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330032 -389.06911 -389.06911 334.31692 185.89379 99.54216 717.51482 -389.06911 0 330100 -389.07625 -389.07625 29.8907 0.83391589 51.303615 37.534569 -389.07625 0 330200 -389.0763 -389.0763 1.1554209 3.1364704 -1.7662476 2.0960399 -389.0763 0 330300 -389.07632 -389.07632 3.5880994 3.4911512 -2.6497718 9.9229187 -389.07632 0 330400 -389.07634 -389.07634 0.61360028 0.32322734 0.69817349 0.81940001 -389.07634 0 330500 -389.07634 -389.07634 0.098974145 0.048080306 0.23125363 0.017588496 -389.07634 0 330600 -389.07634 -389.07634 0.14216082 0.10866703 -0.048712566 0.36652799 -389.07634 0 330700 -389.07634 -389.07634 0.0064055742 0.0079876387 0.019821819 -0.0085927354 -389.07634 0 330800 -389.07634 -389.07634 0.00020751294 -0.00019000285 -0.00042667227 0.0012392139 -389.07634 0 330898 -389.07634 -389.07634 -1.5969845e-09 -5.0639371e-09 -1.7629388e-08 1.7902371e-08 -389.07634 0 Loop time of 0.60656 on 1 procs for 866 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.069112789 -389.076337989 -389.076337989 Force two-norm initial, final = 0.938858 1.5569e-10 Force max component initial, final = 0.852086 3.60487e-11 Final line search alpha, max atom move = 0.5 1.80243e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48372 | 0.48372 | 0.48372 | 0.0 | 79.75 Neigh | 0.03819 | 0.03819 | 0.03819 | 0.0 | 6.30 Comm | 0.021267 | 0.021267 | 0.021267 | 0.0 | 3.51 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.13 Other | | 0.06243 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330898 -388.96105 -388.96105 368.94564 210.563 114.47497 781.79895 -388.96105 0 330900 -388.9616 -388.9616 -0.252793 57.218326 91.250556 -149.22726 -388.9616 0 331000 -388.96935 -388.96935 -3.1720705 -8.8552218 -5.5671427 4.9061531 -388.96935 0 331100 -388.96937 -388.96937 1.7099285 0.65616913 2.6750719 1.7985444 -388.96937 0 331200 -388.96937 -388.96937 2.4486842 3.6570167 2.1717118 1.517324 -388.96937 0 331300 -388.96938 -388.96938 0.32790778 -1.8482278 1.5724563 1.2594949 -388.96938 0 331400 -388.96938 -388.96938 0.55464004 1.3347321 -0.14044028 0.4696283 -388.96938 0 331500 -388.96938 -388.96938 0.59528116 0.4033336 0.28785384 1.094656 -388.96938 0 331600 -388.96938 -388.96938 0.74247212 0.56577755 0.84994878 0.81169003 -388.96938 0 331700 -388.96938 -388.96938 -0.059332801 -0.057062963 -0.052648328 -0.068287112 -388.96938 0 331800 -388.96938 -388.96938 -5.8950874e-05 0.00011096034 -0.00017151927 -0.00011629369 -388.96938 0 331900 -388.96938 -388.96938 -1.9722979e-05 -1.8469069e-05 -2.9873941e-05 -1.0825927e-05 -388.96938 0 332000 -388.96938 -388.96938 2.2368619e-07 -6.1070008e-08 4.1735967e-07 3.147689e-07 -388.96938 0 332100 -388.96938 -388.96938 8.459992e-09 2.2512482e-08 -1.2826386e-08 1.569388e-08 -388.96938 0 332146 -388.96938 -388.96938 5.8720711e-10 7.3677846e-09 2.5966943e-10 -5.8658327e-09 -388.96938 0 Loop time of 1.24663 on 1 procs for 1248 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.961050815 -388.969377648 -388.969377648 Force two-norm initial, final = 1.02159 1.60766e-11 Force max component initial, final = 0.928893 8.76014e-12 Final line search alpha, max atom move = 1 8.76014e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0104 | 1.0104 | 1.0104 | 0.0 | 81.05 Neigh | 0.027951 | 0.027951 | 0.027951 | 0.0 | 2.24 Comm | 0.045468 | 0.045468 | 0.045468 | 0.0 | 3.65 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.09 Other | | 0.1614 | | | 12.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332146 -388.85776 -388.85776 407.05543 264.04771 137.06154 820.05703 -388.85776 0 332200 -388.86672 -388.86672 -11.345525 -8.5339677 37.539755 -63.042361 -388.86672 0 332300 -388.86695 -388.86695 -3.7993557 -5.51481 -3.6306866 -2.2525705 -388.86695 0 332400 -388.86695 -388.86695 -1.3172476 -1.9946692 -1.8842543 -0.072819447 -388.86695 0 332500 -388.86695 -388.86695 -0.37391318 0.08706718 -0.80562112 -0.40318559 -388.86695 0 332600 -388.86695 -388.86695 -0.161265 -0.12585486 -0.17980516 -0.17813497 -388.86695 0 332700 -388.86695 -388.86695 -0.0035935168 -0.0011431486 -0.0059429055 -0.0036944961 -388.86695 0 332800 -388.86695 -388.86695 -0.0027158164 -0.00061154774 -0.0014956481 -0.0060402534 -388.86695 0 332900 -388.86695 -388.86695 -9.7820088e-06 -9.8463898e-06 2.4359856e-07 -1.9743235e-05 -388.86695 0 333000 -388.86695 -388.86695 -1.4607068e-08 -1.0143727e-07 2.2867669e-07 -1.7106063e-07 -388.86695 0 333100 -388.86695 -388.86695 -1.6346379e-09 -5.6342447e-09 -5.3695676e-10 1.2672877e-09 -388.86695 0 333139 -388.86695 -388.86695 -6.0864533e-09 -9.2214686e-09 -2.588607e-09 -6.4492844e-09 -388.86695 0 Loop time of 0.697111 on 1 procs for 993 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.857764934 -388.866952891 -388.866952891 Force two-norm initial, final = 1.08405 1.38761e-11 Force max component initial, final = 0.974935 1.0971e-11 Final line search alpha, max atom move = 1 1.0971e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56872 | 0.56872 | 0.56872 | 0.0 | 81.58 Neigh | 0.027339 | 0.027339 | 0.027339 | 0.0 | 3.92 Comm | 0.024285 | 0.024285 | 0.024285 | 0.0 | 3.48 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.14 Other | | 0.07563 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333139 -388.76677 -388.76677 397.25986 283.27054 118.48246 790.0266 -388.76677 0 333200 -388.77543 -388.77543 4.0296525 4.6422467 2.4233077 5.0234032 -388.77543 0 333300 -388.77569 -388.77569 0.40961716 0.27902563 0.47618031 0.47364553 -388.77569 0 333400 -388.77569 -388.77569 0.32084172 -0.069853157 0.82571625 0.20666205 -388.77569 0 333500 -388.77569 -388.77569 -0.0016952995 -0.021962546 -0.016447371 0.033324018 -388.77569 0 333600 -388.77569 -388.77569 0.085296271 0.055721013 0.14901179 0.051156007 -388.77569 0 333700 -388.77569 -388.77569 -0.041186602 -0.046171908 -0.035575587 -0.041812311 -388.77569 0 333800 -388.77569 -388.77569 0.012434221 0.02271489 -0.010102525 0.024690297 -388.77569 0 333900 -388.77569 -388.77569 -2.1768865e-05 -0.00028645355 0.00034011013 -0.00011896317 -388.77569 0 334000 -388.77569 -388.77569 -1.2982784e-09 -2.9353192e-09 2.1275826e-10 -1.1722743e-09 -388.77569 0 334100 -388.77569 -388.77569 -3.1813788e-09 -4.1888421e-09 -9.7106725e-10 -4.384227e-09 -388.77569 0 334113 -388.77569 -388.77569 9.2799341e-09 -4.4020025e-09 1.6346019e-08 1.5895786e-08 -388.77569 0 Loop time of 0.781179 on 1 procs for 974 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.766774494 -388.775687969 -388.775687969 Force two-norm initial, final = 1.04992 2.78992e-11 Force max component initial, final = 0.939902 1.94632e-11 Final line search alpha, max atom move = 1 1.94632e-11 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61417 | 0.61417 | 0.61417 | 0.0 | 78.62 Neigh | 0.025 | 0.025 | 0.025 | 0.0 | 3.20 Comm | 0.051343 | 0.051343 | 0.051343 | 0.0 | 6.57 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.12 Other | | 0.08951 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 72 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334113 -388.69138 -388.69138 374.93212 294.82384 106.44773 723.52478 -388.69138 0 334200 -388.69933 -388.69933 -23.934058 -51.778872 -18.755447 -1.2678551 -388.69933 0 334300 -388.69951 -388.69951 -6.992823 -1.1804696 -17.687626 -2.1103734 -388.69951 0 334400 -388.69954 -388.69954 -4.2275127 -7.9811273 0.23448154 -4.9358923 -388.69954 0 334500 -388.69956 -388.69956 0.72645847 0.87404878 0.31988851 0.98543812 -388.69956 0 334600 -388.69956 -388.69956 1.0803937 1.8241344 1.3800339 0.037012736 -388.69956 0 334700 -388.69956 -388.69956 0.61594572 0.2384448 0.32736589 1.2820265 -388.69956 0 334800 -388.69956 -388.69956 0.39852992 0.45180639 0.39389485 0.34988852 -388.69956 0 334885 -388.69956 -388.69956 -0.045891151 -0.053084198 -0.03950927 -0.045079986 -388.69956 0 Loop time of 0.717603 on 1 procs for 772 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.691378489 -388.699563627 -388.699563627 Force two-norm initial, final = 0.974099 9.92446e-05 Force max component initial, final = 0.861433 6.32442e-05 Final line search alpha, max atom move = 1 6.32442e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50293 | 0.50293 | 0.50293 | 0.0 | 70.08 Neigh | 0.12383 | 0.12383 | 0.12383 | 0.0 | 17.26 Comm | 0.023978 | 0.023978 | 0.023978 | 0.0 | 3.34 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.11 Other | | 0.06595 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 252 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334885 -388.63278 -388.63278 317.94139 282.55259 75.314288 595.95727 -388.63278 0 334900 -388.63808 -388.63808 -23.994041 -102.1863 -7.7545211 37.958699 -388.63808 0 335000 -388.63953 -388.63953 -0.33330209 19.902964 19.580689 -40.48356 -388.63953 0 335100 -388.63957 -388.63957 -0.3314237 -0.36395521 0.12383943 -0.75415533 -388.63957 0 335200 -388.63957 -388.63957 -0.11362335 -0.61265149 -0.1049715 0.37675294 -388.63957 0 335300 -388.63957 -388.63957 -0.00017007669 -0.0034456158 0.0063095102 -0.0033741244 -388.63957 0 335400 -388.63957 -388.63957 0.0012068521 0.0011407257 0.0017794909 0.0007003397 -388.63957 0 335403 -388.63957 -388.63957 -9.3112471e-05 -3.8078871e-05 -0.0002267556 -1.4502947e-05 -388.63957 0 Loop time of 0.390685 on 1 procs for 518 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632775073 -388.63956936 -388.63956936 Force two-norm initial, final = 0.82009 3.89893e-07 Force max component initial, final = 0.71009 2.70438e-07 Final line search alpha, max atom move = 1 2.70438e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29745 | 0.29745 | 0.29745 | 0.0 | 76.14 Neigh | 0.038769 | 0.038769 | 0.038769 | 0.0 | 9.92 Comm | 0.014516 | 0.014516 | 0.014516 | 0.0 | 3.72 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.13 Other | | 0.03934 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335403 -388.59244 -388.59244 284.62188 309.30776 47.913008 496.64486 -388.59244 0 335500 -388.59893 -388.59893 -27.448871 -33.769461 -21.972406 -26.604747 -388.59893 0 335600 -388.59908 -388.59908 1.639643 2.2261361 2.5372416 0.15555133 -388.59908 0 335700 -388.59908 -388.59908 0.72507841 -0.22776115 0.74077755 1.6622188 -388.59908 0 335800 -388.59908 -388.59908 0.10757785 -0.3206144 0.30830158 0.33504637 -388.59908 0 335900 -388.59908 -388.59908 -0.027527018 0.14110879 -0.066364219 -0.15732562 -388.59908 0 336000 -388.59908 -388.59908 0.035871696 0.0020664418 0.043675889 0.061872756 -388.59908 0 336100 -388.59908 -388.59908 2.3807712e-06 -2.7606524e-05 3.9035243e-06 3.0845313e-05 -388.59908 0 336200 -388.59908 -388.59908 -5.6981404e-07 -3.28253e-06 1.8167509e-06 -2.4366301e-07 -388.59908 0 336225 -388.59908 -388.59908 -2.3051728e-07 -2.851062e-07 -3.516844e-08 -3.7127719e-07 -388.59908 0 Loop time of 0.655022 on 1 procs for 822 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.592437306 -388.599078871 -388.599078871 Force two-norm initial, final = 0.721771 6.0246e-10 Force max component initial, final = 0.592198 4.42632e-10 Final line search alpha, max atom move = 1 4.42632e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52958 | 0.52958 | 0.52958 | 0.0 | 80.85 Neigh | 0.024212 | 0.024212 | 0.024212 | 0.0 | 3.70 Comm | 0.038896 | 0.038896 | 0.038896 | 0.0 | 5.94 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.12 Other | | 0.06139 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336225 -388.57416 -388.57416 218.27753 279.12368 22.919471 352.78942 -388.57416 0 336300 -388.57913 -388.57913 -98.534344 -97.399364 -137.02864 -61.175024 -388.57913 0 336400 -388.58028 -388.58028 -1.5954477 -14.093618 9.4183226 -0.11104725 -388.58028 0 336500 -388.58032 -388.58032 -0.36615597 2.9466154 -4.2604368 0.21535346 -388.58032 0 336600 -388.58032 -388.58032 0.14021634 0.20269408 0.12148417 0.096470768 -388.58032 0 336700 -388.58032 -388.58032 -0.071659855 -0.16421378 -0.28604618 0.23528039 -388.58032 0 336758 -388.58032 -388.58032 0.00014333123 -0.0080894671 -0.0041575797 0.012677041 -388.58032 0 Loop time of 0.446722 on 1 procs for 533 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.574160597 -388.580321022 -388.580321022 Force two-norm initial, final = 0.550355 1.9601e-05 Force max component initial, final = 0.421056 1.5125e-05 Final line search alpha, max atom move = 1 1.5125e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30376 | 0.30376 | 0.30376 | 0.0 | 68.00 Neigh | 0.083506 | 0.083506 | 0.083506 | 0.0 | 18.69 Comm | 0.018506 | 0.018506 | 0.018506 | 0.0 | 4.14 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.04029 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 224 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336758 -388.57319 -388.57319 148.33044 199.5588 16.429455 229.00306 -388.57319 0 336800 -388.57528 -388.57528 0.92883124 94.994744 -34.339074 -57.869176 -388.57528 0 336900 -388.57575 -388.57575 -24.039139 -22.748841 -17.915265 -31.45331 -388.57575 0 337000 -388.57578 -388.57578 0.62685289 0.92880111 -0.34413232 1.2958899 -388.57578 0 337100 -388.57578 -388.57578 2.3378305 3.7869075 1.3108723 1.9157116 -388.57578 0 337200 -388.57578 -388.57578 0.12495389 0.12161542 0.13209028 0.12115598 -388.57578 0 337300 -388.57578 -388.57578 0.064068244 0.086032467 0.047962792 0.058209473 -388.57578 0 337400 -388.57578 -388.57578 0.0062024684 -0.0033933768 0.01009062 0.011910162 -388.57578 0 337500 -388.57578 -388.57578 -0.00029865371 -0.0002215866 -0.00053236301 -0.00014201153 -388.57578 0 337600 -388.57578 -388.57578 -5.6639704e-08 3.9295824e-07 -1.1586239e-06 5.9574659e-07 -388.57578 0 337700 -388.57578 -388.57578 2.1376354e-08 -5.1287143e-08 5.6398335e-08 5.9017871e-08 -388.57578 0 337775 -388.57578 -388.57578 7.474513e-09 2.1008806e-08 2.0013408e-09 -5.866077e-10 -388.57578 0 Loop time of 0.977401 on 1 procs for 1017 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.5731946 -388.575781094 -388.575781094 Force two-norm initial, final = 0.370302 2.5448e-11 Force max component initial, final = 0.273645 2.51209e-11 Final line search alpha, max atom move = 1 2.51209e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75293 | 0.75293 | 0.75293 | 0.0 | 77.03 Neigh | 0.047876 | 0.047876 | 0.047876 | 0.0 | 4.90 Comm | 0.044442 | 0.044442 | 0.044442 | 0.0 | 4.55 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.11 Other | | 0.1308 | | | 13.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 125 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337775 -388.57586 -388.57586 49.595287 48.86167 7.5102606 92.413931 -388.57586 0 337800 -388.57606 -388.57606 10.537139 14.453917 5.447498 11.710002 -388.57606 0 337900 -388.57615 -388.57615 -0.5644718 -0.4279143 -0.8569794 -0.40852169 -388.57615 0 338000 -388.57615 -388.57615 -1.1561398 -1.9773143 -0.5515819 -0.93952306 -388.57615 0 338100 -388.57615 -388.57615 -0.5678409 -0.30449451 -0.73493084 -0.66409735 -388.57615 0 338200 -388.57615 -388.57615 -0.035691828 -0.074806786 -0.018051185 -0.014217514 -388.57615 0 338300 -388.57615 -388.57615 -0.001897845 -0.001722966 -0.0019852563 -0.0019853127 -388.57615 0 338400 -388.57615 -388.57615 -4.9183798e-06 -6.8666075e-06 -5.7384063e-06 -2.1501258e-06 -388.57615 0 338500 -388.57615 -388.57615 7.2554559e-11 -5.3117408e-08 -2.3588657e-07 2.8922164e-07 -388.57615 0 338600 -388.57615 -388.57615 8.3833574e-09 -7.4679947e-08 3.0377844e-08 6.9452176e-08 -388.57615 0 338669 -388.57615 -388.57615 -7.9883977e-10 -6.4691036e-09 2.5296548e-09 1.5429295e-09 -388.57615 0 Loop time of 0.787939 on 1 procs for 894 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575864376 -388.576153019 -388.576153019 Force two-norm initial, final = 0.127569 9.60549e-12 Force max component initial, final = 0.110515 7.73806e-12 Final line search alpha, max atom move = 1 7.73806e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66344 | 0.66344 | 0.66344 | 0.0 | 84.20 Neigh | 0.019538 | 0.019538 | 0.019538 | 0.0 | 2.48 Comm | 0.020211 | 0.020211 | 0.020211 | 0.0 | 2.56 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.10 Other | | 0.08378 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 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 : 338669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338669 -388.57746 -388.57746 -30.420719 -26.6911 -11.721526 -52.849532 -388.57746 0 338700 -388.57756 -388.57756 8.444782 14.995952 2.305173 8.0332206 -388.57756 0 338800 -388.57758 -388.57758 1.8265906 1.7249833 2.1843248 1.5704637 -388.57758 0 338900 -388.57758 -388.57758 1.7729597 1.3087959 1.8040397 2.2060435 -388.57758 0 339000 -388.57758 -388.57758 1.2370787 1.3330558 1.8589366 0.51924383 -388.57758 0 339100 -388.57759 -388.57759 0.37733526 0.14713498 0.57267877 0.41219203 -388.57759 0 339200 -388.57759 -388.57759 0.22992793 0.13181551 0.40608293 0.15188535 -388.57759 0 339300 -388.57759 -388.57759 0.23462028 0.45085195 0.21371025 0.039298641 -388.57759 0 339400 -388.57759 -388.57759 -0.037765823 -0.01712414 -0.009827315 -0.086346015 -388.57759 0 339500 -388.57759 -388.57759 -0.00033080512 0.00054118209 -0.001013938 -0.00051965942 -388.57759 0 339550 -388.57759 -388.57759 -0.00054082123 -0.00046771751 -0.00063819866 -0.00051654751 -388.57759 0 Loop time of 0.54179 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.577459562 -388.577586941 -388.577586941 Force two-norm initial, final = 0.0743939 1.13125e-06 Force max component initial, final = 0.0632171 7.63258e-07 Final line search alpha, max atom move = 1 7.63258e-07 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45855 | 0.45855 | 0.45855 | 0.0 | 84.64 Neigh | 0.0080972 | 0.0080972 | 0.0080972 | 0.0 | 1.49 Comm | 0.017749 | 0.017749 | 0.017749 | 0.0 | 3.28 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.14 Other | | 0.05644 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 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 : 339550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339550 -388.58054 -388.58054 -146.14802 -175.03404 -34.675735 -228.7343 -388.58054 0 339600 -388.58245 -388.58245 -8.2223306 1.707813 -24.379353 -1.995452 -388.58245 0 339700 -388.58293 -388.58293 -1.4271922 -1.7798235 -1.2076082 -1.294145 -388.58293 0 339800 -388.58294 -388.58294 0.025703983 -0.85941839 -0.29829486 1.2348252 -388.58294 0 339900 -388.58294 -388.58294 -0.013285832 -0.014484756 -0.012837355 -0.012535386 -388.58294 0 340000 -388.58294 -388.58294 3.8332467e-05 3.8063214e-05 3.8206156e-05 3.8728032e-05 -388.58294 0 340100 -388.58294 -388.58294 9.0267665e-08 -7.1481089e-07 1.639079e-06 -6.534651e-07 -388.58294 0 340200 -388.58294 -388.58294 1.5046803e-06 -2.3128265e-06 5.4811879e-06 1.3456794e-06 -388.58294 0 340300 -388.58294 -388.58294 2.8247161e-07 3.785343e-07 5.0301219e-07 -3.4131641e-08 -388.58294 0 340387 -388.58294 -388.58294 7.3938315e-09 -8.8311267e-09 5.3287169e-09 2.5683904e-08 -388.58294 0 Loop time of 0.577049 on 1 procs for 837 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.580544068 -388.58293851 -388.58293851 Force two-norm initial, final = 0.353423 4.12295e-11 Force max component initial, final = 0.273562 3.07211e-11 Final line search alpha, max atom move = 1 3.07211e-11 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46171 | 0.46171 | 0.46171 | 0.0 | 80.01 Neigh | 0.034895 | 0.034895 | 0.034895 | 0.0 | 6.05 Comm | 0.020247 | 0.020247 | 0.020247 | 0.0 | 3.51 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.13 Other | | 0.05929 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14497 ave 14497 max 14497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14497 Ave neighs/atom = 124.974 Neighbor list builds = 97 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340387 -388.59486 -388.59486 -218.08869 -267.7373 -43.783258 -342.74552 -388.59486 0 340400 -388.59738 -388.59738 78.791307 52.859321 80.52169 102.99291 -388.59738 0 340500 -388.59988 -388.59988 0.81784585 -0.28182007 1.9765543 0.7588033 -388.59988 0 340600 -388.5999 -388.5999 -1.2260296 -2.8155322 -0.94920687 0.086650422 -388.5999 0 340700 -388.5999 -388.5999 -0.26148481 -0.20497431 -0.10172801 -0.4777521 -388.5999 0 340800 -388.5999 -388.5999 -0.054615028 0.054662219 -0.38128388 0.16277658 -388.5999 0 340900 -388.5999 -388.5999 -0.1218113 -0.10767636 -0.15798012 -0.099777422 -388.5999 0 341000 -388.5999 -388.5999 -0.0012339913 -0.0059584143 0.00487437 -0.0026179295 -388.5999 0 341100 -388.5999 -388.5999 -7.0669467e-08 -4.8065005e-07 3.1516793e-07 -4.6526279e-08 -388.5999 0 341200 -388.5999 -388.5999 -1.0008263e-06 -1.3475085e-06 -1.2213159e-06 -4.336544e-07 -388.5999 0 341241 -388.5999 -388.5999 -1.4101009e-08 -7.3204473e-09 -2.1608865e-08 -1.3373713e-08 -388.5999 0 Loop time of 0.846751 on 1 procs for 854 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 = -388.594857052 -388.599896629 -388.599896629 Force two-norm initial, final = 0.533287 3.69092e-11 Force max component initial, final = 0.409604 2.57908e-11 Final line search alpha, max atom move = 1 2.57908e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69776 | 0.69776 | 0.69776 | 0.0 | 82.40 Neigh | 0.034111 | 0.034111 | 0.034111 | 0.0 | 4.03 Comm | 0.033543 | 0.033543 | 0.033543 | 0.0 | 3.96 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.10 Other | | 0.08035 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14538 ave 14538 max 14538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14538 Ave neighs/atom = 125.328 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341241 -388.62833 -388.62833 -275.64123 -331.12388 -53.670746 -442.12908 -388.62833 0 341300 -388.63552 -388.63552 27.602775 27.398298 25.318116 30.091911 -388.63552 0 341400 -388.63629 -388.63629 0.75330229 9.1395743 5.975084 -12.854751 -388.63629 0 341500 -388.63633 -388.63633 -1.1514191 1.3632815 -5.4803783 0.66283935 -388.63633 0 341600 -388.63634 -388.63634 -0.23497378 -0.4267416 -0.33928116 0.061101423 -388.63634 0 341700 -388.63634 -388.63634 -0.44594328 -0.37178855 -0.31811446 -0.64792683 -388.63634 0 341800 -388.63634 -388.63634 -0.0098561178 -0.0047744192 -0.028009352 0.0032154182 -388.63634 0 341900 -388.63634 -388.63634 -0.008196288 -0.022112162 -0.0021183085 -0.00035839327 -388.63634 0 342000 -388.63634 -388.63634 -0.00026760868 -0.00063454307 2.377472e-05 -0.0001920577 -388.63634 0 342100 -388.63634 -388.63634 -9.1549074e-07 3.0698278e-06 1.508467e-05 -2.090097e-05 -388.63634 0 342200 -388.63634 -388.63634 2.2736635e-07 1.9994154e-07 2.5904101e-07 2.2311652e-07 -388.63634 0 342300 -388.63634 -388.63634 -3.8835129e-08 -1.1086996e-07 6.006925e-10 -6.2361234e-09 -388.63634 0 342306 -388.63634 -388.63634 -3.3614177e-09 3.8663383e-10 -2.69852e-09 -7.7723668e-09 -388.63634 0 Loop time of 0.791959 on 1 procs for 1065 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628330543 -388.636336324 -388.636336324 Force two-norm initial, final = 0.679352 1.22035e-11 Force max component initial, final = 0.527855 9.28134e-12 Final line search alpha, max atom move = 1 9.28134e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62053 | 0.62053 | 0.62053 | 0.0 | 78.35 Neigh | 0.058729 | 0.058729 | 0.058729 | 0.0 | 7.42 Comm | 0.028414 | 0.028414 | 0.028414 | 0.0 | 3.59 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.13 Other | | 0.08301 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342306 -388.68596 -388.68596 -293.23324 -291.33392 -72.482324 -515.88349 -388.68596 0 342400 -388.69323 -388.69323 -4.7265607 -1.0583764 1.1859891 -14.307295 -388.69323 0 342500 -388.69327 -388.69327 -2.9721054 -4.859119 1.074696 -5.1318932 -388.69327 0 342600 -388.69331 -388.69331 -4.1142567 -5.6609735 0.64291341 -7.32471 -388.69331 0 342700 -388.69336 -388.69336 -1.2047862 -2.0028248 -0.54290156 -1.0686321 -388.69336 0 342800 -388.69337 -388.69337 -0.14899855 -0.3550557 -0.20848193 0.11654198 -388.69337 0 342900 -388.69337 -388.69337 -0.016518574 -0.038023756 -0.0006243015 -0.010907664 -388.69337 0 343000 -388.69337 -388.69337 -0.013213759 -0.025619203 0.0014339339 -0.015456008 -388.69337 0 343096 -388.69337 -388.69337 4.6814032e-07 -0.00011539462 0.00011962881 -2.8297664e-06 -388.69337 0 Loop time of 0.692973 on 1 procs for 790 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.685963434 -388.693374881 -388.693374881 Force two-norm initial, final = 0.73537 2.04207e-07 Force max component initial, final = 0.615278 1.42532e-07 Final line search alpha, max atom move = 1 1.42532e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4994 | 0.4994 | 0.4994 | 0.0 | 72.07 Neigh | 0.093759 | 0.093759 | 0.093759 | 0.0 | 13.53 Comm | 0.02559 | 0.02559 | 0.02559 | 0.0 | 3.69 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.12 Other | | 0.07326 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 243 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343096 -388.7597 -388.7597 -318.70834 -267.93603 -92.978184 -595.21081 -388.7597 0 343100 -388.76261 -388.76261 -396.82794 -433.42291 -980.16559 223.10467 -388.76261 0 343200 -388.7672 -388.7672 4.6192927 2.0241611 5.2654468 6.5682702 -388.7672 0 343300 -388.76721 -388.76721 1.5440763 -0.49873512 1.6152634 3.5157005 -388.76721 0 343400 -388.76721 -388.76721 0.29403528 0.14096327 0.53319812 0.20794443 -388.76721 0 343500 -388.76721 -388.76721 -0.10134112 -0.086584442 -0.1156234 -0.10181552 -388.76721 0 343600 -388.76721 -388.76721 -0.013614628 -0.010149261 -0.014414233 -0.016280391 -388.76721 0 343700 -388.76721 -388.76721 -7.7849554e-05 -5.0575764e-05 -0.00023344618 5.0473279e-05 -388.76721 0 343800 -388.76721 -388.76721 6.4578327e-08 -1.0931804e-06 -1.7193535e-06 3.0062689e-06 -388.76721 0 343900 -388.76721 -388.76721 1.2049504e-08 2.3332542e-08 6.2415867e-09 6.5743843e-09 -388.76721 0 343951 -388.76721 -388.76721 9.9766734e-10 -5.8279788e-11 1.6498631e-09 1.4014187e-09 -388.76721 0 Loop time of 0.624292 on 1 procs for 855 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 = -388.759698651 -388.767212757 -388.767212757 Force two-norm initial, final = 0.815103 7.60444e-12 Force max component initial, final = 0.709304 1.96443e-12 Final line search alpha, max atom move = 1 1.96443e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5058 | 0.5058 | 0.5058 | 0.0 | 81.02 Neigh | 0.025931 | 0.025931 | 0.025931 | 0.0 | 4.15 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 3.14 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.13 Other | | 0.07205 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343951 -388.8476 -388.8476 -363.86444 -286.49299 -110.10537 -694.99495 -388.8476 0 344000 -388.85595 -388.85595 16.183556 4.9964414 24.335242 19.218984 -388.85595 0 344100 -388.85629 -388.85629 -2.8660545 -1.5870383 -3.7569924 -3.2541328 -388.85629 0 344200 -388.85631 -388.85631 -2.885221 -3.2309073 -2.5713962 -2.8533593 -388.85631 0 344300 -388.85631 -388.85631 -1.6164245 -0.84204146 -1.4591293 -2.5481028 -388.85631 0 344400 -388.85633 -388.85633 0.20795195 0.43076947 0.53038519 -0.33729879 -388.85633 0 344500 -388.85633 -388.85633 0.00092160911 0.0091932834 -0.001877106 -0.0045513501 -388.85633 0 344600 -388.85633 -388.85633 0.0015914375 0.00088678911 0.003166658 0.0007208654 -388.85633 0 344700 -388.85633 -388.85633 0.00013091399 0.00020760184 6.3107e-05 0.00012203314 -388.85633 0 344800 -388.85633 -388.85633 9.5177332e-12 -1.0448722e-09 -4.2835777e-10 1.5017831e-09 -388.85633 0 344900 -388.85633 -388.85633 2.1862163e-09 3.1175516e-09 4.1921491e-09 -7.5105193e-10 -388.85633 0 344936 -388.85633 -388.85633 1.4336175e-09 2.8085983e-09 3.5581092e-09 -2.065855e-09 -388.85633 0 Loop time of 0.791485 on 1 procs for 985 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.847597651 -388.856325773 -388.856325773 Force two-norm initial, final = 0.938695 6.96176e-12 Force max component initial, final = 0.827597 4.23325e-12 Final line search alpha, max atom move = 1 4.23325e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61342 | 0.61342 | 0.61342 | 0.0 | 77.50 Neigh | 0.06349 | 0.06349 | 0.06349 | 0.0 | 8.02 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 4.42 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.12 Other | | 0.07843 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344936 -388.9501 -388.9501 -403.15851 -285.87933 -118.19575 -805.40046 -388.9501 0 345000 -388.9594 -388.9594 19.863554 39.338716 19.444663 0.80728392 -388.9594 0 345100 -388.95974 -388.95974 24.875207 24.386818 32.559689 17.679116 -388.95974 0 345200 -388.95992 -388.95992 5.4565548 13.049371 0.29238194 3.0279117 -388.95992 0 345300 -388.95995 -388.95995 4.7158853 5.3318659 3.8785263 4.9372637 -388.95995 0 345400 -388.95997 -388.95997 -0.049656408 -0.044786017 -0.036628636 -0.067554571 -388.95997 0 345500 -388.95997 -388.95997 -0.030254045 -0.026238099 -0.032620211 -0.031903826 -388.95997 0 345600 -388.95997 -388.95997 -0.013207687 -0.01888511 -0.010132146 -0.010605803 -388.95997 0 345676 -388.95997 -388.95997 -0.0060462059 -0.01947963 0.04892662 -0.047585608 -388.95997 0 Loop time of 0.634815 on 1 procs for 740 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950102329 -388.959970225 -388.959970225 Force two-norm initial, final = 1.06383 8.45971e-05 Force max component initial, final = 0.958321 5.81654e-05 Final line search alpha, max atom move = 1 5.81654e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44725 | 0.44725 | 0.44725 | 0.0 | 70.45 Neigh | 0.10155 | 0.10155 | 0.10155 | 0.0 | 16.00 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 3.93 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.06017 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 254 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345676 -389.06404 -389.06404 -411.68598 -256.67432 -121.17191 -857.21171 -389.06404 0 345700 -389.07245 -389.07245 12.079603 37.46252 48.659328 -49.883039 -389.07245 0 345800 -389.07389 -389.07389 30.011973 45.126959 20.84027 24.068691 -389.07389 0 345900 -389.07391 -389.07391 -0.41375411 -0.82057347 -1.0706214 0.64993253 -389.07391 0 346000 -389.07391 -389.07391 -0.91514719 -1.2055064 0.22219148 -1.7621267 -389.07391 0 346100 -389.07392 -389.07392 0.081619235 0.34460945 -0.025872189 -0.07387956 -389.07392 0 346200 -389.07392 -389.07392 -0.047694004 -0.072954108 -0.030212713 -0.039915191 -389.07392 0 346300 -389.07392 -389.07392 -6.938678e-05 2.4001743e-05 -9.9505792e-05 -0.00013265629 -389.07392 0 346400 -389.07392 -389.07392 2.6404906e-05 2.5837599e-05 2.9394601e-05 2.3982518e-05 -389.07392 0 346500 -389.07392 -389.07392 -5.3206188e-09 9.5620537e-09 -3.5052479e-09 -2.2018662e-08 -389.07392 0 346589 -389.07392 -389.07392 -1.9514061e-09 1.5831471e-09 -2.0593153e-09 -5.3780499e-09 -389.07392 0 Loop time of 0.799936 on 1 procs for 913 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.064041822 -389.073916463 -389.073916463 Force two-norm initial, final = 1.11318 8.05696e-12 Force max component initial, final = 1.01917 6.39523e-12 Final line search alpha, max atom move = 1 6.39523e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65302 | 0.65302 | 0.65302 | 0.0 | 81.63 Neigh | 0.048524 | 0.048524 | 0.048524 | 0.0 | 6.07 Comm | 0.02473 | 0.02473 | 0.02473 | 0.0 | 3.09 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.11 Other | | 0.07257 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 133 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346589 -389.18038 -389.18038 -390.68814 -215.49069 -101.71961 -854.85413 -389.18038 0 346600 -389.18737 -389.18737 -182.30089 -279.96999 -273.85631 6.9236281 -389.18737 0 346700 -389.18934 -389.18934 -1.8898941 -5.5114436 -2.3279241 2.1696855 -389.18934 0 346800 -389.18935 -389.18935 -0.40834791 -1.2682765 -0.10513852 0.14837132 -389.18935 0 346900 -389.18935 -389.18935 -0.25501548 -0.43661223 -0.19171167 -0.13672254 -389.18935 0 347000 -389.18935 -389.18935 0.2290307 0.15233866 0.36158215 0.17317128 -389.18935 0 347100 -389.18935 -389.18935 0.00048947831 0.00094980456 0.0010116442 -0.00049301381 -389.18935 0 347200 -389.18935 -389.18935 0.00012866351 7.2051148e-05 0.00022132738 9.2611991e-05 -389.18935 0 347300 -389.18935 -389.18935 -8.3095495e-08 2.3714659e-06 4.1359685e-06 -6.7567209e-06 -389.18935 0 347400 -389.18935 -389.18935 2.6809798e-08 1.3285959e-07 1.3673228e-07 -1.8916248e-07 -389.18935 0 347454 -389.18935 -389.18935 -8.0916868e-09 -1.4256379e-08 4.9327298e-09 -1.4951411e-08 -389.18935 0 Loop time of 0.765202 on 1 procs for 865 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 = -389.180377336 -389.18935076 -389.18935076 Force two-norm initial, final = 1.09433 2.5421e-11 Force max component initial, final = 1.01564 1.77676e-11 Final line search alpha, max atom move = 1 1.77676e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61527 | 0.61527 | 0.61527 | 0.0 | 80.41 Neigh | 0.035633 | 0.035633 | 0.035633 | 0.0 | 4.66 Comm | 0.03366 | 0.03366 | 0.03366 | 0.0 | 4.40 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.11 Other | | 0.07966 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 100 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347454 -389.28804 -389.28804 -345.24249 -178.50859 -88.97348 -768.24539 -389.28804 0 347500 -389.29503 -389.29503 -19.988058 -28.01452 -35.849441 3.8997867 -389.29503 0 347600 -389.2953 -389.2953 -4.9468071 -2.3880688 -6.8181199 -5.6342325 -389.2953 0 347700 -389.2953 -389.2953 0.18301145 0.36043207 0.12486857 0.063733725 -389.2953 0 347800 -389.2953 -389.2953 0.080531456 0.27036554 -0.058555453 0.029784285 -389.2953 0 347900 -389.2953 -389.2953 -0.081769047 -0.1240948 -0.04436865 -0.076843693 -389.2953 0 348000 -389.2953 -389.2953 -4.3257495e-05 0.00050419334 -0.00094138318 0.00030741736 -389.2953 0 348009 -389.2953 -389.2953 0.00069116717 -0.00076224584 0.004561269 -0.0017255216 -389.2953 0 Loop time of 0.614591 on 1 procs for 555 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 = -389.288043841 -389.295299991 -389.295299991 Force two-norm initial, final = 0.981235 5.88447e-06 Force max component initial, final = 0.91219 5.41306e-06 Final line search alpha, max atom move = 1 5.41306e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46987 | 0.46987 | 0.46987 | 0.0 | 76.45 Neigh | 0.059771 | 0.059771 | 0.059771 | 0.0 | 9.73 Comm | 0.026583 | 0.026583 | 0.026583 | 0.0 | 4.33 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.08 Other | | 0.05777 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 106 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348009 -389.37644 -389.37644 -270.06417 -93.76389 -87.899949 -628.52867 -389.37644 0 348100 -389.38139 -389.38139 -7.2974841 -14.148736 -0.23662365 -7.5070925 -389.38139 0 348200 -389.38142 -389.38142 -3.2390934 -5.108866 -0.88610351 -3.7223108 -389.38142 0 348300 -389.38143 -389.38143 -0.63543655 -0.4541793 -0.37473898 -1.0773914 -389.38143 0 348400 -389.38143 -389.38143 -0.14783666 -0.27010108 -0.090746043 -0.082662864 -389.38143 0 348500 -389.38143 -389.38143 -0.24067373 -0.34609469 0.066100772 -0.44202726 -389.38143 0 348600 -389.38143 -389.38143 -0.085318456 -0.0090124653 -0.18837137 -0.058571529 -389.38143 0 348700 -389.38143 -389.38143 -0.08524077 -0.17532067 -0.10068067 0.020279029 -389.38143 0 348800 -389.38143 -389.38143 -0.00044626758 -0.00033337714 -0.00048230866 -0.00052311693 -389.38143 0 348900 -389.38143 -389.38143 -6.7255684e-08 -6.2013867e-08 -8.3732853e-08 -5.6020332e-08 -389.38143 0 349000 -389.38143 -389.38143 3.4724961e-09 4.3944334e-09 -3.7043213e-09 9.7273762e-09 -389.38143 0 349048 -389.38143 -389.38143 1.5755104e-09 3.5000531e-09 -1.3416736e-09 2.5681516e-09 -389.38143 0 Loop time of 1.14686 on 1 procs for 1039 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376435942 -389.381429821 -389.381429821 Force two-norm initial, final = 0.795266 5.55643e-12 Force max component initial, final = 0.745927 4.15125e-12 Final line search alpha, max atom move = 1 4.15125e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96547 | 0.96547 | 0.96547 | 0.0 | 84.18 Neigh | 0.046868 | 0.046868 | 0.046868 | 0.0 | 4.09 Comm | 0.039387 | 0.039387 | 0.039387 | 0.0 | 3.43 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.09 Other | | 0.09391 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 140 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349048 -389.43583 -389.43583 -174.92962 -2.8167433 -74.786994 -447.18511 -389.43583 0 349100 -389.43818 -389.43818 52.328871 41.642947 61.933618 53.410048 -389.43818 0 349200 -389.43828 -389.43828 2.1993169 4.2558725 -0.2545046 2.5965828 -389.43828 0 349300 -389.43828 -389.43828 0.32688581 -0.22808915 0.88614676 0.32259982 -389.43828 0 349400 -389.43828 -389.43828 0.085792005 0.51864583 -0.3077589 0.046489085 -389.43828 0 349500 -389.43828 -389.43828 -0.0023696509 -0.010332501 -0.00025944287 0.0034829912 -389.43828 0 349523 -389.43828 -389.43828 0.059137315 0.1093087 0.047043417 0.021059826 -389.43828 0 Loop time of 0.368855 on 1 procs for 475 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435826002 -389.438277908 -389.438277908 Force two-norm initial, final = 0.561608 0.000146143 Force max component initial, final = 0.530515 0.000129614 Final line search alpha, max atom move = 1 0.000129614 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29116 | 0.29116 | 0.29116 | 0.0 | 78.94 Neigh | 0.023884 | 0.023884 | 0.023884 | 0.0 | 6.48 Comm | 0.013425 | 0.013425 | 0.013425 | 0.0 | 3.64 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.14 Other | | 0.03978 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349523 -389.45814 -389.45814 -37.232778 46.676109 -35.314415 -123.06003 -389.45814 0 349600 -389.45828 -389.45828 2.6479575 3.7118934 0.94048438 3.2914948 -389.45828 0 349700 -389.45828 -389.45828 1.1932833 1.785279 0.37377622 1.4207948 -389.45828 0 349800 -389.45828 -389.45828 1.2837325 0.19757859 1.0902347 2.5633842 -389.45828 0 349900 -389.45829 -389.45829 0.40061632 3.2147225 -1.9734811 -0.039392476 -389.45829 0 350000 -389.45829 -389.45829 0.018391716 0.016302371 0.019592162 0.019280616 -389.45829 0 350100 -389.45829 -389.45829 1.542065e-05 -0.00017916058 6.9750967e-05 0.00015567157 -389.45829 0 350200 -389.45829 -389.45829 3.3767849e-07 2.7877363e-07 3.3082613e-07 4.0343571e-07 -389.45829 0 350300 -389.45829 -389.45829 -1.3912603e-08 -7.9546526e-08 3.3840421e-08 3.9682954e-09 -389.45829 0 350354 -389.45829 -389.45829 2.1556848e-09 1.9396902e-09 -5.3240737e-11 4.5806048e-09 -389.45829 0 Loop time of 0.577469 on 1 procs for 831 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458139337 -389.458286187 -389.458286187 Force two-norm initial, final = 0.16582 6.23818e-12 Force max component initial, final = 0.145957 5.43334e-12 Final line search alpha, max atom move = 1 5.43334e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48365 | 0.48365 | 0.48365 | 0.0 | 83.75 Neigh | 0.0052323 | 0.0052323 | 0.0052323 | 0.0 | 0.91 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 3.43 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.15 Other | | 0.06777 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 350354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350354 -389.44309 -389.44309 98.869545 75.604767 16.64401 204.35986 -389.44309 0 350400 -389.44367 -389.44367 1.1229139 6.907347 -5.365028 1.8264225 -389.44367 0 350500 -389.44368 -389.44368 0.67918713 1.3739355 0.47831811 0.1853078 -389.44368 0 350600 -389.44368 -389.44368 0.46947618 0.31245296 0.97787235 0.11810323 -389.44368 0 350700 -389.44368 -389.44368 0.41341543 0.29643472 0.93487777 0.0089337887 -389.44368 0 350800 -389.44368 -389.44368 0.0024109116 0.0011286413 0.0028080542 0.0032960393 -389.44368 0 350900 -389.44368 -389.44368 4.2849968e-07 -1.8902947e-06 4.898579e-06 -1.7227852e-06 -389.44368 0 351000 -389.44368 -389.44368 -2.6412895e-07 -9.8711102e-08 -3.3147917e-07 -3.6219657e-07 -389.44368 0 351067 -389.44368 -389.44368 -2.0142831e-08 -2.3682014e-08 -1.4973493e-08 -2.1772985e-08 -389.44368 0 Loop time of 0.425157 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443085875 -389.443684312 -389.443684312 Force two-norm initial, final = 0.273657 4.31817e-11 Force max component initial, final = 0.242372 2.80904e-11 Final line search alpha, max atom move = 1 2.80904e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35395 | 0.35395 | 0.35395 | 0.0 | 83.25 Neigh | 0.010702 | 0.010702 | 0.010702 | 0.0 | 2.52 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 3.37 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.13 Other | | 0.04552 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 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 : 351067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351067 -389.40142 -389.40142 167.32313 72.531657 47.062609 382.37513 -389.40142 0 351100 -389.40327 -389.40327 -38.243859 -75.102406 10.897829 -50.527001 -389.40327 0 351200 -389.40337 -389.40337 0.018984609 0.016600059 0.090233892 -0.049880123 -389.40337 0 351300 -389.40337 -389.40337 0.017359254 0.022208098 0.019808778 0.010060886 -389.40337 0 351400 -389.40337 -389.40337 0.011046914 0.014710034 0.0079424772 0.010488229 -389.40337 0 351500 -389.40337 -389.40337 1.5008612e-05 1.1904483e-05 1.7927521e-05 1.519383e-05 -389.40337 0 351600 -389.40337 -389.40337 5.5827387e-08 4.186321e-08 7.2418282e-08 5.3200668e-08 -389.40337 0 351661 -389.40337 -389.40337 -5.3869045e-09 -1.1244336e-08 -2.9284936e-10 -4.6235281e-09 -389.40337 0 Loop time of 0.378399 on 1 procs for 594 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40141859 -389.403366315 -389.403366315 Force two-norm initial, final = 0.492551 1.83208e-11 Force max component initial, final = 0.453555 1.33408e-11 Final line search alpha, max atom move = 1 1.33408e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30298 | 0.30298 | 0.30298 | 0.0 | 80.07 Neigh | 0.021828 | 0.021828 | 0.021828 | 0.0 | 5.77 Comm | 0.013577 | 0.013577 | 0.013577 | 0.0 | 3.59 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.13 Other | | 0.03942 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351661 -389.34226 -389.34226 182.51855 29.604821 69.895056 448.05578 -389.34226 0 351700 -389.3446 -389.3446 -15.422786 -16.116319 -7.4342051 -22.717834 -389.3446 0 351800 -389.34468 -389.34468 1.4457522 1.5765891 1.6199679 1.1406997 -389.34468 0 351900 -389.34468 -389.34468 0.047999379 0.035888698 -0.023504711 0.13161415 -389.34468 0 352000 -389.34468 -389.34468 0.35000947 0.14835955 0.46800344 0.43366544 -389.34468 0 352100 -389.34468 -389.34468 0.00014031159 0.00077008862 0.00055455905 -0.0009037129 -389.34468 0 352106 -389.34468 -389.34468 3.7872064e-05 -0.00022141072 0.00082115791 -0.000486131 -389.34468 0 Loop time of 0.282834 on 1 procs for 445 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342256667 -389.344676341 -389.344676341 Force two-norm initial, final = 0.56788 1.91958e-06 Force max component initial, final = 0.531564 9.74456e-07 Final line search alpha, max atom move = 1 9.74456e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22931 | 0.22931 | 0.22931 | 0.0 | 81.08 Neigh | 0.014251 | 0.014251 | 0.014251 | 0.0 | 5.04 Comm | 0.0098152 | 0.0098152 | 0.0098152 | 0.0 | 3.47 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.03 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.14 Other | | 0.02898 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352106 -389.28976 -389.28976 117.72539 8.8614146 8.1506009 336.16414 -389.28976 0 352200 -389.29098 -389.29098 1.3323591 -2.3210449 6.4410444 -0.12292211 -389.29098 0 352300 -389.29098 -389.29098 -0.015807766 -0.15123444 -0.041987484 0.14579862 -389.29098 0 352400 -389.29098 -389.29098 0.023270754 0.019474755 0.035088654 0.015248853 -389.29098 0 352493 -389.29098 -389.29098 -9.2498325e-07 -0.00033806496 0.00040374792 -6.8457918e-05 -389.29098 0 Loop time of 0.264556 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289762103 -389.290981981 -389.290981981 Force two-norm initial, final = 0.417313 1.42003e-06 Force max component initial, final = 0.398906 4.79208e-07 Final line search alpha, max atom move = 1 4.79208e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2104 | 0.2104 | 0.2104 | 0.0 | 79.53 Neigh | 0.017157 | 0.017157 | 0.017157 | 0.0 | 6.49 Comm | 0.0093939 | 0.0093939 | 0.0093939 | 0.0 | 3.55 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.13 Other | | 0.02721 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352493 -389.21161 -389.21161 214.31439 15.068078 96.883181 530.99191 -389.21161 0 352500 -389.21394 -389.21394 -21.938931 107.35287 -99.342538 -73.827128 -389.21394 0 352600 -389.21481 -389.21481 -0.17745274 -0.11006711 -0.11393501 -0.3083561 -389.21481 0 352700 -389.21481 -389.21481 0.043983771 -0.037751852 0.1769556 -0.0072524333 -389.21481 0 352800 -389.21481 -389.21481 0.070770146 0.12342091 0.0040067239 0.084882809 -389.21481 0 352900 -389.21481 -389.21481 -0.040524196 -0.025081818 -0.054552474 -0.041938297 -389.21481 0 353000 -389.21481 -389.21481 1.1358533e-06 -2.3642082e-05 -4.7607616e-06 3.1810403e-05 -389.21481 0 353100 -389.21481 -389.21481 1.8469455e-09 5.0908366e-10 6.6436958e-09 -1.6119431e-09 -389.21481 0 353200 -389.21481 -389.21481 4.0373793e-09 1.0471847e-09 1.2401341e-08 -1.3363879e-09 -389.21481 0 353229 -389.21481 -389.21481 -3.8587902e-10 -2.0463237e-10 -2.0391928e-10 -7.490854e-10 -389.21481 0 Loop time of 0.451924 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.211609232 -389.214812219 -389.214812219 Force two-norm initial, final = 0.671803 2.5091e-12 Force max component initial, final = 0.63019 8.88894e-13 Final line search alpha, max atom move = 1 8.88894e-13 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37428 | 0.37428 | 0.37428 | 0.0 | 82.82 Neigh | 0.013851 | 0.013851 | 0.013851 | 0.0 | 3.06 Comm | 0.015429 | 0.015429 | 0.015429 | 0.0 | 3.41 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.14 Other | | 0.04761 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353229 -389.13645 -389.13645 229.74871 31.174179 121.30584 536.76612 -389.13645 0 353300 -389.13961 -389.13961 1.2658058 3.0174887 0.063153818 0.71677497 -389.13961 0 353400 -389.13964 -389.13964 -1.0091367 -1.2980912 -1.685895 -0.043423845 -389.13964 0 353500 -389.13964 -389.13964 -0.79237475 -0.61741443 -1.492331 -0.26737883 -389.13964 0 353600 -389.13964 -389.13964 -0.28426277 0.067340801 0.080485793 -1.0006149 -389.13964 0 353700 -389.13964 -389.13964 0.0014927774 -0.0064449477 0.015485589 -0.0045623085 -389.13964 0 353800 -389.13964 -389.13964 0.00013161779 0.00027100609 0.0001476292 -2.3781909e-05 -389.13964 0 353900 -389.13964 -389.13964 4.8584392e-07 5.2208506e-07 3.1917522e-07 6.1627148e-07 -389.13964 0 354000 -389.13964 -389.13964 -1.832122e-08 -5.1053477e-08 -8.8980743e-08 8.5070561e-08 -389.13964 0 354100 -389.13964 -389.13964 -2.3804458e-09 -2.820911e-09 -2.5637759e-09 -1.7566506e-09 -389.13964 0 354158 -389.13964 -389.13964 -2.0809571e-09 -5.3666874e-09 -8.5541777e-10 -2.0766084e-11 -389.13964 0 Loop time of 0.599698 on 1 procs for 929 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136446294 -389.139638091 -389.139638091 Force two-norm initial, final = 0.682831 6.62925e-12 Force max component initial, final = 0.637225 6.37372e-12 Final line search alpha, max atom move = 1 6.37372e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49598 | 0.49598 | 0.49598 | 0.0 | 82.70 Neigh | 0.018077 | 0.018077 | 0.018077 | 0.0 | 3.01 Comm | 0.020523 | 0.020523 | 0.020523 | 0.0 | 3.42 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.14 Other | | 0.06413 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354158 -389.06992 -389.06992 218.23902 44.426602 115.78507 494.50538 -389.06992 0 354200 -389.07243 -389.07243 2.5613017 -4.2294601 4.2620888 7.6512764 -389.07243 0 354300 -389.0726 -389.0726 -0.38809389 -1.0384742 -0.039112002 -0.086695462 -389.0726 0 354400 -389.0726 -389.0726 -0.49937251 -0.52124764 -0.69694486 -0.27992502 -389.0726 0 354500 -389.0726 -389.0726 -0.34918999 -0.29060482 -0.17256019 -0.58440495 -389.0726 0 354600 -389.0726 -389.0726 0.0080873353 -0.075686506 0.055782525 0.044165986 -389.0726 0 354700 -389.0726 -389.0726 0.00032145684 -0.00046880013 0.0012510514 0.00018211919 -389.0726 0 354800 -389.0726 -389.0726 5.4787758e-06 0.00030503885 -3.9377063e-05 -0.00024922546 -389.0726 0 354900 -389.0726 -389.0726 -5.3608541e-05 -4.0321204e-05 -4.2749666e-05 -7.7754753e-05 -389.0726 0 355000 -389.0726 -389.0726 -2.5616555e-08 3.7532205e-08 -1.0222142e-07 -1.2160444e-08 -389.0726 0 355100 -389.0726 -389.0726 -1.3964156e-09 -2.3440771e-09 -1.3177406e-10 -1.7133957e-09 -389.0726 0 355122 -389.0726 -389.0726 1.3436359e-11 -1.7593764e-09 -7.0615942e-10 2.5058449e-09 -389.0726 0 Loop time of 0.628665 on 1 procs for 964 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.069918328 -389.072601032 -389.072601032 Force two-norm initial, final = 0.629701 3.92448e-12 Force max component initial, final = 0.587251 2.97556e-12 Final line search alpha, max atom move = 1 2.97556e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51695 | 0.51695 | 0.51695 | 0.0 | 82.23 Neigh | 0.02303 | 0.02303 | 0.02303 | 0.0 | 3.66 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 3.44 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.14 Other | | 0.066 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355122 -389.0155 -389.0155 190.907 50.060757 86.056054 436.60419 -389.0155 0 355200 -389.01753 -389.01753 0.53682027 2.6107827 3.2788534 -4.2791753 -389.01753 0 355300 -389.01756 -389.01756 0.89340528 -0.095895653 0.73422556 2.0418859 -389.01756 0 355400 -389.01756 -389.01756 0.30551213 0.14098086 0.5932499 0.18230562 -389.01756 0 355500 -389.01756 -389.01756 0.0066956102 0.012492956 0.0087253254 -0.0011314506 -389.01756 0 355600 -389.01756 -389.01756 0.0088709274 0.027112154 0.0063407382 -0.0068401103 -389.01756 0 355700 -389.01756 -389.01756 7.8691812e-05 -0.00024928292 5.8977407e-05 0.00042638095 -389.01756 0 355800 -389.01756 -389.01756 1.6228321e-06 4.5989926e-06 2.6321084e-06 -2.3626046e-06 -389.01756 0 355900 -389.01756 -389.01756 7.9249052e-08 7.5928915e-08 5.621018e-08 1.0560806e-07 -389.01756 0 355976 -389.01756 -389.01756 -3.7439103e-10 3.0498965e-10 2.0412252e-09 -3.4693879e-09 -389.01756 0 Loop time of 0.557928 on 1 procs for 854 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015500749 -389.017558293 -389.017558293 Force two-norm initial, final = 0.551655 5.80932e-12 Force max component initial, final = 0.518665 4.12108e-12 Final line search alpha, max atom move = 1 4.12108e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45817 | 0.45817 | 0.45817 | 0.0 | 82.12 Neigh | 0.021428 | 0.021428 | 0.021428 | 0.0 | 3.84 Comm | 0.019219 | 0.019219 | 0.019219 | 0.0 | 3.44 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.03 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.14 Other | | 0.05817 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355976 -388.97445 -388.97445 184.80009 97.332475 59.161605 397.90618 -388.97445 0 356000 -388.97594 -388.97594 -1.6326527 0.97251997 -1.7010536 -4.1694244 -388.97594 0 356100 -388.9761 -388.9761 1.3490272 1.3992424 1.3474781 1.3003612 -388.9761 0 356200 -388.9761 -388.9761 -0.79638217 -0.20371228 -0.88790111 -1.2975331 -388.9761 0 356300 -388.9761 -388.9761 -0.82631159 -0.83278187 -0.096732104 -1.5494208 -388.9761 0 356400 -388.9761 -388.9761 -0.023331996 -0.10472889 -0.067239647 0.10197255 -388.9761 0 356500 -388.9761 -388.9761 -9.5646062e-05 0.00074527884 0.0023017167 -0.0033339338 -388.9761 0 356600 -388.9761 -388.9761 0.0010260399 0.0008355154 0.00033839683 0.0019042076 -388.9761 0 356700 -388.9761 -388.9761 1.5221253e-06 0.00011288234 -0.00011559485 7.2788859e-06 -388.9761 0 356761 -388.9761 -388.9761 -2.8982603e-06 -2.7062998e-06 -2.9713992e-06 -3.0170818e-06 -388.9761 0 Loop time of 0.489746 on 1 procs for 785 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.974450042 -388.976101667 -388.976101667 Force two-norm initial, final = 0.507182 6.09046e-09 Force max component initial, final = 0.47284 3.58499e-09 Final line search alpha, max atom move = 1 3.58499e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40139 | 0.40139 | 0.40139 | 0.0 | 81.96 Neigh | 0.021247 | 0.021247 | 0.021247 | 0.0 | 4.34 Comm | 0.016779 | 0.016779 | 0.016779 | 0.0 | 3.43 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.03 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.13 Other | | 0.04957 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356761 -388.94667 -388.94667 130.73936 70.268973 22.46332 299.48578 -388.94667 0 356800 -388.94747 -388.94747 -7.3584771 -7.8732371 -6.4220141 -7.7801802 -388.94747 0 356900 -388.94753 -388.94753 -1.760364 0.25005542 -2.662737 -2.8684105 -388.94753 0 357000 -388.94754 -388.94754 -0.56806476 -0.86659696 -0.34286365 -0.49473366 -388.94754 0 357100 -388.94754 -388.94754 0.063434065 -0.086731576 0.17324698 0.10378679 -388.94754 0 357200 -388.94754 -388.94754 -0.01377508 -0.0062069322 -0.0076237403 -0.027494566 -388.94754 0 357300 -388.94754 -388.94754 9.7419715e-06 1.6414492e-05 8.1963133e-06 4.6151094e-06 -388.94754 0 357400 -388.94754 -388.94754 1.4811558e-08 -5.5014642e-07 1.9124878e-07 4.0333232e-07 -388.94754 0 357500 -388.94754 -388.94754 4.5497939e-09 3.0726703e-08 9.5369677e-09 -2.6614289e-08 -388.94754 0 357576 -388.94754 -388.94754 -8.1382308e-09 -8.0264793e-09 -7.0748979e-09 -9.313315e-09 -388.94754 0 Loop time of 0.49537 on 1 procs for 815 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946666816 -388.947541582 -388.947541582 Force two-norm initial, final = 0.376119 1.69061e-11 Force max component initial, final = 0.355994 1.10697e-11 Final line search alpha, max atom move = 1 1.10697e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40754 | 0.40754 | 0.40754 | 0.0 | 82.27 Neigh | 0.019016 | 0.019016 | 0.019016 | 0.0 | 3.84 Comm | 0.017092 | 0.017092 | 0.017092 | 0.0 | 3.45 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.14 Other | | 0.05089 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357576 -388.93064 -388.93064 92.482051 62.651688 6.6631949 208.13127 -388.93064 0 357600 -388.93094 -388.93094 8.1861675 7.4872381 7.0513433 10.019921 -388.93094 0 357700 -388.93101 -388.93101 4.2788113 2.5269883 6.4257259 3.8837197 -388.93101 0 357800 -388.93101 -388.93101 0.24729893 -1.1287911 0.91512977 0.95555815 -388.93101 0 357900 -388.93101 -388.93101 0.12528353 0.076795549 0.20940706 0.089647977 -388.93101 0 358000 -388.93101 -388.93101 0.02659429 0.032303688 0.021781913 0.02569727 -388.93101 0 358100 -388.93101 -388.93101 0.00014830874 0.00012774106 0.00018389055 0.0001332946 -388.93101 0 358200 -388.93101 -388.93101 4.3044035e-06 2.9516255e-06 5.6263311e-06 4.335254e-06 -388.93101 0 358266 -388.93101 -388.93101 8.3393624e-09 -4.9857838e-08 6.783455e-08 7.0413748e-09 -388.93101 0 Loop time of 0.434947 on 1 procs for 690 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.930637925 -388.931012435 -388.931012435 Force two-norm initial, final = 0.262954 1.01323e-10 Force max component initial, final = 0.247458 8.06747e-11 Final line search alpha, max atom move = 1 8.06747e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35753 | 0.35753 | 0.35753 | 0.0 | 82.20 Neigh | 0.016522 | 0.016522 | 0.016522 | 0.0 | 3.80 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 3.39 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.14 Other | | 0.04538 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358266 -388.92717 -388.92717 45.456263 11.645412 -0.62701626 125.35039 -388.92717 0 358300 -388.92726 -388.92726 3.7772303 1.569857 5.4228431 4.3389906 -388.92726 0 358400 -388.92727 -388.92727 -0.010940452 -0.018331772 -0.0094032995 -0.0050862856 -388.92727 0 358500 -388.92727 -388.92727 -0.0026807853 0.0061606025 0.00055529013 -0.014758248 -388.92727 0 358600 -388.92727 -388.92727 9.9081156e-06 -8.1950364e-05 -0.00018306933 0.00029474404 -388.92727 0 358700 -388.92727 -388.92727 -8.4085771e-09 -4.1775537e-09 -2.3636904e-08 2.5887265e-09 -388.92727 0 358757 -388.92727 -388.92727 1.1229067e-08 2.0267947e-08 1.0691498e-09 1.2350104e-08 -388.92727 0 Loop time of 0.299659 on 1 procs for 491 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.9271729 -388.927271838 -388.927271838 Force two-norm initial, final = 0.150577 3.58588e-11 Force max component initial, final = 0.14906 2.41038e-11 Final line search alpha, max atom move = 1 2.41038e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24938 | 0.24938 | 0.24938 | 0.0 | 83.22 Neigh | 0.0087399 | 0.0087399 | 0.0087399 | 0.0 | 2.92 Comm | 0.010109 | 0.010109 | 0.010109 | 0.0 | 3.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.13 Other | | 0.03094 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 358757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358757 -388.93597 -388.93597 -4.4800966 -47.079794 -7.7697116 41.409215 -388.93597 0 358800 -388.93602 -388.93602 -2.0508906 -6.0605793 4.1559368 -4.2480293 -388.93602 0 358900 -388.93602 -388.93602 0.22016534 1.5171208 -0.51491156 -0.3417132 -388.93602 0 359000 -388.93602 -388.93602 0.10378933 -0.40043268 0.41625598 0.29554468 -388.93602 0 359100 -388.93602 -388.93602 0.22222234 0.083541822 0.41848402 0.16464118 -388.93602 0 359200 -388.93602 -388.93602 0.011743187 0.011223158 0.01486715 0.0091392534 -388.93602 0 359287 -388.93602 -388.93602 -4.9123859e-05 6.9853831e-05 0.00011142798 -0.00032865339 -388.93602 0 Loop time of 0.330204 on 1 procs for 530 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.935970659 -388.936024291 -388.936024291 Force two-norm initial, final = 0.0798526 4.25413e-07 Force max component initial, final = 0.0559895 3.90815e-07 Final line search alpha, max atom move = 1 3.90815e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27968 | 0.27968 | 0.27968 | 0.0 | 84.70 Neigh | 0.0033786 | 0.0033786 | 0.0033786 | 0.0 | 1.02 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 3.30 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.16 Other | | 0.03563 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359287 -388.95561 -388.95561 -37.515905 -56.77662 -18.307169 -37.463926 -388.95561 0 359300 -388.95582 -388.95582 -4.507662 -7.8540138 -0.55630972 -5.1126625 -388.95582 0 359400 -388.95582 -388.95582 -0.74209768 0.540476 -1.0185395 -1.7482296 -388.95582 0 359500 -388.95582 -388.95582 -0.45983257 -0.10119654 -0.63916668 -0.63913448 -388.95582 0 359600 -388.95582 -388.95582 -0.34657694 -0.14590618 -0.60241809 -0.29140656 -388.95582 0 359700 -388.95582 -388.95582 -0.00067205024 -0.0007424544 -0.0037331843 0.002459488 -388.95582 0 359800 -388.95582 -388.95582 -6.3773534e-05 -3.7612257e-05 -8.9945722e-05 -6.3762622e-05 -388.95582 0 359900 -388.95582 -388.95582 -7.7480984e-09 3.9588613e-09 -2.3095681e-08 -4.1074754e-09 -388.95582 0 360000 -388.95582 -388.95582 -4.4766915e-09 1.1849619e-08 7.5536477e-10 -2.6035058e-08 -388.95582 0 360100 -388.95582 -388.95582 1.3666163e-09 7.2338261e-10 1.067414e-09 2.3090523e-09 -388.95582 0 360105 -388.95582 -388.95582 -2.9764579e-09 -2.4874866e-09 -3.4382133e-09 -3.0036737e-09 -388.95582 0 Loop time of 0.486605 on 1 procs for 818 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.955607273 -388.955824865 -388.955824865 Force two-norm initial, final = 0.101447 6.30093e-12 Force max component initial, final = 0.0675212 4.08851e-12 Final line search alpha, max atom move = 1 4.08851e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41661 | 0.41661 | 0.41661 | 0.0 | 85.62 Neigh | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.13 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 3.27 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.14 Other | | 0.0526 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 360105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360105 -388.98616 -388.98616 -76.729997 -78.668933 -36.208724 -115.31233 -388.98616 0 360200 -388.98673 -388.98673 2.992835 1.0516204 6.5314719 1.3954127 -388.98673 0 360300 -388.98673 -388.98673 0.39403103 0.010327748 0.56890889 0.60285645 -388.98673 0 360400 -388.98673 -388.98673 0.35011612 -0.069859959 0.55955346 0.56065487 -388.98673 0 360500 -388.98673 -388.98673 0.0099483329 0.035446988 -0.017626478 0.012024489 -388.98673 0 360600 -388.98673 -388.98673 2.2393605e-05 0.00027683566 -3.418921e-06 -0.00020623593 -388.98673 0 360700 -388.98673 -388.98673 1.2359374e-06 -1.1163813e-05 1.6317467e-05 -1.4458416e-06 -388.98673 0 360800 -388.98673 -388.98673 3.8426847e-07 3.7393326e-07 7.0406581e-07 7.4806347e-08 -388.98673 0 360900 -388.98673 -388.98673 4.4034967e-09 -6.3830722e-09 9.2341037e-09 1.0359459e-08 -388.98673 0 360934 -388.98673 -388.98673 5.0649643e-09 8.0963564e-09 1.4829265e-09 5.61561e-09 -388.98673 0 Loop time of 0.514186 on 1 procs for 829 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986159359 -388.986733758 -388.986733758 Force two-norm initial, final = 0.192078 1.28194e-11 Force max component initial, final = 0.137125 9.62764e-12 Final line search alpha, max atom move = 1 9.62764e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42843 | 0.42843 | 0.42843 | 0.0 | 83.32 Neigh | 0.014935 | 0.014935 | 0.014935 | 0.0 | 2.90 Comm | 0.017112 | 0.017112 | 0.017112 | 0.0 | 3.33 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.13 Other | | 0.05289 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 360934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360934 -389.02873 -389.02873 -93.955359 -55.161873 -56.000471 -170.70373 -389.02873 0 361000 -389.02963 -389.02963 -7.8017053 -5.1424794 -6.2478759 -12.014761 -389.02963 0 361100 -389.02964 -389.02964 -0.14325978 -0.1695019 0.34606453 -0.60634196 -389.02964 0 361200 -389.02964 -389.02964 0.086402578 0.068876851 0.28056425 -0.090233368 -389.02964 0 361300 -389.02964 -389.02964 0.037815287 0.044503293 0.033538767 0.035403802 -389.02964 0 361400 -389.02964 -389.02964 0.0011397902 0.001686461 -3.60973e-05 0.0017690069 -389.02964 0 361500 -389.02964 -389.02964 0.0013143071 0.00070735066 0.0010078049 0.0022277656 -389.02964 0 361600 -389.02964 -389.02964 1.0224505e-05 1.4659263e-05 -4.6636783e-05 6.2651035e-05 -389.02964 0 361700 -389.02964 -389.02964 2.4985637e-06 2.4631942e-06 2.6223982e-06 2.4100986e-06 -389.02964 0 361759 -389.02964 -389.02964 -9.0561596e-10 8.6935519e-10 2.5822446e-10 -3.8444275e-09 -389.02964 0 Loop time of 0.509038 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028725344 -389.029641802 -389.029641802 Force two-norm initial, final = 0.247559 7.04925e-12 Force max component initial, final = 0.202967 4.57086e-12 Final line search alpha, max atom move = 1 4.57086e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42497 | 0.42497 | 0.42497 | 0.0 | 83.49 Neigh | 0.01495 | 0.01495 | 0.01495 | 0.0 | 2.94 Comm | 0.01683 | 0.01683 | 0.01683 | 0.0 | 3.31 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.14 Other | | 0.05144 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361759 -389.0814 -389.0814 -139.07051 -73.591005 -82.331361 -261.28917 -389.0814 0 361800 -389.08285 -389.08285 -6.4413105 -4.619063 -12.866681 -1.8381878 -389.08285 0 361900 -389.08291 -389.08291 -7.3255746 -16.04446 3.0070358 -8.9392995 -389.08291 0 362000 -389.08292 -389.08292 -0.99366516 -0.50949547 -2.8348859 0.36338588 -389.08292 0 362100 -389.08293 -389.08293 -0.95106419 0.48244679 -2.1819185 -1.1537209 -389.08293 0 362200 -389.08293 -389.08293 -0.079639172 -0.28781551 -0.248336 0.29723399 -389.08293 0 362300 -389.08293 -389.08293 -0.010450927 -0.0099852638 -0.0097508821 -0.011616636 -389.08293 0 362386 -389.08293 -389.08293 -0.002036514 -0.0059959431 0.00086757274 -0.0009811717 -389.08293 0 Loop time of 0.420031 on 1 procs for 627 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081399708 -389.082927052 -389.082927052 Force two-norm initial, final = 0.361759 1.74227e-05 Force max component initial, final = 0.31062 7.12649e-06 Final line search alpha, max atom move = 1 7.12649e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3321 | 0.3321 | 0.3321 | 0.0 | 79.07 Neigh | 0.030555 | 0.030555 | 0.030555 | 0.0 | 7.27 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 3.51 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.13 Other | | 0.042 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362386 -389.14186 -389.14186 -195.89742 -104.20289 -90.676323 -392.81304 -389.14186 0 362400 -389.14392 -389.14392 -24.948134 -66.106175 -61.867496 53.129267 -389.14392 0 362500 -389.14434 -389.14434 -1.9183167 -2.1802551 -1.7309172 -1.8437778 -389.14434 0 362600 -389.14434 -389.14434 -0.30976507 -0.350533 -0.28376728 -0.29499492 -389.14434 0 362693 -389.14434 -389.14434 -0.0027763621 -0.0027037421 -0.0025079848 -0.0031173593 -389.14434 0 Loop time of 0.221105 on 1 procs for 307 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141859481 -389.144337226 -389.144337226 Force two-norm initial, final = 0.518641 5.85093e-06 Force max component initial, final = 0.46686 3.70515e-06 Final line search alpha, max atom move = 1 3.70515e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16049 | 0.16049 | 0.16049 | 0.0 | 72.58 Neigh | 0.031685 | 0.031685 | 0.031685 | 0.0 | 14.33 Comm | 0.0085177 | 0.0085177 | 0.0085177 | 0.0 | 3.85 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.12 Other | | 0.0201 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 93 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362693 -389.2066 -389.2066 -204.32795 -94.027787 -71.287243 -447.66883 -389.2066 0 362700 -389.2086 -389.2086 -14.96027 -7.2659615 -6.3884928 -31.226355 -389.2086 0 362800 -389.20942 -389.20942 -13.067751 -14.41062 -9.9531651 -14.839467 -389.20942 0 362900 -389.20945 -389.20945 -6.4765815 -2.7809888 -11.419931 -5.2288243 -389.20945 0 363000 -389.20947 -389.20947 -4.7814731 -2.6996735 -4.5427002 -7.1020456 -389.20947 0 363100 -389.2095 -389.2095 -1.6266442 -1.9832477 -2.7177789 -0.17890603 -389.2095 0 363200 -389.2095 -389.2095 0.00308365 0.0033000158 0.0082012663 -0.0022503322 -389.2095 0 363300 -389.2095 -389.2095 1.4895141e-05 1.308135e-05 -2.3114093e-05 5.4718167e-05 -389.2095 0 363400 -389.2095 -389.2095 -1.1063821e-06 -1.1242804e-06 -1.1062522e-06 -1.0886135e-06 -389.2095 0 363500 -389.2095 -389.2095 5.7165396e-08 4.3227249e-08 5.9508919e-08 6.8760018e-08 -389.2095 0 363600 -389.2095 -389.2095 2.2415652e-09 2.5017518e-09 5.6682161e-11 4.1662615e-09 -389.2095 0 363607 -389.2095 -389.2095 -2.5114914e-09 -2.4214886e-09 -1.8076012e-09 -3.3053844e-09 -389.2095 0 Loop time of 0.592682 on 1 procs for 914 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.206598777 -389.209497201 -389.209497201 Force two-norm initial, final = 0.574374 5.6194e-12 Force max component initial, final = 0.531876 3.92761e-12 Final line search alpha, max atom move = 1 3.92761e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46846 | 0.46846 | 0.46846 | 0.0 | 79.04 Neigh | 0.044786 | 0.044786 | 0.044786 | 0.0 | 7.56 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 3.54 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.12 Other | | 0.05757 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363607 -389.2684 -389.2684 -206.54592 -104.63039 -43.298711 -471.70864 -389.2684 0 363700 -389.27144 -389.27144 -2.9055676 -6.4222522 0.60233024 -2.8967809 -389.27144 0 363800 -389.27146 -389.27146 0.60939901 -0.1021431 1.0186674 0.91167272 -389.27146 0 363900 -389.27146 -389.27146 0.30218112 0.32593452 0.10503083 0.47557801 -389.27146 0 364000 -389.27146 -389.27146 0.19088034 0.20069119 0.18851087 0.18343895 -389.27146 0 364100 -389.27146 -389.27146 -0.02882806 -0.038645711 -0.021818884 -0.026019584 -389.27146 0 364200 -389.27146 -389.27146 -0.019890314 -0.016085216 -0.017551203 -0.026034522 -389.27146 0 364300 -389.27146 -389.27146 0.026084865 0.012030507 0.022937856 0.043286232 -389.27146 0 364400 -389.27146 -389.27146 -6.2574618e-06 -2.3335037e-05 8.932089e-06 -4.3694372e-06 -389.27146 0 364500 -389.27146 -389.27146 -3.1459903e-09 -2.4233371e-08 -2.8607586e-08 4.3402986e-08 -389.27146 0 364562 -389.27146 -389.27146 1.5348251e-08 5.7793006e-09 1.5684784e-08 2.4580669e-08 -389.27146 0 Loop time of 0.607731 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268399776 -389.271455979 -389.271455979 Force two-norm initial, final = 0.599593 3.53881e-11 Force max component initial, final = 0.560246 2.91994e-11 Final line search alpha, max atom move = 1 2.91994e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49929 | 0.49929 | 0.49929 | 0.0 | 82.16 Neigh | 0.022474 | 0.022474 | 0.022474 | 0.0 | 3.70 Comm | 0.020882 | 0.020882 | 0.020882 | 0.0 | 3.44 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.14 Other | | 0.06411 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364562 -389.32052 -389.32052 -188.37089 -95.319314 -14.115603 -455.67775 -389.32052 0 364600 -389.32311 -389.32311 48.549819 26.935392 -0.40509535 119.11916 -389.32311 0 364700 -389.32332 -389.32332 1.8495673 2.7532389 2.5203439 0.27511912 -389.32332 0 364800 -389.32332 -389.32332 0.29779221 -0.032858046 1.0445548 -0.11832017 -389.32332 0 364900 -389.32332 -389.32332 0.1729607 -0.054896083 0.43450099 0.13927718 -389.32332 0 365000 -389.32332 -389.32332 -0.029707301 -0.064021813 -0.043726417 0.018626327 -389.32332 0 365073 -389.32332 -389.32332 -0.00047212639 -0.00030237446 -0.00035871685 -0.00075528785 -389.32332 0 Loop time of 0.356139 on 1 procs for 511 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320516969 -389.323320901 -389.323320901 Force two-norm initial, final = 0.573378 2.14383e-06 Force max component initial, final = 0.54102 8.96941e-07 Final line search alpha, max atom move = 1 8.96941e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27809 | 0.27809 | 0.27809 | 0.0 | 78.08 Neigh | 0.029473 | 0.029473 | 0.029473 | 0.0 | 8.28 Comm | 0.012878 | 0.012878 | 0.012878 | 0.0 | 3.62 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.12 Other | | 0.03518 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 81 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365073 -389.35709 -389.35709 -176.08312 -103.51147 5.1616156 -429.8995 -389.35709 0 365100 -389.35914 -389.35914 14.819047 10.833321 4.2157693 29.40805 -389.35914 0 365200 -389.35935 -389.35935 -1.6748054 -2.9721289 -1.3565262 -0.69576102 -389.35935 0 365300 -389.35935 -389.35935 -0.69890894 -1.4498163 -0.14048437 -0.50642611 -389.35935 0 365400 -389.35935 -389.35935 -0.5531091 -0.38504573 -0.38842745 -0.88585412 -389.35935 0 365500 -389.35935 -389.35935 0.027671368 0.021217278 -0.016390763 0.078187589 -389.35935 0 365600 -389.35935 -389.35935 0.00043506072 0.00049505079 0.00091263939 -0.00010250801 -389.35935 0 365700 -389.35935 -389.35935 2.1518729e-06 -2.1467271e-06 -1.8538046e-06 1.045615e-05 -389.35935 0 365800 -389.35935 -389.35935 -6.5597359e-08 2.9972772e-06 -1.3939211e-07 -3.0546772e-06 -389.35935 0 365900 -389.35935 -389.35935 -1.9215577e-09 -4.1430667e-09 5.2074828e-09 -6.8290893e-09 -389.35935 0 365957 -389.35935 -389.35935 1.5187551e-10 -2.5732772e-09 -1.4143617e-09 4.4432654e-09 -389.35935 0 Loop time of 0.550105 on 1 procs for 884 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357094711 -389.359354385 -389.359354385 Force two-norm initial, final = 0.540512 1.19214e-11 Force max component initial, final = 0.510243 5.27484e-12 Final line search alpha, max atom move = 1 5.27484e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45362 | 0.45362 | 0.45362 | 0.0 | 82.46 Neigh | 0.020705 | 0.020705 | 0.020705 | 0.0 | 3.76 Comm | 0.018653 | 0.018653 | 0.018653 | 0.0 | 3.39 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.14 Other | | 0.05618 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365957 -389.36945 -389.36945 -70.302995 -60.587111 20.601384 -170.92326 -389.36945 0 366000 -389.36965 -389.36965 11.51583 13.744875 13.685627 7.1169862 -389.36965 0 366100 -389.36966 -389.36966 -0.13774678 -0.14246043 -0.14035862 -0.13042128 -389.36966 0 366200 -389.36966 -389.36966 -0.0015008691 0.0076527989 0.00091788754 -0.013073294 -389.36966 0 366269 -389.36966 -389.36966 -0.00025397972 0.00011751993 -0.00014748659 -0.00073197251 -389.36966 0 Loop time of 0.203307 on 1 procs for 312 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36944773 -389.369662877 -389.369662877 Force two-norm initial, final = 0.219029 9.23297e-07 Force max component initial, final = 0.202804 8.68579e-07 Final line search alpha, max atom move = 1 8.68579e-07 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16052 | 0.16052 | 0.16052 | 0.0 | 78.96 Neigh | 0.015722 | 0.015722 | 0.015722 | 0.0 | 7.73 Comm | 0.0071909 | 0.0071909 | 0.0071909 | 0.0 | 3.54 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.13 Other | | 0.01956 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366269 -389.34397 -389.34397 95.234902 27.688858 59.304718 198.71113 -389.34397 0 366300 -389.34482 -389.34482 8.9934546 9.3928251 7.0720375 10.515501 -389.34482 0 366400 -389.34485 -389.34485 0.19352503 0.42905651 0.17043126 -0.018912663 -389.34485 0 366500 -389.34485 -389.34485 -0.062120112 -0.24617567 -0.05013122 0.10994655 -389.34485 0 366600 -389.34485 -389.34485 -0.00072754285 -0.00044351195 -0.00070175968 -0.0010373569 -389.34485 0 366700 -389.34485 -389.34485 7.3067e-05 0.00013566053 1.2776446e-05 7.0764021e-05 -389.34485 0 366800 -389.34485 -389.34485 3.9360948e-08 2.0117897e-08 5.0171017e-08 4.7793929e-08 -389.34485 0 366900 -389.34485 -389.34485 -3.5376561e-09 -1.6527048e-09 -7.3600512e-09 -1.6002122e-09 -389.34485 0 366925 -389.34485 -389.34485 1.7790315e-09 -6.738082e-10 1.9819364e-09 4.0289662e-09 -389.34485 0 Loop time of 0.413639 on 1 procs for 656 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343965262 -389.344854511 -389.344854511 Force two-norm initial, final = 0.271294 5.96431e-12 Force max component initial, final = 0.23575 4.77971e-12 Final line search alpha, max atom move = 1 4.77971e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34267 | 0.34267 | 0.34267 | 0.0 | 82.84 Neigh | 0.014655 | 0.014655 | 0.014655 | 0.0 | 3.54 Comm | 0.013796 | 0.013796 | 0.013796 | 0.0 | 3.34 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.13 Other | | 0.04185 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366925 -389.28518 -389.28518 234.19219 130.92535 96.166635 475.48458 -389.28518 0 367000 -389.2887 -389.2887 0.66073048 1.6465572 0.098867133 0.23676709 -389.2887 0 367100 -389.28872 -389.28872 1.1342092 -0.23873842 1.2211942 2.4201719 -389.28872 0 367200 -389.28872 -389.28872 0.39844766 -0.010662444 0.86111872 0.3448867 -389.28872 0 367300 -389.28872 -389.28872 -0.0094029853 0.016055621 -0.10105464 0.056790059 -389.28872 0 367400 -389.28872 -389.28872 -0.13071016 -0.13103247 -0.081242485 -0.17985553 -389.28872 0 367500 -389.28872 -389.28872 0.045070047 0.051139699 0.0089558117 0.075114629 -389.28872 0 367600 -389.28872 -389.28872 -0.014392784 -0.0036841525 -0.0051073541 -0.034386847 -389.28872 0 367644 -389.28872 -389.28872 -1.2265621e-05 -0.00025747381 -0.0016678188 0.0018884958 -389.28872 0 Loop time of 0.47251 on 1 procs for 719 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285181737 -389.288720555 -389.288720555 Force two-norm initial, final = 0.635242 9.28181e-06 Force max component initial, final = 0.564188 2.24063e-06 Final line search alpha, max atom move = 1 2.24063e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38203 | 0.38203 | 0.38203 | 0.0 | 80.85 Neigh | 0.025195 | 0.025195 | 0.025195 | 0.0 | 5.33 Comm | 0.016139 | 0.016139 | 0.016139 | 0.0 | 3.42 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.14 Other | | 0.04837 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367644 -389.2018 -389.2018 285.35823 167.98938 93.19492 594.8904 -389.2018 0 367700 -389.20689 -389.20689 37.910633 40.331054 27.85417 45.546676 -389.20689 0 367800 -389.20705 -389.20705 0.34268323 0.29196082 0.35497752 0.38111137 -389.20705 0 367900 -389.20705 -389.20705 0.45999743 -0.099872078 1.1673375 0.31252689 -389.20705 0 368000 -389.20705 -389.20705 0.085004841 0.26584082 -0.0015918113 -0.0092344865 -389.20705 0 368100 -389.20705 -389.20705 0.00031978697 0.0033276482 -0.00026717491 -0.0021011124 -389.20705 0 368200 -389.20705 -389.20705 0.00023198745 0.00048368277 -0.00010185899 0.00031413856 -389.20705 0 368300 -389.20705 -389.20705 1.8677873e-06 -1.0712494e-06 1.4021582e-06 5.2724531e-06 -389.20705 0 368305 -389.20705 -389.20705 -2.5179829e-07 2.9789662e-06 -2.9722082e-07 -3.4371402e-06 -389.20705 0 Loop time of 0.429521 on 1 procs for 661 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20180093 -389.207052189 -389.207052189 Force two-norm initial, final = 0.789181 6.23634e-09 Force max component initial, final = 0.706083 4.07922e-09 Final line search alpha, max atom move = 1 4.07922e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34273 | 0.34273 | 0.34273 | 0.0 | 79.79 Neigh | 0.028476 | 0.028476 | 0.028476 | 0.0 | 6.63 Comm | 0.014881 | 0.014881 | 0.014881 | 0.0 | 3.46 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.13 Other | | 0.04277 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368305 -389.10209 -389.10209 310.86496 154.84436 88.325261 689.42526 -389.10209 0 368400 -389.10864 -389.10864 3.4354738 2.4752625 6.4364331 1.3947258 -389.10864 0 368500 -389.10866 -389.10866 -0.41337406 -0.29773569 -0.72759153 -0.21479497 -389.10866 0 368600 -389.10866 -389.10866 -0.0087353017 0.026386999 0.023756033 -0.076348938 -389.10866 0 368700 -389.10866 -389.10866 0.021140649 0.02595657 0.018190159 0.019275217 -389.10866 0 368800 -389.10866 -389.10866 -2.0907747e-06 -2.3275918e-06 -1.7265002e-06 -2.2182322e-06 -389.10866 0 368900 -389.10866 -389.10866 -1.3718692e-08 -1.2964265e-08 -1.056717e-08 -1.7624642e-08 -389.10866 0 369000 -389.10866 -389.10866 8.5600508e-09 1.0696154e-08 9.6835901e-09 5.3004078e-09 -389.10866 0 369040 -389.10866 -389.10866 1.4448878e-08 2.6269315e-08 6.3410658e-09 1.0736252e-08 -389.10866 0 Loop time of 0.479681 on 1 procs for 735 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102089782 -389.108660411 -389.108660411 Force two-norm initial, final = 0.895092 3.49714e-11 Force max component initial, final = 0.818599 3.121e-11 Final line search alpha, max atom move = 1 3.121e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38976 | 0.38976 | 0.38976 | 0.0 | 81.25 Neigh | 0.02354 | 0.02354 | 0.02354 | 0.0 | 4.91 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 3.44 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.13 Other | | 0.04912 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369040 -388.996 -388.996 353.46295 180.87717 109.67527 769.83641 -388.996 0 369100 -389.00365 -389.00365 -22.833253 -33.755241 -60.344165 25.599648 -389.00365 0 369200 -389.00383 -389.00383 1.7152435 1.3959129 1.7772443 1.9725732 -389.00383 0 369300 -389.00383 -389.00383 -0.51265804 -0.4743482 -0.51845163 -0.54517428 -389.00383 0 369400 -389.00383 -389.00383 0.0079837439 -0.015714821 0.018359162 0.021306891 -389.00383 0 369500 -389.00383 -389.00383 -1.9339253e-05 4.6734016e-05 0.00029876855 -0.00040352032 -389.00383 0 369600 -389.00383 -389.00383 -1.9985963e-07 6.2612916e-08 2.5390386e-07 -9.1609568e-07 -389.00383 0 369700 -389.00383 -389.00383 -4.5191641e-08 -3.3804248e-08 -2.7238286e-08 -7.4532388e-08 -389.00383 0 369800 -389.00383 -389.00383 -1.9418637e-09 -2.5006347e-10 -6.8859622e-10 -4.8869315e-09 -389.00383 0 369835 -389.00383 -389.00383 1.0878346e-09 2.7602375e-10 9.0234536e-09 -6.0359735e-09 -389.00383 0 Loop time of 0.504875 on 1 procs for 795 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996001358 -389.003829496 -389.003829496 Force two-norm initial, final = 0.997222 1.30857e-11 Force max component initial, final = 0.914489 1.0725e-11 Final line search alpha, max atom move = 1 1.0725e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40961 | 0.40961 | 0.40961 | 0.0 | 81.13 Neigh | 0.025439 | 0.025439 | 0.025439 | 0.0 | 5.04 Comm | 0.017657 | 0.017657 | 0.017657 | 0.0 | 3.50 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.14 Other | | 0.05135 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369835 -388.89373 -388.89373 392.34234 243.95295 122.85352 810.22057 -388.89373 0 369900 -388.90208 -388.90208 28.464308 30.85236 33.144887 21.395676 -388.90208 0 370000 -388.90227 -388.90227 -0.88689578 -2.5398461 0.024837437 -0.14567863 -388.90227 0 370100 -388.90227 -388.90227 -0.69466589 0.23428089 -0.37193701 -1.9463415 -388.90227 0 370200 -388.90227 -388.90227 0.3210537 0.38482897 0.40702526 0.17130688 -388.90227 0 370300 -388.90227 -388.90227 0.47035111 0.51638428 0.29912276 0.5955463 -388.90227 0 370400 -388.90227 -388.90227 0.084865626 0.26626588 -0.041076174 0.029407176 -388.90227 0 370500 -388.90227 -388.90227 0.11883902 0.32621487 0.14785393 -0.11755174 -388.90227 0 370600 -388.90227 -388.90227 -0.053001947 -0.058707652 -0.029895052 -0.070403136 -388.90227 0 370649 -388.90227 -388.90227 -0.002931855 -0.0033692892 0.002039933 -0.0074662087 -388.90227 0 Loop time of 0.513675 on 1 procs for 814 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893732168 -388.902268436 -388.902268436 Force two-norm initial, final = 1.06212 1.09526e-05 Force max component initial, final = 0.963001 8.87358e-06 Final line search alpha, max atom move = 1 8.87358e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4169 | 0.4169 | 0.4169 | 0.0 | 81.16 Neigh | 0.026478 | 0.026478 | 0.026478 | 0.0 | 5.15 Comm | 0.017777 | 0.017777 | 0.017777 | 0.0 | 3.46 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.13 Other | | 0.05173 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370649 -388.80234 -388.80234 392.10364 265.74482 123.96292 786.60317 -388.80234 0 370700 -388.81012 -388.81012 -13.514302 -37.594142 7.9523529 -10.901117 -388.81012 0 370800 -388.8106 -388.8106 0.98102549 2.9383448 0.26991506 -0.26518335 -388.8106 0 370900 -388.8106 -388.8106 0.4925941 0.50403818 0.32978482 0.64395928 -388.8106 0 371000 -388.8106 -388.8106 0.6088386 0.81002842 0.51285041 0.50363696 -388.8106 0 371100 -388.8106 -388.8106 -0.003873005 -0.0073012582 0.055227054 -0.059544811 -388.8106 0 371200 -388.8106 -388.8106 0.0084264588 0.019855597 0.0027126931 0.0027110869 -388.8106 0 371300 -388.8106 -388.8106 2.5705151e-05 -4.2988651e-05 5.9518664e-05 6.058544e-05 -388.8106 0 371400 -388.8106 -388.8106 7.9006638e-06 8.4265399e-06 7.6574749e-06 7.6179767e-06 -388.8106 0 371451 -388.8106 -388.8106 1.8119488e-08 8.986077e-09 2.9858936e-08 1.551345e-08 -388.8106 0 Loop time of 0.53345 on 1 procs for 802 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.80233698 -388.810602108 -388.810602108 Force two-norm initial, final = 1.03909 4.57775e-11 Force max component initial, final = 0.935546 3.55408e-11 Final line search alpha, max atom move = 1 3.55408e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43207 | 0.43207 | 0.43207 | 0.0 | 80.99 Neigh | 0.027031 | 0.027031 | 0.027031 | 0.0 | 5.07 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 3.46 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.13 Other | | 0.05504 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371451 -388.72562 -388.72562 371.26733 275.05561 112.47042 726.27596 -388.72562 0 371500 -388.733 -388.733 -52.791569 -70.543763 -50.163321 -37.667621 -388.733 0 371600 -388.73323 -388.73323 3.1791719 0.21791944 7.5148773 1.8047191 -388.73323 0 371700 -388.73323 -388.73323 0.61568378 0.70124733 -0.21490365 1.3607077 -388.73323 0 371800 -388.73323 -388.73323 1.2025183 -0.19039885 1.9529715 1.8449821 -388.73323 0 371900 -388.73323 -388.73323 0.085011022 0.34454069 -0.026056317 -0.063451305 -388.73323 0 372000 -388.73323 -388.73323 0.006243847 0.0069045367 0.0062639029 0.0055631013 -388.73323 0 372100 -388.73323 -388.73323 0.0064667429 0.002926919 0.0079054055 0.0085679042 -388.73323 0 372200 -388.73323 -388.73323 -2.9510218e-09 1.2237015e-06 -3.6596671e-07 -8.6658784e-07 -388.73323 0 372300 -388.73323 -388.73323 1.6408573e-07 8.2780871e-08 3.8233911e-07 2.7137219e-08 -388.73323 0 372400 -388.73323 -388.73323 3.7038644e-10 2.8078716e-09 5.7222778e-10 -2.2689401e-09 -388.73323 0 372406 -388.73323 -388.73323 9.7040649e-10 -6.22387e-10 2.1863993e-09 1.3472072e-09 -388.73323 0 Loop time of 0.61437 on 1 procs for 955 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.725617209 -388.733234761 -388.733234761 Force two-norm initial, final = 0.968781 3.7445e-12 Force max component initial, final = 0.864404 2.60448e-12 Final line search alpha, max atom move = 1 2.60448e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50108 | 0.50108 | 0.50108 | 0.0 | 81.56 Neigh | 0.028723 | 0.028723 | 0.028723 | 0.0 | 4.68 Comm | 0.021115 | 0.021115 | 0.021115 | 0.0 | 3.44 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.14 Other | | 0.06243 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 85 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372406 -388.66608 -388.66608 311.35674 244.86777 79.616798 609.58564 -388.66608 0 372500 -388.67204 -388.67204 10.934181 7.6543466 14.085785 11.062412 -388.67204 0 372600 -388.67208 -388.67208 -1.7053121 -1.401041 -2.3601632 -1.3547321 -388.67208 0 372700 -388.67208 -388.67208 -0.072279046 -0.051095152 -0.10210407 -0.063637916 -388.67208 0 372800 -388.67208 -388.67208 -0.019693953 -0.12457177 0.15411645 -0.088626537 -388.67208 0 372900 -388.67208 -388.67208 0.00012659166 0.00017063655 -0.0006732886 0.00088242704 -388.67208 0 373000 -388.67208 -388.67208 -4.6433947e-05 -3.7567862e-05 -0.0001203993 1.8665323e-05 -388.67208 0 373100 -388.67208 -388.67208 6.5351378e-09 -2.3750461e-07 1.3142938e-07 1.2568064e-07 -388.67208 0 373186 -388.67208 -388.67208 6.557576e-09 1.8407778e-08 -4.591075e-08 4.71757e-08 -388.67208 0 Loop time of 0.510525 on 1 procs for 780 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666084084 -388.672080019 -388.672080019 Force two-norm initial, final = 0.816431 8.35672e-11 Force max component initial, final = 0.726047 5.61855e-11 Final line search alpha, max atom move = 1 5.61855e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41406 | 0.41406 | 0.41406 | 0.0 | 81.10 Neigh | 0.026386 | 0.026386 | 0.026386 | 0.0 | 5.17 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 3.44 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.14 Other | | 0.05172 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373186 -388.6231 -388.6231 259.64922 265.79653 40.920571 472.23056 -388.6231 0 373200 -388.62659 -388.62659 -62.954777 -155.45635 0.27327157 -33.681249 -388.62659 0 373300 -388.62773 -388.62773 1.5336964 1.8881983 1.3029131 1.4099779 -388.62773 0 373400 -388.62773 -388.62773 0.39582709 0.24393112 0.61265792 0.33089223 -388.62773 0 373500 -388.62773 -388.62773 0.2270143 0.22117227 0.29658322 0.16328741 -388.62773 0 373600 -388.62773 -388.62773 -0.56837922 -0.72911274 -0.48835786 -0.48766707 -388.62773 0 373700 -388.62773 -388.62773 -0.0091881856 -0.032204744 -0.11872262 0.12336281 -388.62773 0 373800 -388.62773 -388.62773 0.087663915 0.3782784 -0.23987112 0.12458446 -388.62773 0 373900 -388.62773 -388.62773 0.13771261 0.14389612 0.18117469 0.088067012 -388.62773 0 374000 -388.62774 -388.62774 0.03439252 0.03596797 0.05635582 0.010853771 -388.62774 0 374055 -388.62774 -388.62774 -0.0070703591 -0.0061195361 -0.0075197825 -0.0075717587 -388.62774 0 Loop time of 0.564451 on 1 procs for 869 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623104815 -388.627735047 -388.627735047 Force two-norm initial, final = 0.669203 1.47348e-05 Force max component initial, final = 0.562816 9.02374e-06 Final line search alpha, max atom move = 1 9.02374e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45559 | 0.45559 | 0.45559 | 0.0 | 80.71 Neigh | 0.030102 | 0.030102 | 0.030102 | 0.0 | 5.33 Comm | 0.019702 | 0.019702 | 0.019702 | 0.0 | 3.49 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.14 Other | | 0.05812 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374055 -388.59811 -388.59811 208.63873 254.24329 15.892056 355.78084 -388.59811 0 374100 -388.60128 -388.60128 4.0832101 4.6318934 6.4098474 1.2078894 -388.60128 0 374200 -388.60153 -388.60153 2.4556919 3.5301986 5.3000787 -1.4632017 -388.60153 0 374300 -388.6016 -388.6016 1.8947868 0.50234847 1.065209 4.116803 -388.6016 0 374400 -388.60162 -388.60162 0.42104075 0.54923877 0.060686662 0.65319683 -388.60162 0 374500 -388.60162 -388.60162 0.09006742 0.090832603 0.076273511 0.10309614 -388.60162 0 374531 -388.60162 -388.60162 -0.00054470455 -0.00078163836 -0.001043115 0.00019063971 -388.60162 0 Loop time of 0.337115 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598105111 -388.601623438 -388.601623438 Force two-norm initial, final = 0.535754 1.00772e-05 Force max component initial, final = 0.424306 2.06539e-06 Final line search alpha, max atom move = 1 2.06539e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25466 | 0.25466 | 0.25466 | 0.0 | 75.54 Neigh | 0.03773 | 0.03773 | 0.03773 | 0.0 | 11.19 Comm | 0.01261 | 0.01261 | 0.01261 | 0.0 | 3.74 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.14 Other | | 0.03159 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374531 -388.58836 -388.58836 130.91422 173.44911 2.6597789 216.63377 -388.58836 0 374600 -388.59017 -388.59017 3.6863324 -14.454509 11.843317 13.670189 -388.59017 0 374700 -388.59025 -388.59025 3.0045653 1.4672643 8.7497138 -1.2032821 -388.59025 0 374800 -388.59028 -388.59028 5.5110189 10.658647 4.4013551 1.4730548 -388.59028 0 374900 -388.59033 -388.59033 1.570722 -0.55058708 10.095263 -4.8325104 -388.59033 0 375000 -388.59038 -388.59038 0.32321015 1.1497278 -0.15073849 -0.029358884 -388.59038 0 375100 -388.59038 -388.59038 0.45974627 0.21356714 0.094099754 1.0715719 -388.59038 0 375200 -388.59038 -388.59038 0.13029999 -0.0025729961 0.29153509 0.10193786 -388.59038 0 375300 -388.59038 -388.59038 -0.047119074 -0.09434246 0.027688867 -0.074703627 -388.59038 0 375400 -388.59038 -388.59038 -0.00059501333 -0.00064149166 -0.00044182922 -0.00070171912 -388.59038 0 375500 -388.59038 -388.59038 -2.8155501e-05 -3.0464667e-05 -2.4286371e-05 -2.9715465e-05 -388.59038 0 375600 -388.59038 -388.59038 4.2575754e-07 2.6218339e-07 -1.7622171e-08 1.0327114e-06 -388.59038 0 375700 -388.59038 -388.59038 2.3132429e-08 3.9338855e-08 2.7735495e-09 2.7284882e-08 -388.59038 0 375761 -388.59038 -388.59038 6.260558e-09 6.053275e-09 6.8150557e-09 5.9133433e-09 -388.59038 0 Loop time of 0.835986 on 1 procs for 1230 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.588361095 -388.590376276 -388.590376276 Force two-norm initial, final = 0.337577 1.42057e-11 Force max component initial, final = 0.258536 8.14094e-12 Final line search alpha, max atom move = 1 8.14094e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65133 | 0.65133 | 0.65133 | 0.0 | 77.91 Neigh | 0.075469 | 0.075469 | 0.075469 | 0.0 | 9.03 Comm | 0.029624 | 0.029624 | 0.029624 | 0.0 | 3.54 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.03 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.12 Other | | 0.07832 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 Neighbor list builds = 218 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375761 -388.58829 -388.58829 50.343983 62.959775 -0.46255268 88.534726 -388.58829 0 375800 -388.58851 -388.58851 -15.12389 -31.698728 -2.6170009 -11.055941 -388.58851 0 375900 -388.58856 -388.58856 -3.2866152 -1.3754018 -2.7476039 -5.73684 -388.58856 0 376000 -388.58857 -388.58857 -2.440332 -0.52185611 -3.5680071 -3.2311328 -388.58857 0 376100 -388.58857 -388.58857 -2.9260353 -1.5318449 -2.0245736 -5.2216874 -388.58857 0 376200 -388.58858 -388.58858 1.2517545 1.5072693 0.70607598 1.5419181 -388.58858 0 376300 -388.58858 -388.58858 0.070305608 0.13272352 0.14505149 -0.066858188 -388.58858 0 376400 -388.58858 -388.58858 0.16005022 0.14949065 0.18318006 0.14747996 -388.58858 0 376500 -388.58858 -388.58858 0.037143944 -0.12440831 0.089129293 0.14671085 -388.58858 0 376600 -388.58858 -388.58858 -0.00099019913 -0.0012357566 -0.0012466069 -0.00048823391 -388.58858 0 376700 -388.58858 -388.58858 -2.7681128e-05 -6.2601376e-06 -3.1435768e-05 -4.5347479e-05 -388.58858 0 376800 -388.58858 -388.58858 8.4151004e-08 9.0606061e-07 -7.3421228e-08 -5.8018637e-07 -388.58858 0 376900 -388.58858 -388.58858 8.4482825e-09 3.1417567e-08 -6.8495248e-08 6.2422529e-08 -388.58858 0 377000 -388.58858 -388.58858 1.3016531e-08 5.4621172e-09 1.7762866e-08 1.5824608e-08 -388.58858 0 377100 -388.58858 -388.58858 -1.0202672e-08 -2.3422886e-08 3.7569452e-09 -1.0942074e-08 -388.58858 0 377200 -388.58858 -388.58858 -6.2654518e-09 -6.5315896e-09 -5.7171435e-09 -6.5476222e-09 -388.58858 0 377285 -388.58858 -388.58858 -8.1365606e-11 4.8336061e-11 -3.0256364e-10 1.0130764e-11 -388.58858 0 Loop time of 0.963857 on 1 procs for 1524 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.588285596 -388.588580894 -388.588580894 Force two-norm initial, final = 0.131563 9.55783e-13 Force max component initial, final = 0.105729 3.61456e-13 Final line search alpha, max atom move = 1 3.61456e-13 Iterations, force evaluations = 1524 3048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81134 | 0.81134 | 0.81134 | 0.0 | 84.18 Neigh | 0.018404 | 0.018404 | 0.018404 | 0.0 | 1.91 Comm | 0.031807 | 0.031807 | 0.031807 | 0.0 | 3.30 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.03 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.13 Other | | 0.1008 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14534 ave 14534 max 14534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14534 Ave neighs/atom = 125.293 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377285 -388.59237 -388.59237 -36.259417 -39.848449 -13.581486 -55.348316 -388.59237 0 377300 -388.59244 -388.59244 -26.671136 -28.071596 -30.345213 -21.5966 -388.59244 0 377400 -388.59253 -388.59253 -0.16706096 -0.094675135 -0.28427546 -0.12223229 -388.59253 0 377500 -388.59253 -388.59253 -1.6525107 -0.79694669 -2.448651 -1.7119344 -388.59253 0 377600 -388.59253 -388.59253 -0.25116977 -0.34247019 -0.11377313 -0.297266 -388.59253 0 377700 -388.59253 -388.59253 -0.022922896 -0.027840031 -0.012385172 -0.028543484 -388.59253 0 377762 -388.59253 -388.59253 -0.0027021809 -0.002794536 -0.0029916578 -0.0023203488 -388.59253 0 Loop time of 0.30355 on 1 procs for 477 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.592368055 -388.592533689 -388.592533689 Force two-norm initial, final = 0.0854258 5.63247e-06 Force max component initial, final = 0.0661148 3.57276e-06 Final line search alpha, max atom move = 1 3.57276e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24752 | 0.24752 | 0.24752 | 0.0 | 81.54 Neigh | 0.014589 | 0.014589 | 0.014589 | 0.0 | 4.81 Comm | 0.01044 | 0.01044 | 0.01044 | 0.0 | 3.44 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.13 Other | | 0.03052 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377762 -388.60316 -388.60316 -124.10894 -164.51877 -20.336167 -187.47187 -388.60316 0 377800 -388.6043 -388.6043 -43.88303 -63.496222 -22.496783 -45.656086 -388.6043 0 377900 -388.60469 -388.60469 3.7543821 2.3979111 7.4140649 1.4511703 -388.60469 0 378000 -388.6047 -388.6047 4.1085287 1.2091774 4.9936187 6.1227899 -388.6047 0 378100 -388.60471 -388.60471 2.3527729 2.1238884 4.1681979 0.76623247 -388.60471 0 378200 -388.60472 -388.60472 -0.29938037 -0.010118782 -0.25822807 -0.62979425 -388.60472 0 378300 -388.60472 -388.60472 -0.46120248 -0.83299147 -0.49518552 -0.055430464 -388.60472 0 378400 -388.60472 -388.60472 -0.024688225 -0.023115428 -0.045072038 -0.0058772092 -388.60472 0 378500 -388.60472 -388.60472 0.0025109478 -0.0010389455 0.012408412 -0.0038366233 -388.60472 0 378600 -388.60472 -388.60472 0.00030084088 -0.0011490307 0.00088014232 0.0011714111 -388.60472 0 378700 -388.60472 -388.60472 -9.5772386e-05 -9.7780489e-05 -9.3680892e-05 -9.5855776e-05 -388.60472 0 378800 -388.60472 -388.60472 -2.9431004e-08 -7.793961e-08 7.3289488e-08 -8.364289e-08 -388.60472 0 378900 -388.60472 -388.60472 -1.5547972e-08 3.6277404e-08 -9.5859929e-08 1.2938608e-08 -388.60472 0 378962 -388.60472 -388.60472 -1.9396513e-08 -1.1923334e-08 -1.9049069e-08 -2.7217137e-08 -388.60472 0 Loop time of 0.782516 on 1 procs for 1200 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603157886 -388.604716448 -388.604716448 Force two-norm initial, final = 0.305367 4.36663e-11 Force max component initial, final = 0.223898 3.25086e-11 Final line search alpha, max atom move = 1 3.25086e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62973 | 0.62973 | 0.62973 | 0.0 | 80.47 Neigh | 0.042238 | 0.042238 | 0.042238 | 0.0 | 5.40 Comm | 0.027676 | 0.027676 | 0.027676 | 0.0 | 3.54 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.03 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.13 Other | | 0.0816 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378962 -388.62636 -388.62636 -193.97383 -248.43743 -30.172722 -303.31134 -388.62636 0 379000 -388.62961 -388.62961 11.409546 -2.287402 35.857121 0.65891975 -388.62961 0 379100 -388.63013 -388.63013 1.0773141 -2.3389729 2.2063831 3.3645321 -388.63013 0 379200 -388.63013 -388.63013 -3.9725731 -5.0452448 -1.6533436 -5.219131 -388.63013 0 379300 -388.63013 -388.63013 -1.8795165 -2.3129822 -2.1035439 -1.2220233 -388.63013 0 379400 -388.63014 -388.63014 -0.027462781 0.07918077 -0.036911364 -0.12465775 -388.63014 0 379500 -388.63014 -388.63014 -0.0078020721 -0.032901381 -0.0084583853 0.01795355 -388.63014 0 379543 -388.63014 -388.63014 -0.0013820928 -0.00093211243 -0.0039610382 0.00074687215 -388.63014 0 Loop time of 0.360979 on 1 procs for 581 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626364941 -388.63013552 -388.63013552 Force two-norm initial, final = 0.481112 4.95155e-06 Force max component initial, final = 0.362052 4.72343e-06 Final line search alpha, max atom move = 1 4.72343e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29022 | 0.29022 | 0.29022 | 0.0 | 80.40 Neigh | 0.022489 | 0.022489 | 0.022489 | 0.0 | 6.23 Comm | 0.012433 | 0.012433 | 0.012433 | 0.0 | 3.44 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.13 Other | | 0.03527 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379543 -388.66827 -388.66827 -250.76355 -286.84744 -48.172088 -417.27111 -388.66827 0 379600 -388.67309 -388.67309 -49.997231 -34.290275 -47.009844 -68.691575 -388.67309 0 379700 -388.67336 -388.67336 0.83797227 0.9972653 1.8189631 -0.3023116 -388.67336 0 379800 -388.67338 -388.67338 -1.3245316 -0.45955862 -2.4098718 -1.1041645 -388.67338 0 379900 -388.67338 -388.67338 -0.19175013 0.032871375 -0.65663014 0.04850839 -388.67338 0 380000 -388.67338 -388.67338 0.034777374 0.037604281 0.030463005 0.036264837 -388.67338 0 380100 -388.67338 -388.67338 0.00020650731 0.00028686347 0.0002801689 5.2489556e-05 -388.67338 0 380135 -388.67338 -388.67338 -4.6373886e-05 0.00024791152 -0.00012803483 -0.00025899835 -388.67338 0 Loop time of 0.372862 on 1 procs for 592 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.668270494 -388.673378698 -388.673378698 Force two-norm initial, final = 0.625004 5.08889e-07 Force max component initial, final = 0.497728 3.0896e-07 Final line search alpha, max atom move = 1 3.0896e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29354 | 0.29354 | 0.29354 | 0.0 | 78.73 Neigh | 0.029202 | 0.029202 | 0.029202 | 0.0 | 7.83 Comm | 0.013252 | 0.013252 | 0.013252 | 0.0 | 3.55 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.13 Other | | 0.03627 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380135 -388.72779 -388.72779 -274.08286 -248.08129 -71.691695 -502.4756 -388.72779 0 380200 -388.73348 -388.73348 0.61225997 0.87812246 -3.967565 4.9262225 -388.73348 0 380300 -388.73357 -388.73357 0.60664312 0.90680659 0.6695058 0.24361697 -388.73357 0 380400 -388.73357 -388.73357 0.84070159 1.7009125 0.024923275 0.796269 -388.73357 0 380500 -388.73357 -388.73357 0.39249486 0.38471342 0.40951154 0.38325962 -388.73357 0 380600 -388.73357 -388.73357 -0.032538187 -0.03385957 -0.05595903 -0.0077959607 -388.73357 0 380700 -388.73357 -388.73357 -2.711427e-05 -5.2606013e-05 -0.00011015817 8.1421372e-05 -388.73357 0 380800 -388.73357 -388.73357 3.4652369e-06 1.9028654e-05 -2.350684e-05 1.4873897e-05 -388.73357 0 380900 -388.73357 -388.73357 -3.3734568e-07 -3.363169e-07 -4.6297534e-07 -2.127448e-07 -388.73357 0 380922 -388.73357 -388.73357 6.629889e-10 1.3949097e-10 -1.2328285e-09 3.0823042e-09 -388.73357 0 Loop time of 0.499646 on 1 procs for 787 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 = -388.727787687 -388.733571798 -388.733571798 Force two-norm initial, final = 0.69796 1.70908e-11 Force max component initial, final = 0.598939 3.67428e-12 Final line search alpha, max atom move = 1 3.67428e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40783 | 0.40783 | 0.40783 | 0.0 | 81.62 Neigh | 0.025298 | 0.025298 | 0.025298 | 0.0 | 5.06 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 3.38 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.04 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.14 Other | | 0.04878 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 79 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380922 -388.80229 -388.80229 -322.2723 -270.07479 -101.73239 -595.00973 -388.80229 0 381000 -388.80889 -388.80889 18.225905 14.222433 -13.589896 54.04518 -388.80889 0 381100 -388.80905 -388.80905 -0.4304206 -1.7403283 -0.82401608 1.2730826 -388.80905 0 381200 -388.80906 -388.80906 -0.2765972 -0.11185322 -0.45922267 -0.25871572 -388.80906 0 381300 -388.80906 -388.80906 -0.19000693 -0.74814097 0.49466943 -0.31654926 -388.80906 0 381400 -388.80906 -388.80906 -0.051427422 -0.063494777 -0.037417892 -0.053369596 -388.80906 0 381500 -388.80906 -388.80906 -0.046760819 -0.033062102 -0.05586661 -0.051353743 -388.80906 0 381600 -388.80906 -388.80906 -0.028472974 -0.024465147 -0.039313827 -0.021639948 -388.80906 0 381674 -388.80906 -388.80906 1.1318284e-05 -0.0020707466 0.0015284155 0.00057628587 -388.80906 0 Loop time of 0.485314 on 1 procs for 752 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.802291021 -388.809056706 -388.809056706 Force two-norm initial, final = 0.817855 3.16205e-06 Force max component initial, final = 0.708763 2.46522e-06 Final line search alpha, max atom move = 1 2.46522e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37809 | 0.37809 | 0.37809 | 0.0 | 77.91 Neigh | 0.04145 | 0.04145 | 0.04145 | 0.0 | 8.54 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 3.65 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.12 Other | | 0.04735 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381674 -388.89065 -388.89065 -363.82058 -275.79285 -113.00134 -702.66755 -388.89065 0 381700 -388.898 -388.898 8.6433109 5.7925147 -7.7496359 27.887054 -388.898 0 381800 -388.89869 -388.89869 4.1032481 3.765004 5.6148877 2.9298526 -388.89869 0 381900 -388.89871 -388.89871 0.24621951 0.13643511 -0.19858207 0.80080548 -388.89871 0 382000 -388.89871 -388.89871 0.21195671 -0.49067399 1.9031698 -0.77662574 -388.89871 0 382100 -388.89872 -388.89872 -0.11705778 -0.68836221 0.15571969 0.18146917 -388.89872 0 382200 -388.89872 -388.89872 0.50442071 0.50019453 0.45687853 0.55618906 -388.89872 0 382300 -388.89872 -388.89872 0.19632336 0.20644717 0.1812501 0.2012728 -388.89872 0 382400 -388.89872 -388.89872 -0.086640458 0.038431548 -0.20809081 -0.090262107 -388.89872 0 382500 -388.89872 -388.89872 -0.0053372582 0.0014721854 -0.0077860707 -0.0096978893 -388.89872 0 382538 -388.89872 -388.89872 -0.00029701301 -0.0014685797 -0.00082672996 0.0014042706 -388.89872 0 Loop time of 0.560294 on 1 procs for 864 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.890646507 -388.898715409 -388.898715409 Force two-norm initial, final = 0.94212 2.61912e-06 Force max component initial, final = 0.836435 1.74701e-06 Final line search alpha, max atom move = 1 1.74701e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44699 | 0.44699 | 0.44699 | 0.0 | 79.78 Neigh | 0.035173 | 0.035173 | 0.035173 | 0.0 | 6.28 Comm | 0.01977 | 0.01977 | 0.01977 | 0.0 | 3.53 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.14 Other | | 0.05746 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382538 -388.99206 -388.99206 -388.61565 -268.14423 -113.37208 -784.33065 -388.99206 0 382600 -389.00065 -389.00065 7.1874708 -1.9244225 19.748755 3.7380797 -389.00065 0 382700 -389.00082 -389.00082 6.3361556 7.7534015 13.36691 -2.1118444 -389.00082 0 382800 -389.00087 -389.00087 8.5874652 17.298287 10.553452 -2.0893434 -389.00087 0 382900 -389.00095 -389.00095 30.343837 42.655095 16.716911 31.659504 -389.00095 0 383000 -389.00098 -389.00098 0.058885369 0.074072322 0.023975636 0.078608148 -389.00098 0 383100 -389.00098 -389.00098 0.036224822 0.048048808 0.033529064 0.027096595 -389.00098 0 383200 -389.00098 -389.00098 0.0023729192 0.0037093359 -0.00038396016 0.0037933818 -389.00098 0 383300 -389.00098 -389.00098 4.0218145e-08 -2.4330236e-05 6.873067e-05 -4.4279779e-05 -389.00098 0 383400 -389.00098 -389.00098 1.9566844e-09 4.5693969e-09 -1.8306104e-09 3.1312667e-09 -389.00098 0 383444 -389.00098 -389.00098 -2.5505179e-08 -2.7426111e-08 -1.843731e-08 -3.0652115e-08 -389.00098 0 Loop time of 0.674474 on 1 procs for 906 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99206453 -389.000981765 -389.000981765 Force two-norm initial, final = 1.03189 5.42431e-11 Force max component initial, final = 0.932968 3.64647e-11 Final line search alpha, max atom move = 1 3.64647e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4795 | 0.4795 | 0.4795 | 0.0 | 71.09 Neigh | 0.10715 | 0.10715 | 0.10715 | 0.0 | 15.89 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 3.91 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Other | | 0.06043 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 308 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383444 -389.10224 -389.10224 -380.65022 -217.79042 -102.40843 -821.75182 -389.10224 0 383500 -389.1109 -389.1109 3.8300238 11.167728 -2.0454946 2.3678384 -389.1109 0 383600 -389.11115 -389.11115 -0.86841927 -2.6913915 -2.0040141 2.0901478 -389.11115 0 383700 -389.11116 -389.11116 -1.7758889 -2.8020659 -1.9638616 -0.56173903 -389.11116 0 383800 -389.11116 -389.11116 1.4406663 2.476359 0.39030833 1.4553314 -389.11116 0 383900 -389.11116 -389.11116 -0.086113973 -0.083117448 -0.092802767 -0.082421705 -389.11116 0 384000 -389.11116 -389.11116 -0.00041667171 -0.0018853364 -0.0014636378 0.002098959 -389.11116 0 384035 -389.11116 -389.11116 -0.0002721012 -0.00033716273 -0.0003234099 -0.00015573098 -389.11116 0 Loop time of 0.376029 on 1 procs for 591 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102238124 -389.111157185 -389.111157185 Force two-norm initial, final = 1.05636 8.88367e-07 Force max component initial, final = 0.976781 4.00471e-07 Final line search alpha, max atom move = 1 4.00471e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29637 | 0.29637 | 0.29637 | 0.0 | 78.82 Neigh | 0.027279 | 0.027279 | 0.027279 | 0.0 | 7.25 Comm | 0.013697 | 0.013697 | 0.013697 | 0.0 | 3.64 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.15 Other | | 0.03803 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 80 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384035 -389.21257 -389.21257 -362.11188 -186.66386 -92.468958 -807.20281 -389.21257 0 384100 -389.22036 -389.22036 14.658393 6.7374939 22.724398 14.513287 -389.22036 0 384200 -389.22052 -389.22052 -2.857744 -2.5596452 -4.7825749 -1.2310118 -389.22052 0 384300 -389.22053 -389.22053 -2.7628727 -4.8727159 -0.32902901 -3.0868732 -389.22053 0 384400 -389.22053 -389.22053 5.1742921 -1.2952885 13.457186 3.3609786 -389.22053 0 384500 -389.22054 -389.22054 0.0047699683 0.0048087284 -0.0097307246 0.019231901 -389.22054 0 384546 -389.22054 -389.22054 0.0034617469 -0.0089422051 0.0068046313 0.012522815 -389.22054 0 Loop time of 0.365123 on 1 procs for 511 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212568498 -389.220535381 -389.220535381 Force two-norm initial, final = 1.02879 2.32373e-05 Force max component initial, final = 0.958863 1.48793e-05 Final line search alpha, max atom move = 1 1.48793e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27985 | 0.27985 | 0.27985 | 0.0 | 76.64 Neigh | 0.037047 | 0.037047 | 0.037047 | 0.0 | 10.15 Comm | 0.013214 | 0.013214 | 0.013214 | 0.0 | 3.62 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.13 Other | | 0.03446 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 120 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384546 -389.31142 -389.31142 -329.14449 -170.61056 -91.845787 -724.97713 -389.31142 0 384600 -389.31768 -389.31768 -1.0103806 -8.9035214 -16.717088 22.589468 -389.31768 0 384700 -389.31787 -389.31787 -0.89240572 -2.0259809 -4.2899529 3.6387167 -389.31787 0 384800 -389.31788 -389.31788 1.9125555 6.5526447 -2.7255259 1.9105476 -389.31788 0 384900 -389.31789 -389.31789 -2.1754973 -5.8421065 -6.9730819 6.2886966 -389.31789 0 385000 -389.31789 -389.31789 -0.27953958 0.028562139 -0.59749846 -0.26968243 -389.31789 0 385100 -389.31789 -389.31789 -0.2833358 -0.17006545 -0.6513043 -0.028637661 -389.31789 0 385200 -389.31789 -389.31789 -0.13934196 -0.063214883 -0.43880506 0.083994053 -389.31789 0 385300 -389.31789 -389.31789 0.0066179448 0.024111027 0.050796827 -0.05505402 -389.31789 0 385400 -389.31789 -389.31789 0.0015759218 0.0017462665 0.0014819603 0.0014995385 -389.31789 0 385469 -389.31789 -389.31789 6.9776731e-05 6.7903403e-05 6.8826637e-05 7.2600153e-05 -389.31789 0 Loop time of 0.612824 on 1 procs for 923 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311423658 -389.317889878 -389.317889878 Force two-norm initial, final = 0.927754 1.43873e-07 Force max component initial, final = 0.860721 8.62122e-08 Final line search alpha, max atom move = 1 8.62122e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47848 | 0.47848 | 0.47848 | 0.0 | 78.08 Neigh | 0.053196 | 0.053196 | 0.053196 | 0.0 | 8.68 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 3.64 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.13 Other | | 0.05788 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 167 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385469 -389.3883 -389.3883 -260.6841 -98.194381 -97.590103 -586.26781 -389.3883 0 385500 -389.3924 -389.3924 -91.753068 -105.89152 -70.701568 -98.666117 -389.3924 0 385600 -389.39271 -389.39271 -0.47139854 -0.89642849 3.0355526 -3.5533197 -389.39271 0 385700 -389.39271 -389.39271 -0.8420142 -1.2659308 -0.54276713 -0.71734468 -389.39271 0 385800 -389.39272 -389.39272 -0.87962761 -1.7286234 0.11942245 -1.0296819 -389.39272 0 385900 -389.39272 -389.39272 -0.017922329 -0.016460371 0.034167545 -0.071474161 -389.39272 0 386000 -389.39272 -389.39272 -0.0037728495 -0.00073562336 -0.002765479 -0.0078174461 -389.39272 0 386080 -389.39272 -389.39272 -0.0063473265 -0.0070532118 -0.014262075 0.0022733076 -389.39272 0 Loop time of 0.387339 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388295516 -389.392716938 -389.392716938 Force two-norm initial, final = 0.746292 2.04555e-05 Force max component initial, final = 0.69572 1.6919e-05 Final line search alpha, max atom move = 1 1.6919e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30811 | 0.30811 | 0.30811 | 0.0 | 79.55 Neigh | 0.026197 | 0.026197 | 0.026197 | 0.0 | 6.76 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 3.53 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.15 Other | | 0.03867 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386080 -389.43406 -389.43406 -141.4923 5.2702037 -74.846628 -354.90047 -389.43406 0 386100 -389.43529 -389.43529 -12.109725 -11.924871 -11.347702 -13.056602 -389.43529 0 386200 -389.43542 -389.43542 -10.49536 11.206019 -25.906336 -16.785764 -389.43542 0 386300 -389.43543 -389.43543 0.46942276 0.50906881 0.38264246 0.51655701 -389.43543 0 386400 -389.43543 -389.43543 -0.0096790596 -0.013154766 -0.010217483 -0.00566493 -389.43543 0 386500 -389.43543 -389.43543 -0.00034701532 -0.00032700502 -0.00031997261 -0.00039406833 -389.43543 0 386600 -389.43543 -389.43543 -5.6334364e-06 -5.4938085e-06 -5.8790583e-06 -5.5274425e-06 -389.43543 0 386613 -389.43543 -389.43543 2.3763243e-07 2.8618508e-07 1.8677916e-07 2.3993304e-07 -389.43543 0 Loop time of 0.381372 on 1 procs for 533 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434062327 -389.435433538 -389.435433538 Force two-norm initial, final = 0.446949 5.78723e-10 Force max component initial, final = 0.421005 3.39357e-10 Final line search alpha, max atom move = 1 3.39357e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30235 | 0.30235 | 0.30235 | 0.0 | 79.28 Neigh | 0.020778 | 0.020778 | 0.020778 | 0.0 | 5.45 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 5.52 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.13 Other | | 0.03659 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386613 -389.43875 -389.43875 12.617058 60.788079 -27.830704 4.8937981 -389.43875 0 386700 -389.43876 -389.43876 -0.0013319324 -0.0012684813 -0.0011204217 -0.0016068942 -389.43876 0 386800 -389.43876 -389.43876 -4.2460143e-06 -4.337541e-06 -4.6058545e-06 -3.7946474e-06 -389.43876 0 386900 -389.43876 -389.43876 1.1260761e-08 6.6826029e-08 -1.365719e-08 -1.9386557e-08 -389.43876 0 386933 -389.43876 -389.43876 1.0067384e-09 3.2357975e-10 1.5769493e-09 1.1196862e-09 -389.43876 0 Loop time of 0.193367 on 1 procs for 320 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438749172 -389.438764741 -389.438764741 Force two-norm initial, final = 0.0808854 6.87484e-12 Force max component initial, final = 0.0720977 1.87047e-12 Final line search alpha, max atom move = 1 1.87047e-12 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16409 | 0.16409 | 0.16409 | 0.0 | 84.86 Neigh | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.46 Comm | 0.0066111 | 0.0066111 | 0.0066111 | 0.0 | 3.42 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.15 Other | | 0.02144 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 386933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386933 -389.40769 -389.40769 138.60684 85.217195 12.084781 318.51855 -389.40769 0 387000 -389.40909 -389.40909 -0.44492186 1.702925 -3.3186786 0.28098798 -389.40909 0 387100 -389.4091 -389.4091 0.53485322 0.59916771 0.54991408 0.45547785 -389.4091 0 387200 -389.4091 -389.4091 1.14127 2.0985471 0.184638 1.140625 -389.4091 0 387300 -389.4091 -389.4091 0.16268715 -0.052551673 0.34421556 0.19639756 -389.4091 0 387400 -389.4091 -389.4091 0.27135472 0.50447568 0.098913212 0.21067528 -389.4091 0 387500 -389.4091 -389.4091 0.37047024 0.16744628 0.67366291 0.27030153 -389.4091 0 387600 -389.4091 -389.4091 0.20330931 0.28676877 0.091831078 0.23132809 -389.4091 0 387700 -389.40911 -389.40911 -0.002394066 -0.0017668738 -0.04616216 0.040746835 -389.40911 0 387752 -389.40911 -389.40911 -5.8540243e-05 0.00037484346 -0.00040056509 -0.0001498991 -389.40911 0 Loop time of 0.531081 on 1 procs for 819 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407689284 -389.409105005 -389.409105005 Force two-norm initial, final = 0.414645 1.58315e-06 Force max component initial, final = 0.377784 4.75207e-07 Final line search alpha, max atom move = 1 4.75207e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43707 | 0.43707 | 0.43707 | 0.0 | 82.30 Neigh | 0.016058 | 0.016058 | 0.016058 | 0.0 | 3.02 Comm | 0.018579 | 0.018579 | 0.018579 | 0.0 | 3.50 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.14 Other | | 0.05848 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387752 -389.3535 -389.3535 188.07113 71.641937 46.166632 446.40482 -389.3535 0 387800 -389.35603 -389.35603 4.8333805 8.6801431 1.6036365 4.2163619 -389.35603 0 387900 -389.35608 -389.35608 -3.5796952 -1.5048036 -1.2931394 -7.9411425 -389.35608 0 388000 -389.35608 -389.35608 -2.8097361 0.31067711 -3.8932746 -4.8466109 -389.35608 0 388100 -389.35609 -389.35609 -1.6293025 -0.23217603 -0.4674211 -4.1883104 -389.35609 0 388183 -389.35609 -389.35609 -0.00085761998 0.0074015656 0.042993513 -0.052967938 -389.35609 0 Loop time of 0.272961 on 1 procs for 431 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353504795 -389.356089654 -389.356089654 Force two-norm initial, final = 0.570967 0.000108804 Force max component initial, final = 0.529553 6.28255e-05 Final line search alpha, max atom move = 1 6.28255e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21781 | 0.21781 | 0.21781 | 0.0 | 79.80 Neigh | 0.017632 | 0.017632 | 0.017632 | 0.0 | 6.46 Comm | 0.0096915 | 0.0096915 | 0.0096915 | 0.0 | 3.55 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.14 Other | | 0.02738 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388183 -389.28391 -389.28391 210.66182 45.453263 74.538362 511.99383 -389.28391 0 388200 -389.28671 -389.28671 41.335113 158.90137 12.856831 -47.752858 -389.28671 0 388300 -389.28703 -389.28703 0.80113577 0.8627403 0.53591125 1.0047558 -389.28703 0 388400 -389.28703 -389.28703 0.621711 0.70393217 0.53176173 0.6294391 -389.28703 0 388500 -389.28703 -389.28703 0.77485773 0.076842986 1.60568 0.64205014 -389.28703 0 388600 -389.28703 -389.28703 -0.0073908792 -0.017038983 -0.0062923205 0.0011586654 -389.28703 0 388700 -389.28703 -389.28703 -0.036700406 -0.083315541 -0.075247677 0.048462001 -389.28703 0 388800 -389.28703 -389.28703 -0.028014774 -0.050125214 -0.050057194 0.016138087 -389.28703 0 388900 -389.28703 -389.28703 -0.014659985 -0.020504347 0.00088188525 -0.024357494 -389.28703 0 389000 -389.28703 -389.28703 -2.5946948e-07 -2.9133e-05 3.7814979e-05 -9.4603868e-06 -389.28703 0 389100 -389.28703 -389.28703 4.6235507e-09 -3.5586001e-09 -1.0099346e-08 2.7528598e-08 -389.28703 0 389200 -389.28703 -389.28703 -1.2086274e-09 -3.1232594e-09 -2.8622062e-09 2.3595834e-09 -389.28703 0 389300 -389.28703 -389.28703 2.0340436e-09 1.9082013e-09 1.4998528e-09 2.6940767e-09 -389.28703 0 389316 -389.28703 -389.28703 -1.4765265e-09 6.1286552e-12 -2.6913932e-09 -1.744315e-09 -389.28703 0 Loop time of 0.694656 on 1 procs for 1133 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283912846 -389.287028142 -389.287028142 Force two-norm initial, final = 0.648875 3.96486e-12 Force max component initial, final = 0.607493 3.19437e-12 Final line search alpha, max atom move = 1 3.19437e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57408 | 0.57408 | 0.57408 | 0.0 | 82.64 Neigh | 0.02245 | 0.02245 | 0.02245 | 0.0 | 3.23 Comm | 0.024047 | 0.024047 | 0.024047 | 0.0 | 3.46 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.13 Other | | 0.07293 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389316 -389.22977 -389.22977 143.43908 16.852125 41.177673 372.28743 -389.22977 0 389400 -389.23123 -389.23123 -6.5506403 -3.8729116 -11.020624 -4.7583856 -389.23123 0 389500 -389.23123 -389.23123 -1.8846947 -2.9049332 -2.3654282 -0.38372264 -389.23123 0 389600 -389.23124 -389.23124 -1.4209368 -0.085232399 -3.0228995 -1.1546785 -389.23124 0 389700 -389.23124 -389.23124 -1.1667916 -1.9376005 -1.0671477 -0.49562677 -389.23124 0 389800 -389.23124 -389.23124 0.01580959 -0.086648957 0.13449936 -0.00042163104 -389.23124 0 389900 -389.23124 -389.23124 -0.0075757306 -0.0074147948 0.075124627 -0.090437024 -389.23124 0 390000 -389.23124 -389.23124 -0.021913136 -0.059784927 -0.0129729 0.007018418 -389.23124 0 390100 -389.23124 -389.23124 4.8049423e-06 -6.2626118e-06 3.3985288e-06 1.727891e-05 -389.23124 0 390166 -389.23124 -389.23124 1.9668615e-07 3.6805841e-06 -3.1817695e-06 9.124379e-08 -389.23124 0 Loop time of 0.528121 on 1 procs for 850 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22977283 -389.231242866 -389.231242866 Force two-norm initial, final = 0.464392 6.51202e-09 Force max component initial, final = 0.441843 4.3695e-09 Final line search alpha, max atom move = 1 4.3695e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43994 | 0.43994 | 0.43994 | 0.0 | 83.30 Neigh | 0.015862 | 0.015862 | 0.015862 | 0.0 | 3.00 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 3.30 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.14 Other | | 0.05397 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390166 -389.14425 -389.14425 253.77021 54.73907 111.32432 595.24725 -389.14425 0 390200 -389.14801 -389.14801 -9.4971514 5.4768623 -23.937276 -10.03104 -389.14801 0 390300 -389.14826 -389.14826 -2.0869858 -1.2285315 -0.71736118 -4.3150647 -389.14826 0 390400 -389.14826 -389.14826 -1.8996055 -1.738856 -1.2539551 -2.7060054 -389.14826 0 390500 -389.14826 -389.14826 -1.042189 -1.5833931 -0.62758027 -0.9155937 -389.14826 0 390600 -389.14827 -389.14827 0.26331574 -0.1598397 0.18407499 0.76571192 -389.14827 0 390700 -389.14827 -389.14827 0.88408238 0.67346916 1.3914812 0.58729677 -389.14827 0 390800 -389.14827 -389.14827 0.14402389 0.0924588 0.22722948 0.11238339 -389.14827 0 390900 -389.14827 -389.14827 0.0022011285 0.035501594 -0.01080829 -0.018089918 -389.14827 0 391000 -389.14827 -389.14827 0.011667157 0.0073258477 0.020959325 0.006716298 -389.14827 0 391062 -389.14827 -389.14827 0.00014830955 -0.0014200241 0.00017281629 0.0016921365 -389.14827 0 Loop time of 0.563708 on 1 procs for 896 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144251631 -389.148265646 -389.148265646 Force two-norm initial, final = 0.755774 2.65016e-06 Force max component initial, final = 0.706593 2.0084e-06 Final line search alpha, max atom move = 1 2.0084e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47456 | 0.47456 | 0.47456 | 0.0 | 84.19 Neigh | 0.013813 | 0.013813 | 0.013813 | 0.0 | 2.45 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 3.19 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.13 Other | | 0.05646 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391062 -389.06485 -389.06485 274.51423 84.26423 139.16292 600.11554 -389.06485 0 391100 -389.06868 -389.06868 2.9231466 13.94673 -3.3114482 -1.8658418 -389.06868 0 391200 -389.06884 -389.06884 -5.799748 -8.1268442 -4.4325703 -4.8398296 -389.06884 0 391300 -389.06885 -389.06885 -4.3747268 -7.6908759 -4.0697769 -1.3635276 -389.06885 0 391400 -389.06886 -389.06886 -4.4171917 -1.9948377 -7.4789728 -3.7777647 -389.06886 0 391500 -389.06888 -389.06888 0.36815072 0.36584001 0.56298705 0.17562509 -389.06888 0 391600 -389.06888 -389.06888 0.023486243 -0.16886772 0.28870518 -0.049378723 -389.06888 0 391700 -389.06888 -389.06888 0.0031853124 0.018178459 -0.014183181 0.0055606596 -389.06888 0 391800 -389.06888 -389.06888 -1.0133862e-05 0.0002240299 -0.00029254781 3.8116322e-05 -389.06888 0 391900 -389.06888 -389.06888 -5.9810532e-08 -1.2689331e-07 7.1423488e-08 -1.2396177e-07 -389.06888 0 391908 -389.06888 -389.06888 -1.9837549e-08 -2.2164564e-08 -2.2647345e-08 -1.4700737e-08 -389.06888 0 Loop time of 0.536201 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.064851533 -389.068876223 -389.068876223 Force two-norm initial, final = 0.769154 5.41152e-11 Force max component initial, final = 0.712625 2.69056e-11 Final line search alpha, max atom move = 1 2.69056e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43857 | 0.43857 | 0.43857 | 0.0 | 81.79 Neigh | 0.024797 | 0.024797 | 0.024797 | 0.0 | 4.62 Comm | 0.01818 | 0.01818 | 0.01818 | 0.0 | 3.39 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.14 Other | | 0.05376 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391908 -388.99646 -388.99646 252.84002 83.866118 124.95168 549.70226 -388.99646 0 392000 -388.99983 -388.99983 -0.096261401 -0.19812183 -0.29639205 0.20572967 -388.99983 0 392100 -388.99984 -388.99984 0.63782223 0.66290285 0.83516423 0.41539959 -388.99984 0 392200 -388.99984 -388.99984 -0.012274833 -0.0035680039 -0.048144889 0.014888392 -388.99984 0 392300 -388.99984 -388.99984 0.0014647309 0.00085332043 0.05069119 -0.047150317 -388.99984 0 392400 -388.99984 -388.99984 0.00020290435 -0.00076930819 0.00033056174 0.0010474595 -388.99984 0 392500 -388.99984 -388.99984 -0.00072837618 -0.00049015692 -0.00076944464 -0.00092552698 -388.99984 0 392600 -388.99984 -388.99984 3.9415373e-06 1.8171085e-06 8.4842617e-06 1.5232418e-06 -388.99984 0 392700 -388.99984 -388.99984 9.1912748e-09 1.4537666e-08 3.5408394e-10 1.2682074e-08 -388.99984 0 392800 -388.99984 -388.99984 5.8997312e-09 6.1579054e-09 5.0465282e-09 6.4947599e-09 -388.99984 0 392822 -388.99984 -388.99984 5.7793824e-09 -6.7859365e-09 7.9933898e-09 1.6130694e-08 -388.99984 0 Loop time of 0.549617 on 1 procs for 914 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996457841 -388.999836857 -388.999836857 Force two-norm initial, final = 0.703079 2.39201e-11 Force max component initial, final = 0.653034 1.91614e-11 Final line search alpha, max atom move = 1 1.91614e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45342 | 0.45342 | 0.45342 | 0.0 | 82.50 Neigh | 0.022547 | 0.022547 | 0.022547 | 0.0 | 4.10 Comm | 0.018278 | 0.018278 | 0.018278 | 0.0 | 3.33 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.14 Other | | 0.05444 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392822 -388.94178 -388.94178 216.07743 80.612935 89.619213 478.00013 -388.94178 0 392900 -388.94429 -388.94429 2.7901239 4.2782685 0.20461492 3.8874882 -388.94429 0 393000 -388.94433 -388.94433 0.046537942 -0.05575707 0.10938134 0.085989553 -388.94433 0 393100 -388.94433 -388.94433 -0.033914098 -0.040131242 -0.032760155 -0.028850899 -388.94433 0 393175 -388.94433 -388.94433 0.00030916111 0.0077385678 0.0024001051 -0.0092111896 -388.94433 0 Loop time of 0.224529 on 1 procs for 353 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941775885 -388.944334238 -388.944334238 Force two-norm initial, final = 0.606524 1.61814e-05 Force max component initial, final = 0.568086 1.09462e-05 Final line search alpha, max atom move = 1 1.09462e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17249 | 0.17249 | 0.17249 | 0.0 | 76.83 Neigh | 0.023299 | 0.023299 | 0.023299 | 0.0 | 10.38 Comm | 0.0080075 | 0.0080075 | 0.0080075 | 0.0 | 3.57 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.12 Other | | 0.02042 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393175 -388.90172 -388.90172 183.91637 99.568701 54.601724 397.57869 -388.90172 0 393200 -388.90331 -388.90331 9.570203 -12.483764 43.571769 -2.3773951 -388.90331 0 393300 -388.90347 -388.90347 -1.2586392 -0.4405144 -1.7569233 -1.5784798 -388.90347 0 393400 -388.90347 -388.90347 -0.13318495 -0.37136655 -0.20082722 0.17263893 -388.90347 0 393500 -388.90347 -388.90347 -0.025964638 0.066574167 0.12706896 -0.27153705 -388.90347 0 393570 -388.90347 -388.90347 0.042272257 0.047586992 0.031617355 0.047612423 -388.90347 0 Loop time of 0.251317 on 1 procs for 395 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90172352 -388.903472925 -388.903472925 Force two-norm initial, final = 0.507343 9.37485e-05 Force max component initial, final = 0.472684 5.66026e-05 Final line search alpha, max atom move = 1 5.66026e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19771 | 0.19771 | 0.19771 | 0.0 | 78.67 Neigh | 0.020728 | 0.020728 | 0.020728 | 0.0 | 8.25 Comm | 0.0087078 | 0.0087078 | 0.0087078 | 0.0 | 3.46 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.14 Other | | 0.02377 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393570 -388.87496 -388.87496 131.38703 87.931394 17.906942 288.32275 -388.87496 0 393600 -388.87573 -388.87573 -6.0555251 5.115732 -36.471882 13.189574 -388.87573 0 393700 -388.87586 -388.87586 -0.21536984 -1.1023355 -0.70519079 1.1614168 -388.87586 0 393800 -388.87586 -388.87586 -0.10215052 -0.181192 0.031312384 -0.15657194 -388.87586 0 393900 -388.87586 -388.87586 -0.21397742 -0.27698473 -0.09727201 -0.26767552 -388.87586 0 394000 -388.87586 -388.87586 0.011157704 0.0086635581 0.013673539 0.011136015 -388.87586 0 394100 -388.87586 -388.87586 1.1916702e-05 -8.5317087e-05 -4.1704317e-06 0.00012523763 -388.87586 0 394200 -388.87586 -388.87586 -1.5104767e-08 -2.0451646e-08 6.9896247e-08 -9.4758903e-08 -388.87586 0 394300 -388.87586 -388.87586 2.2517166e-08 6.3341392e-08 -6.8013069e-10 4.8902352e-09 -388.87586 0 394325 -388.87586 -388.87586 -1.188292e-08 -1.3342629e-08 -1.0276228e-08 -1.2029904e-08 -388.87586 0 Loop time of 0.447468 on 1 procs for 755 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.874963713 -388.875863054 -388.875863054 Force two-norm initial, final = 0.369017 3.2623e-11 Force max component initial, final = 0.342898 1.58706e-11 Final line search alpha, max atom move = 1 1.58706e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36465 | 0.36465 | 0.36465 | 0.0 | 81.49 Neigh | 0.022944 | 0.022944 | 0.022944 | 0.0 | 5.13 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 3.39 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.14 Other | | 0.04393 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 71 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394325 -388.86057 -388.86057 94.602601 80.935421 3.7934692 199.07891 -388.86057 0 394400 -388.86096 -388.86096 0.48170803 0.85384947 1.2385605 -0.64728588 -388.86096 0 394500 -388.86096 -388.86096 -0.0077966351 0.092741237 0.017379871 -0.13351101 -388.86096 0 394600 -388.86096 -388.86096 -0.025941541 -0.035586191 -0.034200139 -0.0080382912 -388.86096 0 394700 -388.86096 -388.86096 -0.00041759257 0.0010669424 0.00056408215 -0.0028838022 -388.86096 0 394800 -388.86096 -388.86096 -0.00019356397 -0.00022851568 -0.00017440023 -0.00017777599 -388.86096 0 394900 -388.86096 -388.86096 -3.1115568e-08 -3.5068167e-07 -1.7109962e-07 4.2843458e-07 -388.86096 0 394971 -388.86096 -388.86096 9.7439881e-09 5.9287596e-09 1.038058e-08 1.2922624e-08 -388.86096 0 Loop time of 0.389393 on 1 procs for 646 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860572322 -388.860961499 -388.860961499 Force two-norm initial, final = 0.260399 2.33185e-11 Force max component initial, final = 0.236818 1.53717e-11 Final line search alpha, max atom move = 1 1.53717e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32489 | 0.32489 | 0.32489 | 0.0 | 83.43 Neigh | 0.011642 | 0.011642 | 0.011642 | 0.0 | 2.99 Comm | 0.012827 | 0.012827 | 0.012827 | 0.0 | 3.29 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.15 Other | | 0.03937 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394971 -388.8593 -388.8593 33.308282 5.2885509 -2.780929 97.417223 -388.8593 0 395000 -388.85935 -388.85935 2.2622814 -5.71977 10.365008 2.1416063 -388.85935 0 395100 -388.85936 -388.85936 0.0019629865 -0.039870595 0.014197596 0.031561958 -388.85936 0 395200 -388.85936 -388.85936 -0.014394339 0.020384376 0.0037149448 -0.067282339 -388.85936 0 395300 -388.85936 -388.85936 -0.084869615 -0.062500916 -0.092504492 -0.099603437 -388.85936 0 395385 -388.85936 -388.85936 -0.00018980834 -0.00071806036 0.00011215454 3.6480807e-05 -388.85936 0 Loop time of 0.260546 on 1 procs for 414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859300702 -388.859361189 -388.859361189 Force two-norm initial, final = 0.116715 2.54861e-06 Force max component initial, final = 0.115905 8.54397e-07 Final line search alpha, max atom move = 1 8.54397e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21685 | 0.21685 | 0.21685 | 0.0 | 83.23 Neigh | 0.0078616 | 0.0078616 | 0.0078616 | 0.0 | 3.02 Comm | 0.0087473 | 0.0087473 | 0.0087473 | 0.0 | 3.36 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.03 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.13 Other | | 0.02668 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 26 Dangerous builds = 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 : 395385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395385 -388.87049 -388.87049 -25.231246 -64.016155 -9.7086438 -1.9689384 -388.87049 0 395400 -388.87057 -388.87057 0.074176306 0.50538781 -0.78424436 0.50138547 -388.87057 0 395500 -388.87057 -388.87057 -0.00078634743 0.0025380653 -0.0053211373 0.00042402968 -388.87057 0 395600 -388.87057 -388.87057 -3.1700314e-06 -3.4788967e-06 -2.7309315e-06 -3.300266e-06 -388.87057 0 395700 -388.87057 -388.87057 -1.3036071e-08 -2.2745089e-08 6.2177261e-09 -2.2580851e-08 -388.87057 0 395800 -388.87057 -388.87057 -1.6585756e-08 -2.3070941e-08 -1.5279765e-08 -1.1406563e-08 -388.87057 0 395900 -388.87057 -388.87057 -1.5109235e-09 -1.8781251e-09 4.8014657e-10 -3.134792e-09 -388.87057 0 395904 -388.87057 -388.87057 -4.5361181e-09 -5.044506e-09 -6.4461762e-09 -2.1176721e-09 -388.87057 0 Loop time of 0.314453 on 1 procs for 519 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870492586 -388.870574164 -388.870574164 Force two-norm initial, final = 0.0845438 1.02908e-11 Force max component initial, final = 0.0761698 7.66952e-12 Final line search alpha, max atom move = 1 7.66952e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26987 | 0.26987 | 0.26987 | 0.0 | 85.82 Neigh | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.26 Comm | 0.010028 | 0.010028 | 0.010028 | 0.0 | 3.19 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.04 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.15 Other | | 0.03316 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 395904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395904 -388.89313 -388.89313 -58.933636 -75.582292 -20.8574 -80.361215 -388.89313 0 396000 -388.89346 -388.89346 -0.0052334478 0.012728841 -0.068205964 0.03977678 -388.89346 0 396100 -388.89346 -388.89346 -0.0061196877 -0.0051903188 -0.0056032086 -0.0075655359 -388.89346 0 396200 -388.89346 -388.89346 0.003498207 0.0039593851 0.0030435262 0.0034917098 -388.89346 0 396300 -388.89346 -388.89346 7.3072752e-06 1.430498e-05 1.1411115e-07 7.5027341e-06 -388.89346 0 396400 -388.89346 -388.89346 -1.3156333e-07 -1.1425988e-07 -1.4256635e-07 -1.3786375e-07 -388.89346 0 396452 -388.89346 -388.89346 -3.6014026e-08 -2.8908979e-08 -4.4152034e-08 -3.4981065e-08 -388.89346 0 Loop time of 0.332713 on 1 procs for 548 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893128013 -388.893462967 -388.893462967 Force two-norm initial, final = 0.148854 7.54321e-11 Force max component initial, final = 0.0956139 5.2524e-11 Final line search alpha, max atom move = 1 5.2524e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28284 | 0.28284 | 0.28284 | 0.0 | 85.01 Neigh | 0.0039763 | 0.0039763 | 0.0039763 | 0.0 | 1.20 Comm | 0.01072 | 0.01072 | 0.01072 | 0.0 | 3.22 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.15 Other | | 0.0346 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 396452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396452 -388.92715 -388.92715 -101.64741 -84.012005 -44.109327 -176.82089 -388.92715 0 396500 -388.92795 -388.92795 10.553176 11.781899 14.562051 5.3155789 -388.92795 0 396600 -388.92797 -388.92797 -0.60944767 -0.54096531 -0.74735113 -0.54002657 -388.92797 0 396700 -388.92797 -388.92797 -0.48411919 -1.2280108 -0.53384577 0.30949903 -388.92797 0 396800 -388.92797 -388.92797 -0.0730756 -0.090749192 -0.063481765 -0.064995842 -388.92797 0 396900 -388.92797 -388.92797 -0.0021643907 -0.0030648353 -0.0059072489 0.002478912 -388.92797 0 397000 -388.92797 -388.92797 -0.0011950008 -0.0027703718 0.00074159208 -0.0015562226 -388.92797 0 397100 -388.92797 -388.92797 -0.00040187571 5.8067148e-05 -0.00073470012 -0.00052899416 -388.92797 0 397200 -388.92797 -388.92797 -8.211636e-06 -7.9863199e-06 -8.7685516e-06 -7.8800365e-06 -388.92797 0 397300 -388.92797 -388.92797 -2.8889535e-08 7.1841224e-09 -3.2784162e-08 -6.1068564e-08 -388.92797 0 397308 -388.92797 -388.92797 -3.1792793e-09 -1.3131832e-09 -6.3606734e-09 -1.8639815e-09 -388.92797 0 Loop time of 0.530505 on 1 procs for 856 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.927153579 -388.927969939 -388.927969939 Force two-norm initial, final = 0.257233 1.34552e-11 Force max component initial, final = 0.210359 7.56527e-12 Final line search alpha, max atom move = 1 7.56527e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4433 | 0.4433 | 0.4433 | 0.0 | 83.56 Neigh | 0.015851 | 0.015851 | 0.015851 | 0.0 | 2.99 Comm | 0.017184 | 0.017184 | 0.017184 | 0.0 | 3.24 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.14 Other | | 0.0533 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397308 -388.97345 -388.97345 -141.73422 -93.68212 -69.345309 -262.17523 -388.97345 0 397400 -388.97488 -388.97488 -4.8451679 -6.5479472 -4.3701168 -3.6174398 -388.97488 0 397500 -388.9749 -388.9749 1.1823135 2.8275349 1.3248742 -0.60546856 -388.9749 0 397600 -388.9749 -388.9749 1.2353619 1.6719841 0.68018708 1.3539146 -388.9749 0 397700 -388.9749 -388.9749 0.35208136 0.42422205 0.33683118 0.29519085 -388.9749 0 397800 -388.9749 -388.9749 0.30882294 0.44830264 0.6128208 -0.13465461 -388.9749 0 397900 -388.9749 -388.9749 0.10846792 0.030335221 0.30670282 -0.011634266 -388.9749 0 398000 -388.9749 -388.9749 0.063986466 0.021237173 0.06719465 0.10352758 -388.9749 0 398100 -388.9749 -388.9749 -0.00093522088 -0.0012564049 -0.00010960028 -0.0014396574 -388.9749 0 398200 -388.9749 -388.9749 -1.0810445e-07 -1.1711507e-07 -1.9875792e-07 -8.4403621e-09 -388.9749 0 398300 -388.9749 -388.9749 -7.9547188e-09 1.1723405e-07 -1.5309374e-07 1.1995531e-08 -388.9749 0 398383 -388.9749 -388.9749 6.2695585e-09 1.0727136e-08 7.0970693e-09 9.8447025e-10 -388.9749 0 Loop time of 0.674548 on 1 procs for 1075 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.973449604 -388.974902662 -388.974902662 Force two-norm initial, final = 0.363177 1.98676e-11 Force max component initial, final = 0.311845 1.27572e-11 Final line search alpha, max atom move = 1 1.27572e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55783 | 0.55783 | 0.55783 | 0.0 | 82.70 Neigh | 0.025265 | 0.025265 | 0.025265 | 0.0 | 3.75 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 3.33 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.05 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.13 Other | | 0.06781 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398383 -389.03069 -389.03069 -177.41942 -109.35113 -91.988406 -330.91873 -389.03069 0 398400 -389.03254 -389.03254 -4.6094343 19.497917 -21.014212 -12.312009 -389.03254 0 398500 -389.03282 -389.03282 4.4189537 10.002156 4.935256 -1.6805508 -389.03282 0 398600 -389.03282 -389.03282 0.42831815 0.19784425 0.23395363 0.85315656 -389.03282 0 398700 -389.03282 -389.03282 0.023138869 0.01953477 -0.025972974 0.07585481 -389.03282 0 398800 -389.03282 -389.03282 -3.0499242e-08 -0.00030759166 -0.00012803565 0.00043553582 -389.03282 0 398900 -389.03282 -389.03282 1.5114332e-08 2.7272708e-07 1.4969071e-06 -1.7242911e-06 -389.03282 0 399000 -389.03282 -389.03282 3.2250664e-09 -1.1084235e-09 2.9895339e-09 7.7940887e-09 -389.03282 0 399100 -389.03282 -389.03282 -3.384415e-10 -3.053782e-11 -5.7676744e-10 -4.0801925e-10 -389.03282 0 399200 -389.03282 -389.03282 -1.0387003e-09 -2.6276797e-10 -1.9316211e-09 -9.2171187e-10 -389.03282 0 399234 -389.03282 -389.03282 1.2591178e-10 -8.7673473e-11 2.1085645e-10 2.5455236e-10 -389.03282 0 Loop time of 0.504134 on 1 procs for 851 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030689734 -389.032819439 -389.032819439 Force two-norm initial, final = 0.453933 6.96287e-13 Force max component initial, final = 0.393512 3.02694e-13 Final line search alpha, max atom move = 1 3.02694e-13 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41963 | 0.41963 | 0.41963 | 0.0 | 83.24 Neigh | 0.016708 | 0.016708 | 0.016708 | 0.0 | 3.31 Comm | 0.016742 | 0.016742 | 0.016742 | 0.0 | 3.32 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.15 Other | | 0.05016 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399234 -389.09681 -389.09681 -240.52721 -148.1601 -109.51272 -463.90881 -389.09681 0 399300 -389.10001 -389.10001 37.062278 47.235268 53.064378 10.887187 -389.10001 0 399400 -389.1001 -389.1001 3.2210948 8.4424738 -3.6239631 4.8447737 -389.1001 0 399500 -389.10012 -389.10012 3.6863292 1.183531 7.8640899 2.0113666 -389.10012 0 399600 -389.10013 -389.10013 2.613353 1.5685556 6.2418218 0.02968141 -389.10013 0 399700 -389.10014 -389.10014 0.85050267 0.96888654 0.44195949 1.140662 -389.10014 0 399800 -389.10014 -389.10014 0.10394989 -0.080611839 0.17542224 0.21703928 -389.10014 0 399900 -389.10014 -389.10014 0.053614849 0.031496174 0.05769687 0.071651501 -389.10014 0 399902 -389.10014 -389.10014 0.0083619979 0.0079465652 0.0092038315 0.0079355971 -389.10014 0 Loop time of 0.44448 on 1 procs for 668 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09680707 -389.100136023 -389.100136023 Force two-norm initial, final = 0.619275 2.30137e-05 Force max component initial, final = 0.551483 1.0936e-05 Final line search alpha, max atom move = 1 1.0936e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3431 | 0.3431 | 0.3431 | 0.0 | 77.19 Neigh | 0.044048 | 0.044048 | 0.044048 | 0.0 | 9.91 Comm | 0.015738 | 0.015738 | 0.015738 | 0.0 | 3.54 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.03 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.12 Other | | 0.04094 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399902 -389.16914 -389.16914 -241.73736 -126.88375 -83.224609 -515.10371 -389.16914 0 400000 -389.17287 -389.17287 -8.7684979 -10.307997 -6.5537629 -9.4437337 -389.17287 0 400100 -389.17288 -389.17288 0.13440959 -0.21832215 0.78678285 -0.16523194 -389.17288 0 400200 -389.17288 -389.17288 -0.36994896 -0.15516359 0.057524202 -1.0122075 -389.17288 0 400300 -389.17288 -389.17288 -0.26673116 -0.23431367 -0.34588913 -0.21999067 -389.17288 0 400400 -389.17288 -389.17288 4.7127013e-05 0.0040671823 -0.00044650998 -0.0034792912 -389.17288 0 400500 -389.17288 -389.17288 -1.3797851e-06 -6.1068677e-06 2.4204722e-05 -2.223721e-05 -389.17288 0 400600 -389.17288 -389.17288 -1.0873683e-07 -2.959602e-07 1.9788834e-07 -2.2813861e-07 -389.17288 0 400621 -389.17288 -389.17288 -1.7475542e-08 -1.8104846e-08 -1.7099729e-08 -1.7222051e-08 -389.17288 0 Loop time of 0.438509 on 1 procs for 719 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169139452 -389.172881185 -389.172881185 Force two-norm initial, final = 0.665032 4.16309e-11 Force max component initial, final = 0.612085 2.15042e-11 Final line search alpha, max atom move = 1 2.15042e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35526 | 0.35526 | 0.35526 | 0.0 | 81.02 Neigh | 0.025036 | 0.025036 | 0.025036 | 0.0 | 5.71 Comm | 0.014927 | 0.014927 | 0.014927 | 0.0 | 3.40 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.14 Other | | 0.04257 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400621 -389.24034 -389.24034 -233.95264 -115.19058 -51.540689 -535.12664 -389.24034 0 400700 -389.24414 -389.24414 -25.583986 -19.84277 -26.810212 -30.098976 -389.24414 0 400800 -389.2442 -389.2442 -1.8039174 -4.9475423 -0.48471124 0.020501518 -389.2442 0 400900 -389.2442 -389.2442 -0.69867927 -1.2847297 -0.13775991 -0.67354816 -389.2442 0 401000 -389.24421 -389.24421 -0.019228306 -0.030337575 -0.06074738 0.033400035 -389.24421 0 401100 -389.24421 -389.24421 0.0039927151 0.012139441 0.0016670261 -0.001828322 -389.24421 0 401200 -389.24421 -389.24421 0.00081426676 0.00099489251 0.00059134447 0.00085656332 -389.24421 0 401267 -389.24421 -389.24421 -3.6150912e-05 -7.0618569e-05 2.9897083e-05 -6.7731251e-05 -389.24421 0 Loop time of 0.472672 on 1 procs for 646 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240339281 -389.244206183 -389.244206183 Force two-norm initial, final = 0.679549 1.7777e-07 Force max component initial, final = 0.635621 8.38419e-08 Final line search alpha, max atom move = 1 8.38419e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37888 | 0.37888 | 0.37888 | 0.0 | 80.16 Neigh | 0.030233 | 0.030233 | 0.030233 | 0.0 | 6.40 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 4.15 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.13 Other | | 0.0432 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401267 -389.30373 -389.30373 -215.41654 -98.642795 -24.775126 -522.83171 -389.30373 0 401300 -389.30704 -389.30704 -5.9602026 -5.1816053 -5.0109126 -7.6880898 -389.30704 0 401400 -389.30727 -389.30727 3.2101814 5.8624321 5.0673858 -1.2992737 -389.30727 0 401500 -389.30727 -389.30727 0.72356211 0.83671364 0.12396931 1.2100034 -389.30727 0 401600 -389.30727 -389.30727 0.26715659 -0.20029938 0.52554774 0.47622141 -389.30727 0 401700 -389.30727 -389.30727 -0.0074058308 -0.0073131744 -0.0067076039 -0.0081967143 -389.30727 0 401800 -389.30727 -389.30727 -9.5112239e-05 -7.9673241e-05 -0.00011826305 -8.7400421e-05 -389.30727 0 401900 -389.30727 -389.30727 -1.6214268e-08 1.47378e-08 -1.3590997e-08 -4.9789606e-08 -389.30727 0 402000 -389.30727 -389.30727 -3.5321734e-08 -4.8170384e-08 -5.2405784e-08 -5.3890331e-09 -389.30727 0 402030 -389.30727 -389.30727 -7.4474424e-09 -1.3657075e-08 -4.3125618e-09 -4.3726899e-09 -389.30727 0 Loop time of 0.494764 on 1 procs for 763 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303727987 -389.307269563 -389.307269563 Force two-norm initial, final = 0.656422 1.80933e-11 Force max component initial, final = 0.620775 1.6208e-11 Final line search alpha, max atom move = 1 1.6208e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40443 | 0.40443 | 0.40443 | 0.0 | 81.74 Neigh | 0.023384 | 0.023384 | 0.023384 | 0.0 | 4.73 Comm | 0.016615 | 0.016615 | 0.016615 | 0.0 | 3.36 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.13 Other | | 0.04957 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402030 -389.35231 -389.35231 -207.73514 -114.68477 -16.420866 -492.09977 -389.35231 0 402100 -389.35529 -389.35529 -2.9129783 15.826362 -16.427857 -8.1374393 -389.35529 0 402200 -389.35536 -389.35536 -1.7300174 -0.43335154 -2.415397 -2.3413035 -389.35536 0 402300 -389.35537 -389.35537 -1.9099742 -3.5465151 -0.079444767 -2.1039628 -389.35537 0 402400 -389.35537 -389.35537 -0.1661837 -1.6494301 0.022415278 1.1284637 -389.35537 0 402500 -389.35537 -389.35537 0.00079311872 -0.0011822346 0.0033258211 0.00023576968 -389.35537 0 402600 -389.35537 -389.35537 0.00048004038 0.00043076377 0.00054553115 0.00046382621 -389.35537 0 402700 -389.35537 -389.35537 6.1107868e-05 0.00020271218 -2.151781e-05 2.1292332e-06 -389.35537 0 402800 -389.35537 -389.35537 -6.9456108e-10 2.0674778e-09 1.3546308e-08 -1.7697469e-08 -389.35537 0 402802 -389.35537 -389.35537 -2.3487789e-07 -1.8229467e-07 -2.8991543e-07 -2.3242355e-07 -389.35537 0 Loop time of 0.527893 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352312493 -389.355370873 -389.355370873 Force two-norm initial, final = 0.620097 4.98975e-10 Force max component initial, final = 0.584077 3.43936e-10 Final line search alpha, max atom move = 1 3.43936e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42159 | 0.42159 | 0.42159 | 0.0 | 79.86 Neigh | 0.035232 | 0.035232 | 0.035232 | 0.0 | 6.67 Comm | 0.018285 | 0.018285 | 0.018285 | 0.0 | 3.46 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.14 Other | | 0.05192 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402802 -389.37751 -389.37751 -105.93159 -72.807752 15.163228 -260.15025 -389.37751 0 402900 -389.37812 -389.37812 -0.85698936 -1.159907 -1.3531922 -0.057868798 -389.37812 0 403000 -389.37812 -389.37812 -0.16518482 -0.40010456 0.11758868 -0.21303857 -389.37812 0 403100 -389.37812 -389.37812 -0.37940742 -0.29809669 -0.23405279 -0.60607277 -389.37812 0 403200 -389.37812 -389.37812 -0.0044393738 -0.01325015 -0.00057005301 0.00050208106 -389.37812 0 403300 -389.37812 -389.37812 0.0011341978 0.0013522491 0.00086977289 0.0011805715 -389.37812 0 403355 -389.37812 -389.37812 2.019711e-05 3.8430843e-05 -4.3246815e-05 6.5407302e-05 -389.37812 0 Loop time of 0.34789 on 1 procs for 553 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377512835 -389.378122329 -389.378122329 Force two-norm initial, final = 0.328371 9.34811e-07 Force max component initial, final = 0.308666 3.03117e-07 Final line search alpha, max atom move = 1 3.03117e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29033 | 0.29033 | 0.29033 | 0.0 | 83.46 Neigh | 0.010865 | 0.010865 | 0.010865 | 0.0 | 3.12 Comm | 0.011424 | 0.011424 | 0.011424 | 0.0 | 3.28 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.14 Other | | 0.0347 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 403355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403355 -389.36325 -389.36325 68.173282 29.346279 56.435938 118.73763 -389.36325 0 403400 -389.36361 -389.36361 2.0643156 3.6319257 0.03157268 2.5294484 -389.36361 0 403500 -389.36362 -389.36362 1.6579135 1.5233768 2.9184309 0.53193286 -389.36362 0 403600 -389.36362 -389.36362 1.5534016 2.4764625 1.4977563 0.68598609 -389.36362 0 403700 -389.36362 -389.36362 1.0458885 1.7493336 1.2858271 0.10250485 -389.36362 0 403800 -389.36362 -389.36362 0.22604538 0.1048042 0.55370259 0.019629353 -389.36362 0 403900 -389.36362 -389.36362 0.12064574 0.1830908 0.17826049 0.00058592413 -389.36362 0 404000 -389.36362 -389.36362 0.15211165 0.16136758 0.23400836 0.060959001 -389.36362 0 404100 -389.36362 -389.36362 0.0047500903 0.0039884535 0.018090248 -0.0078284311 -389.36362 0 404200 -389.36362 -389.36362 1.2475388e-06 2.3676242e-05 4.0039171e-05 -5.9972797e-05 -389.36362 0 404300 -389.36362 -389.36362 1.0908683e-07 1.061195e-07 1.0554812e-07 1.1559287e-07 -389.36362 0 404384 -389.36362 -389.36362 -4.8913577e-09 -6.7499664e-09 -5.7033201e-09 -2.2207866e-09 -389.36362 0 Loop time of 0.635651 on 1 procs for 1029 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363245192 -389.363624813 -389.363624813 Force two-norm initial, final = 0.176723 1.11215e-11 Force max component initial, final = 0.14086 8.00874e-12 Final line search alpha, max atom move = 1 8.00874e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54618 | 0.54618 | 0.54618 | 0.0 | 85.92 Neigh | 0.0029671 | 0.0029671 | 0.0029671 | 0.0 | 0.47 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 3.16 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.14 Other | | 0.06531 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 404384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404384 -389.31157 -389.31157 235.72148 147.66919 93.373883 466.12137 -389.31157 0 404400 -389.31442 -389.31442 0.5011966 -8.701314 -11.473233 21.678137 -389.31442 0 404500 -389.31477 -389.31477 -0.17138536 -0.35617031 -0.0016250075 -0.15636075 -389.31477 0 404600 -389.31477 -389.31477 -0.42255868 -0.20128832 -0.61263076 -0.45375695 -389.31477 0 404700 -389.31477 -389.31477 -0.18721583 -0.24962633 -0.19419621 -0.11782496 -389.31477 0 404800 -389.31477 -389.31477 -0.0423747 -0.01412986 -0.13574186 0.022747619 -389.31477 0 404900 -389.31477 -389.31477 -0.030731269 -0.031515647 -0.01799554 -0.042682619 -389.31477 0 405000 -389.31477 -389.31477 -0.00025417233 -0.0011514637 0.00025756001 0.00013138675 -389.31477 0 405100 -389.31477 -389.31477 3.5491148e-05 7.4200773e-05 6.2515561e-05 -3.024289e-05 -389.31477 0 405200 -389.31477 -389.31477 -2.1682343e-09 3.1416122e-09 1.8611955e-08 -2.825827e-08 -389.31477 0 405280 -389.31477 -389.31477 3.1122461e-09 3.1585303e-09 3.0517889e-09 3.126419e-09 -389.31477 0 Loop time of 0.591224 on 1 procs for 896 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31156883 -389.314767172 -389.314767172 Force two-norm initial, final = 0.626091 8.10051e-12 Force max component initial, final = 0.553013 3.74884e-12 Final line search alpha, max atom move = 1 3.74884e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48881 | 0.48881 | 0.48881 | 0.0 | 82.68 Neigh | 0.022248 | 0.022248 | 0.022248 | 0.0 | 3.76 Comm | 0.019518 | 0.019518 | 0.019518 | 0.0 | 3.30 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.14 Other | | 0.05965 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405280 -389.2339 -389.2339 265.9539 149.1599 83.834714 564.86707 -389.2339 0 405300 -389.23826 -389.23826 -19.023176 -25.594296 -16.728839 -14.746393 -389.23826 0 405400 -389.23859 -389.23859 -2.045982 1.8730478 -4.5900548 -3.420939 -389.23859 0 405500 -389.2386 -389.2386 -1.1125603 -1.0971541 2.174306 -4.4148327 -389.2386 0 405600 -389.2386 -389.2386 1.1733511 3.4593429 1.0306013 -0.96989088 -389.2386 0 405700 -389.2386 -389.2386 0.013566773 -0.025293577 0.056911543 0.0090823537 -389.2386 0 405800 -389.2386 -389.2386 0.00095381489 0.0011857687 0.00082250435 0.00085317157 -389.2386 0 405900 -389.2386 -389.2386 8.8759025e-07 -1.1549177e-05 1.3522973e-05 6.889747e-07 -389.2386 0 405945 -389.2386 -389.2386 -4.0566128e-08 -5.124081e-08 -3.287189e-08 -3.7585682e-08 -389.2386 0 Loop time of 0.491564 on 1 procs for 665 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233896373 -389.238603275 -389.238603275 Force two-norm initial, final = 0.745837 4.5666e-10 Force max component initial, final = 0.670362 1.33962e-10 Final line search alpha, max atom move = 1 1.33962e-10 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37512 | 0.37512 | 0.37512 | 0.0 | 76.31 Neigh | 0.046983 | 0.046983 | 0.046983 | 0.0 | 9.56 Comm | 0.014849 | 0.014849 | 0.014849 | 0.0 | 3.02 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.13 Other | | 0.05387 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405945 -389.13866 -389.13866 294.8805 133.85543 88.420605 662.36547 -389.13866 0 406000 -389.14449 -389.14449 -1.3968542 -0.92649323 -4.236317 0.97224772 -389.14449 0 406100 -389.14462 -389.14462 -0.86563483 -3.7361553 2.4178334 -1.2785826 -389.14462 0 406200 -389.14462 -389.14462 0.25435196 0.63699761 0.34961116 -0.2235529 -389.14462 0 406300 -389.14462 -389.14462 0.14410307 -0.56750433 0.49326439 0.50654915 -389.14462 0 406400 -389.14462 -389.14462 -0.021032466 0.01772871 -0.0078715718 -0.072954535 -389.14462 0 406500 -389.14462 -389.14462 -0.00064953033 -0.00070721583 -0.00087827041 -0.00036310474 -389.14462 0 406600 -389.14462 -389.14462 -8.3102585e-05 -8.829122e-05 -4.4439687e-05 -0.00011657685 -389.14462 0 406700 -389.14462 -389.14462 3.4660123e-07 1.3302037e-07 5.1210069e-07 3.9468263e-07 -389.14462 0 406800 -389.14462 -389.14462 -1.0197932e-09 8.2415183e-10 -6.497023e-10 -3.2338292e-09 -389.14462 0 406817 -389.14462 -389.14462 -1.9222555e-08 -1.4506398e-08 -2.0524942e-08 -2.2636325e-08 -389.14462 0 Loop time of 0.62644 on 1 procs for 872 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138664088 -389.144619087 -389.144619087 Force two-norm initial, final = 0.857027 4.0391e-11 Force max component initial, final = 0.786338 2.68694e-11 Final line search alpha, max atom move = 1 2.68694e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52731 | 0.52731 | 0.52731 | 0.0 | 84.18 Neigh | 0.024306 | 0.024306 | 0.024306 | 0.0 | 3.88 Comm | 0.018484 | 0.018484 | 0.018484 | 0.0 | 2.95 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.12 Other | | 0.05541 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406817 -389.03551 -389.03551 329.96275 152.67245 96.19094 741.02485 -389.03551 0 406900 -389.04256 -389.04256 9.3054918 8.706259 -6.1619869 25.372203 -389.04256 0 407000 -389.04262 -389.04262 7.3699277 5.3308638 8.6164482 8.162471 -389.04262 0 407100 -389.04262 -389.04262 -0.020839523 0.048182873 -0.032846048 -0.077855393 -389.04262 0 407200 -389.04262 -389.04262 -0.0028940173 -0.054211464 -0.0066569761 0.052186389 -389.04262 0 407300 -389.04262 -389.04262 -0.00056514362 -0.00089862794 -0.0018129792 0.0010161763 -389.04262 0 407400 -389.04262 -389.04262 -5.7671332e-06 4.241264e-05 2.5677483e-05 -8.5391522e-05 -389.04262 0 407500 -389.04262 -389.04262 -1.9683883e-07 -7.6092178e-07 1.594668e-07 1.0938498e-08 -389.04262 0 407600 -389.04262 -389.04262 -7.0676335e-08 -6.0276677e-08 -1.8355954e-07 3.1807215e-08 -389.04262 0 407700 -389.04262 -389.04262 1.1671287e-08 1.5168105e-08 1.4994486e-08 4.8512694e-09 -389.04262 0 407800 -389.04262 -389.04262 8.773057e-09 3.2803016e-09 1.0852423e-08 1.2186447e-08 -389.04262 0 407900 -389.04262 -389.04262 -1.273478e-09 -2.8102122e-10 -3.3275117e-10 -3.2066615e-09 -389.04262 0 407938 -389.04262 -389.04262 -7.6702935e-10 5.2143689e-09 -1.5030984e-08 7.515527e-09 -389.04262 0 Loop time of 0.775775 on 1 procs for 1121 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035506704 -389.042621745 -389.042621745 Force two-norm initial, final = 0.95338 2.09572e-11 Force max component initial, final = 0.880078 1.7861e-11 Final line search alpha, max atom move = 1 1.7861e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64519 | 0.64519 | 0.64519 | 0.0 | 83.17 Neigh | 0.028999 | 0.028999 | 0.028999 | 0.0 | 3.74 Comm | 0.024745 | 0.024745 | 0.024745 | 0.0 | 3.19 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.14 Other | | 0.0756 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407938 -388.93454 -388.93454 380.37931 218.52265 126.00261 796.61266 -388.93454 0 408000 -388.94223 -388.94223 -17.01436 -5.6242457 -26.229504 -19.18933 -388.94223 0 408100 -388.94235 -388.94235 -7.9863361 -7.9408226 -10.32827 -5.6899159 -388.94235 0 408200 -388.94239 -388.94239 -8.1048122 -19.265262 -5.0849712 0.035797195 -388.94239 0 408300 -388.94243 -388.94243 -0.037426981 -0.87309799 -1.944515 2.7053321 -388.94243 0 408400 -388.94246 -388.94246 1.5693541 2.3559572 2.5891983 -0.23709327 -388.94246 0 408500 -388.94246 -388.94246 0.712725 0.29399978 0.47099481 1.3731804 -388.94246 0 408600 -388.94246 -388.94246 0.30164234 0.6792822 0.073100168 0.15254464 -388.94246 0 408700 -388.94246 -388.94246 -0.0010458698 0.024317228 -3.7336407e-05 -0.027417501 -388.94246 0 408800 -388.94246 -388.94246 0.00013525659 -2.089947e-05 0.00014509479 0.00028157446 -388.94246 0 408900 -388.94246 -388.94246 -1.8936511e-07 -6.5153074e-07 -1.4417212e-07 2.2760753e-07 -388.94246 0 409000 -388.94246 -388.94246 -4.6537602e-08 -2.5205372e-08 -4.1449605e-08 -7.295783e-08 -388.94246 0 409055 -388.94246 -388.94246 1.9030772e-08 2.9718328e-08 2.04705e-08 6.9034897e-09 -388.94246 0 Loop time of 0.815107 on 1 procs for 1117 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 = -388.93453615 -388.942456445 -388.942456445 Force two-norm initial, final = 1.03744 4.4019e-11 Force max component initial, final = 0.946576 3.53356e-11 Final line search alpha, max atom move = 1 3.53356e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61163 | 0.61163 | 0.61163 | 0.0 | 75.04 Neigh | 0.095408 | 0.095408 | 0.095408 | 0.0 | 11.70 Comm | 0.030119 | 0.030119 | 0.030119 | 0.0 | 3.70 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.13 Other | | 0.07672 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 272 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409055 -388.8434 -388.8434 380.51957 240.47097 127.2872 773.80054 -388.8434 0 409100 -388.85042 -388.85042 43.452168 34.57468 81.230847 14.550977 -388.85042 0 409200 -388.85099 -388.85099 1.2186345 -1.0093535 -0.38519424 5.0504512 -388.85099 0 409300 -388.851 -388.851 1.175002 1.3803588 0.98691181 1.1577355 -388.851 0 409400 -388.851 -388.851 0.00021447239 -0.0010778278 0.0031121486 -0.0013909036 -388.851 0 409500 -388.851 -388.851 -1.1125772e-06 8.3883946e-06 9.9278698e-06 -2.1653996e-05 -388.851 0 409600 -388.851 -388.851 3.4847413e-08 8.7506004e-09 3.8414813e-08 5.7376826e-08 -388.851 0 409601 -388.851 -388.851 6.2209006e-09 -1.2256621e-08 5.4310722e-08 -2.3391399e-08 -388.851 0 Loop time of 0.461291 on 1 procs for 546 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 = -388.843401397 -388.850995682 -388.850995682 Force two-norm initial, final = 1.01473 7.80832e-11 Force max component initial, final = 0.920038 6.46232e-11 Final line search alpha, max atom move = 1 6.46232e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37321 | 0.37321 | 0.37321 | 0.0 | 80.91 Neigh | 0.036311 | 0.036311 | 0.036311 | 0.0 | 7.87 Comm | 0.013958 | 0.013958 | 0.013958 | 0.0 | 3.03 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.11 Other | | 0.03717 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409601 -388.76615 -388.76615 355.79659 240.23401 114.77818 712.37759 -388.76615 0 409700 -388.77294 -388.77294 10.664144 9.725972 9.4992454 12.767214 -388.77294 0 409800 -388.773 -388.773 0.1586454 1.4722117 -0.068382679 -0.92789283 -388.773 0 409900 -388.773 -388.773 0.12801966 -0.80301677 0.88117662 0.30589913 -388.773 0 410000 -388.773 -388.773 0.19635679 0.74929843 -0.86776091 0.70753283 -388.773 0 410093 -388.773 -388.773 -0.0186861 -0.015889252 -0.024416509 -0.015752539 -388.773 0 Loop time of 0.638809 on 1 procs for 492 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.766154762 -388.773004969 -388.773004969 Force two-norm initial, final = 0.938724 3.95772e-05 Force max component initial, final = 0.847563 2.90734e-05 Final line search alpha, max atom move = 1 2.90734e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54938 | 0.54938 | 0.54938 | 0.0 | 86.00 Neigh | 0.037034 | 0.037034 | 0.037034 | 0.0 | 5.80 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 1.90 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.07 Other | | 0.03977 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 87 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410093 -388.70593 -388.70593 304.75337 220.41903 87.527566 606.31352 -388.70593 0 410100 -388.70922 -388.70922 6.9372948 29.753946 53.682838 -62.624899 -388.70922 0 410200 -388.71129 -388.71129 0.27752541 -0.30084883 0.75321485 0.38021021 -388.71129 0 410300 -388.71131 -388.71131 -0.97828411 -2.1921297 1.4255445 -2.1682671 -388.71131 0 410400 -388.71131 -388.71131 0.073903044 0.20587067 0.10177268 -0.085934214 -388.71131 0 410500 -388.71131 -388.71131 0.0017447574 9.3853288e-05 0.004293145 0.00084727394 -388.71131 0 410600 -388.71131 -388.71131 0.00066671211 0.00035064445 0.00084381036 0.00080568151 -388.71131 0 410625 -388.71131 -388.71131 -1.4868611e-06 7.9608615e-06 8.4016252e-06 -2.082307e-05 -388.71131 0 Loop time of 0.698484 on 1 procs for 532 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.705927584 -388.711308062 -388.711308062 Force two-norm initial, final = 0.802815 1.4408e-07 Force max component initial, final = 0.721852 3.64973e-08 Final line search alpha, max atom move = 1 3.64973e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56411 | 0.56411 | 0.56411 | 0.0 | 80.76 Neigh | 0.059916 | 0.059916 | 0.059916 | 0.0 | 8.58 Comm | 0.01319 | 0.01319 | 0.01319 | 0.0 | 1.89 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.07 Other | | 0.06066 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410625 -388.66183 -388.66183 253.34578 229.21873 53.92692 476.89169 -388.66183 0 410700 -388.66552 -388.66552 -5.18191 -3.2813697 -3.6109735 -8.6533869 -388.66552 0 410800 -388.66557 -388.66557 0.94079791 -0.42469139 1.5343574 1.7127277 -388.66557 0 410900 -388.66557 -388.66557 -0.00087406466 -0.015209008 -0.0049610356 0.01754785 -388.66557 0 411000 -388.66557 -388.66557 -0.00087471794 -0.0019631626 0.00016683168 -0.00082782294 -388.66557 0 411100 -388.66557 -388.66557 -9.6497952e-07 -5.0672547e-06 5.4961905e-07 1.6226971e-06 -388.66557 0 411180 -388.66557 -388.66557 -2.5895346e-09 -1.5643248e-08 -9.9987767e-09 1.7873421e-08 -388.66557 0 Loop time of 0.364269 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.661829443 -388.665570903 -388.665570903 Force two-norm initial, final = 0.654474 3.08945e-11 Force max component initial, final = 0.56811 2.12916e-11 Final line search alpha, max atom move = 1 2.12916e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28884 | 0.28884 | 0.28884 | 0.0 | 79.29 Neigh | 0.026731 | 0.026731 | 0.026731 | 0.0 | 7.34 Comm | 0.012837 | 0.012837 | 0.012837 | 0.0 | 3.52 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.14 Other | | 0.03527 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411180 -388.63385 -388.63385 197.8646 226.00773 23.494872 344.0912 -388.63385 0 411200 -388.63579 -388.63579 -4.0591676 -21.034725 9.740333 -0.88311081 -388.63579 0 411300 -388.63625 -388.63625 4.8760429 4.7535597 -1.2526169 11.127186 -388.63625 0 411400 -388.63626 -388.63626 3.7606352 1.2419666 7.1195802 2.9203588 -388.63626 0 411500 -388.63627 -388.63627 1.8045061 3.9971961 2.3651205 -0.94879822 -388.63627 0 411600 -388.63628 -388.63628 0.99151414 0.090007712 1.9504174 0.93411731 -388.63628 0 411700 -388.63628 -388.63628 0.039668995 -0.035425253 0.02000504 0.1344272 -388.63628 0 411800 -388.63628 -388.63628 0.089557908 0.072105232 0.14971905 0.046849443 -388.63628 0 411900 -388.63628 -388.63628 -0.0034213566 -0.046065186 0.015663429 0.020137686 -388.63628 0 412000 -388.63628 -388.63628 -3.929838e-05 -4.358215e-05 -2.5584744e-05 -4.8728244e-05 -388.63628 0 412050 -388.63628 -388.63628 1.31741e-05 9.2565436e-06 1.2685888e-05 1.7579868e-05 -388.63628 0 Loop time of 0.568784 on 1 procs for 870 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.633845314 -388.636279549 -388.636279549 Force two-norm initial, final = 0.505781 2.82691e-08 Force max component initial, final = 0.410125 2.09531e-08 Final line search alpha, max atom move = 1 2.09531e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47663 | 0.47663 | 0.47663 | 0.0 | 83.80 Neigh | 0.013303 | 0.013303 | 0.013303 | 0.0 | 2.34 Comm | 0.018654 | 0.018654 | 0.018654 | 0.0 | 3.28 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.14 Other | | 0.05927 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14544 ave 14544 max 14544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14544 Ave neighs/atom = 125.379 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412050 -388.62061 -388.62061 118.30089 150.26935 2.1099348 202.5234 -388.62061 0 412100 -388.62152 -388.62152 23.407262 12.438114 34.761782 23.021891 -388.62152 0 412200 -388.62157 -388.62157 0.3472938 0.94274325 -0.98773591 1.0868741 -388.62157 0 412300 -388.62157 -388.62157 -0.0024808109 -0.0018467108 -0.0010945301 -0.0045011917 -388.62157 0 412315 -388.62157 -388.62157 -0.00050536872 0.00099294259 0.00050486284 -0.0030139116 -388.62157 0 Loop time of 0.232275 on 1 procs for 265 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 = -388.62061348 -388.621570097 -388.621570097 Force two-norm initial, final = 0.307611 1.47228e-05 Force max component initial, final = 0.241505 3.59386e-06 Final line search alpha, max atom move = 1 3.59386e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17251 | 0.17251 | 0.17251 | 0.0 | 74.27 Neigh | 0.013057 | 0.013057 | 0.013057 | 0.0 | 5.62 Comm | 0.0067205 | 0.0067205 | 0.0067205 | 0.0 | 2.89 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.11 Other | | 0.03968 | | | 17.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 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 : 412315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412315 -388.61797 -388.61797 55.630262 73.578228 -4.9617742 98.274333 -388.61797 0 412400 -388.61816 -388.61816 2.1121199 0.91173406 1.9184582 3.5061674 -388.61816 0 412500 -388.61817 -388.61817 0.12300862 0.11514668 0.22379579 0.030083408 -388.61817 0 412600 -388.61817 -388.61817 0.013464654 0.030428986 0.0080675073 0.0018974689 -388.61817 0 412700 -388.61817 -388.61817 0.0091335448 0.0083953282 0.0068132273 0.012192079 -388.61817 0 412800 -388.61817 -388.61817 3.7433081e-07 3.6547497e-05 -2.1293434e-06 -3.3295161e-05 -388.61817 0 412820 -388.61817 -388.61817 1.3442425e-05 1.2799544e-05 1.5190389e-05 1.2337342e-05 -388.61817 0 Loop time of 0.517695 on 1 procs for 505 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61797 -388.61816641 -388.61816641 Force two-norm initial, final = 0.148304 2.79232e-08 Force max component initial, final = 0.117229 1.81252e-08 Final line search alpha, max atom move = 1 1.81252e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43439 | 0.43439 | 0.43439 | 0.0 | 83.91 Neigh | 0.024047 | 0.024047 | 0.024047 | 0.0 | 4.65 Comm | 0.027259 | 0.027259 | 0.027259 | 0.0 | 5.27 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.08 Other | | 0.03149 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412820 -388.62366 -388.62366 -30.216242 -56.92062 -13.54122 -20.186886 -388.62366 0 412900 -388.62372 -388.62372 1.2170872 2.0075908 1.5774618 0.066208942 -388.62372 0 413000 -388.62372 -388.62372 0.24408885 0.24301867 0.24710028 0.2421476 -388.62372 0 413100 -388.62372 -388.62372 0.0064708959 -0.011440911 -0.02414797 0.055001569 -388.62372 0 413200 -388.62372 -388.62372 -0.00012024374 0.00021806999 0.00048699804 -0.0010657993 -388.62372 0 413300 -388.62372 -388.62372 -1.4070814e-05 -6.4984197e-06 -2.2234297e-05 -1.3479724e-05 -388.62372 0 413301 -388.62372 -388.62372 2.3869627e-06 -5.9150644e-06 1.0976245e-05 2.0997071e-06 -388.62372 0 Loop time of 0.297142 on 1 procs for 481 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623663137 -388.623724446 -388.623724446 Force two-norm initial, final = 0.0762872 2.36829e-08 Force max component initial, final = 0.067911 1.3094e-08 Final line search alpha, max atom move = 1 1.3094e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25309 | 0.25309 | 0.25309 | 0.0 | 85.17 Neigh | 0.0038469 | 0.0038469 | 0.0038469 | 0.0 | 1.29 Comm | 0.009542 | 0.009542 | 0.009542 | 0.0 | 3.21 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.15 Other | | 0.03014 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 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 : 413301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413301 -388.63932 -388.63932 -104.48467 -143.77424 -21.763366 -147.9164 -388.63932 0 413400 -388.64014 -388.64014 7.2096197 5.5313426 8.502706 7.5948104 -388.64014 0 413500 -388.64015 -388.64015 -0.65314056 0.028226756 -1.2617396 -0.72590889 -388.64015 0 413600 -388.64016 -388.64016 -0.34245642 -1.0496867 0.25456326 -0.2322458 -388.64016 0 413700 -388.64016 -388.64016 -0.0016995111 -0.0024815077 -0.0015038842 -0.0011131415 -388.64016 0 413800 -388.64016 -388.64016 -0.00020955657 -8.6400265e-05 -0.00035675227 -0.00018551718 -388.64016 0 413900 -388.64016 -388.64016 -5.7198929e-05 -9.3643817e-05 -2.0203679e-05 -5.774929e-05 -388.64016 0 414000 -388.64016 -388.64016 -1.7961454e-07 5.929679e-07 -1.2387364e-06 1.0692487e-07 -388.64016 0 414100 -388.64016 -388.64016 2.9109074e-08 2.113174e-08 3.1580931e-08 3.461455e-08 -388.64016 0 Loop time of 0.535834 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63931856 -388.640155574 -388.640155574 Force two-norm initial, final = 0.254823 6.14954e-11 Force max component initial, final = 0.17646 4.12945e-11 Final line search alpha, max atom move = 1 4.12945e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44011 | 0.44011 | 0.44011 | 0.0 | 82.14 Neigh | 0.020201 | 0.020201 | 0.020201 | 0.0 | 3.77 Comm | 0.018255 | 0.018255 | 0.018255 | 0.0 | 3.41 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.14 Other | | 0.05639 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414100 -388.66812 -388.66812 -190.13564 -231.97978 -39.665252 -298.76187 -388.66812 0 414200 -388.67063 -388.67063 1.6161482 -0.50237313 4.4815026 0.86931509 -388.67063 0 414300 -388.67065 -388.67065 4.0145089 4.228127 3.2436311 4.5717686 -388.67065 0 414400 -388.67065 -388.67065 1.9713141 2.5944245 1.5502922 1.7692256 -388.67065 0 414500 -388.67065 -388.67065 -0.01942741 -0.0086831244 -0.10588748 0.056288377 -388.67065 0 414600 -388.67065 -388.67065 -0.00010308056 -0.0026207799 -0.00027969681 0.002591235 -388.67065 0 414700 -388.67065 -388.67065 -1.2521687e-05 -0.00019057338 -0.00019421361 0.00034722192 -388.67065 0 414800 -388.67065 -388.67065 1.6994778e-05 -1.4493874e-05 -0.00032643757 0.00039191578 -388.67065 0 414900 -388.67065 -388.67065 6.8371339e-08 -3.9481669e-07 -9.7107705e-07 1.5710078e-06 -388.67065 0 414996 -388.67065 -388.67065 -4.414142e-10 -8.4735624e-10 3.7639813e-09 -4.2408676e-09 -388.67065 0 Loop time of 0.735558 on 1 procs for 896 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.668119829 -388.670653788 -388.670653788 Force two-norm initial, final = 0.467311 6.92082e-12 Force max component initial, final = 0.356304 5.05774e-12 Final line search alpha, max atom move = 1 5.05774e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60167 | 0.60167 | 0.60167 | 0.0 | 81.80 Neigh | 0.029587 | 0.029587 | 0.029587 | 0.0 | 4.02 Comm | 0.025643 | 0.025643 | 0.025643 | 0.0 | 3.49 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.07769 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414996 -388.71349 -388.71349 -228.39247 -235.0234 -54.774867 -395.37913 -388.71349 0 415000 -388.71488 -388.71488 -293.60167 -189.3195 -747.64464 56.159123 -388.71488 0 415100 -388.71703 -388.71703 15.910567 11.342625 8.8003243 27.58875 -388.71703 0 415200 -388.71713 -388.71713 0.61055147 0.54055729 0.65797298 0.63312414 -388.71713 0 415300 -388.71713 -388.71713 0.064348837 0.052821775 0.075257052 0.064967686 -388.71713 0 415400 -388.71713 -388.71713 -0.00016473222 0.0020658549 4.5689152e-05 -0.0026057407 -388.71713 0 415500 -388.71713 -388.71713 -0.00011393521 -5.0954918e-05 -0.0001162958 -0.0001745549 -388.71713 0 415519 -388.71713 -388.71713 4.6869019e-05 5.6594989e-05 4.15568e-05 4.2455267e-05 -388.71713 0 Loop time of 0.37738 on 1 procs for 523 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.713494132 -388.717127996 -388.717127996 Force two-norm initial, final = 0.571745 9.79086e-08 Force max component initial, final = 0.471297 6.7437e-08 Final line search alpha, max atom move = 1 6.7437e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26508 | 0.26508 | 0.26508 | 0.0 | 70.24 Neigh | 0.064488 | 0.064488 | 0.064488 | 0.0 | 17.09 Comm | 0.014706 | 0.014706 | 0.014706 | 0.0 | 3.90 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.12 Other | | 0.03256 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 202 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415519 -388.77376 -388.77376 -257.4459 -212.55417 -75.606968 -484.17656 -388.77376 0 415600 -388.77844 -388.77844 -19.102136 -28.647306 -26.571464 -2.0876383 -388.77844 0 415700 -388.7785 -388.7785 -5.332405 -10.391107 -2.8176783 -2.7884302 -388.7785 0 415800 -388.77851 -388.77851 -2.7481781 -0.50180479 -3.1789986 -4.563731 -388.77851 0 415900 -388.77852 -388.77852 -3.6051461 2.3335906 0.97799275 -14.127022 -388.77852 0 416000 -388.77852 -388.77852 -0.51928716 -0.71867856 0.01662474 -0.85580765 -388.77852 0 416100 -388.77852 -388.77852 -0.3246383 0.42057785 -0.78199141 -0.61250134 -388.77852 0 416200 -388.77852 -388.77852 -0.50851629 -0.32964099 -0.71872533 -0.47718255 -388.77852 0 416300 -388.77852 -388.77852 -0.048009726 -0.056077957 -0.047752009 -0.040199211 -388.77852 0 416400 -388.77852 -388.77852 -3.8128591e-06 -1.2828953e-05 4.5374057e-06 -3.1470299e-06 -388.77852 0 416500 -388.77852 -388.77852 -3.6638898e-07 -4.8237005e-07 -3.6928544e-07 -2.4751146e-07 -388.77852 0 416588 -388.77852 -388.77852 -3.1878773e-09 -3.071809e-09 -4.0442837e-09 -2.4475391e-09 -388.77852 0 Loop time of 0.985021 on 1 procs for 1069 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 = -388.773758863 -388.778520975 -388.778520975 Force two-norm initial, final = 0.661661 8.08933e-12 Force max component initial, final = 0.576836 4.81482e-12 Final line search alpha, max atom move = 1 4.81482e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71863 | 0.71863 | 0.71863 | 0.0 | 72.96 Neigh | 0.10739 | 0.10739 | 0.10739 | 0.0 | 10.90 Comm | 0.055091 | 0.055091 | 0.055091 | 0.0 | 5.59 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.10 Other | | 0.1028 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416588 -388.84858 -388.84858 -312.17694 -249.78857 -106.80953 -579.93273 -388.84858 0 416600 -388.85317 -388.85317 -9.1327468 -11.365923 27.898134 -43.930452 -388.85317 0 416700 -388.85449 -388.85449 7.1474385 1.6653328 16.000951 3.7760314 -388.85449 0 416800 -388.85451 -388.85451 1.6529208 1.9363838 2.7175295 0.3048492 -388.85451 0 416900 -388.85451 -388.85451 3.0579328 1.224409 2.8899316 5.0594577 -388.85451 0 417000 -388.85452 -388.85452 0.17745895 -0.30545993 0.24259177 0.59524503 -388.85452 0 417100 -388.85452 -388.85452 -0.13599716 -0.36526682 0.042037337 -0.084761993 -388.85452 0 417200 -388.85452 -388.85452 -0.1285121 -0.47403305 0.39760036 -0.30910363 -388.85452 0 417300 -388.85452 -388.85452 -0.039876664 0.043702887 -0.070472876 -0.092860003 -388.85452 0 417400 -388.85452 -388.85452 -0.010417271 -0.0084857845 -0.010972907 -0.011793122 -388.85452 0 417500 -388.85452 -388.85452 0.00013846828 0.00011975987 0.00016344958 0.00013219538 -388.85452 0 417600 -388.85452 -388.85452 -6.5522719e-07 -5.9313223e-07 -7.7490853e-07 -5.9764081e-07 -388.85452 0 417694 -388.85452 -388.85452 4.5435865e-09 8.6702516e-09 8.6174358e-09 -3.6569278e-09 -388.85452 0 Loop time of 0.815741 on 1 procs for 1106 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.848577142 -388.854519137 -388.854519137 Force two-norm initial, final = 0.793156 1.63992e-11 Force max component initial, final = 0.690523 1.03184e-11 Final line search alpha, max atom move = 1 1.03184e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64086 | 0.64086 | 0.64086 | 0.0 | 78.56 Neigh | 0.054175 | 0.054175 | 0.054175 | 0.0 | 6.64 Comm | 0.024988 | 0.024988 | 0.024988 | 0.0 | 3.06 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.12 Other | | 0.09449 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14631 ave 14631 max 14631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14631 Ave neighs/atom = 126.129 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417694 -388.9362 -388.9362 -355.56817 -260.97009 -115.07606 -690.65835 -388.9362 0 417700 -388.94097 -388.94097 -90.500424 -86.67392 -160.57156 -24.255794 -388.94097 0 417800 -388.94348 -388.94348 -0.62780011 -0.62509644 -0.65761282 -0.60069107 -388.94348 0 417900 -388.94351 -388.94351 2.1010014 1.7405396 2.31061 2.2518547 -388.94351 0 418000 -388.94351 -388.94351 -0.0059090817 -0.014348103 0.015000515 -0.018379658 -388.94351 0 418100 -388.94351 -388.94351 -8.2633012e-06 2.3987023e-05 -4.1848536e-05 -6.9283902e-06 -388.94351 0 418200 -388.94351 -388.94351 5.8961953e-07 6.1296444e-07 5.4058224e-07 6.1531193e-07 -388.94351 0 418300 -388.94351 -388.94351 -4.7930697e-09 -2.1064583e-12 -2.4759929e-09 -1.190111e-08 -388.94351 0 418333 -388.94351 -388.94351 -5.1190194e-09 -1.3104035e-08 -1.2508464e-08 1.0255441e-08 -388.94351 0 Loop time of 0.396832 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.936204159 -388.943512664 -388.943512664 Force two-norm initial, final = 0.922265 2.50197e-11 Force max component initial, final = 0.821861 1.55841e-11 Final line search alpha, max atom move = 1 1.55841e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32214 | 0.32214 | 0.32214 | 0.0 | 81.18 Neigh | 0.020917 | 0.020917 | 0.020917 | 0.0 | 5.27 Comm | 0.013585 | 0.013585 | 0.013585 | 0.0 | 3.42 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.13 Other | | 0.03955 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418333 -389.0352 -389.0352 -370.25001 -243.0164 -112.42593 -755.30771 -389.0352 0 418400 -389.04304 -389.04304 36.941693 37.008 36.262841 37.554238 -389.04304 0 418500 -389.04319 -389.04319 -0.97269895 0.2745306 -1.5530673 -1.6395601 -389.04319 0 418600 -389.04319 -389.04319 -1.1167866 -0.26250558 -0.82752502 -2.2603292 -389.04319 0 418700 -389.04319 -389.04319 -0.50356554 -0.62059183 -0.47305584 -0.41704895 -389.04319 0 418800 -389.04319 -389.04319 0.27216154 0.54485129 0.33165702 -0.060023688 -389.04319 0 418900 -389.04319 -389.04319 0.70638035 0.83821883 0.52020533 0.76071689 -389.04319 0 419000 -389.04319 -389.04319 0.2004445 0.15174499 0.19310983 0.25647868 -389.04319 0 419100 -389.04319 -389.04319 0.0065639711 -0.0036222436 -0.060504019 0.083818176 -389.04319 0 419200 -389.04319 -389.04319 0.0018721927 0.020163873 0.0081045415 -0.022651836 -389.04319 0 419300 -389.04319 -389.04319 -3.6002392e-05 0.00020740003 5.8912686e-05 -0.00037431989 -389.04319 0 419400 -389.04319 -389.04319 0.00017619601 0.00034520798 2.8864161e-05 0.00015451589 -389.04319 0 419500 -389.04319 -389.04319 1.0137143e-08 1.3712552e-09 7.2528895e-09 2.1787285e-08 -389.04319 0 419509 -389.04319 -389.04319 6.6589142e-10 5.3620348e-09 -5.5854671e-09 2.2211065e-09 -389.04319 0 Loop time of 0.956018 on 1 procs for 1176 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035198614 -389.043191381 -389.043191381 Force two-norm initial, final = 0.988803 2.45068e-11 Force max component initial, final = 0.898191 6.63691e-12 Final line search alpha, max atom move = 1 6.63691e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80358 | 0.80358 | 0.80358 | 0.0 | 84.05 Neigh | 0.028111 | 0.028111 | 0.028111 | 0.0 | 2.94 Comm | 0.02623 | 0.02623 | 0.02623 | 0.0 | 2.74 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.11 Other | | 0.09683 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 85 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419509 -389.14038 -389.14038 -354.91428 -187.78783 -92.586903 -784.3681 -389.14038 0 419600 -389.14835 -389.14835 23.459433 19.338556 26.622107 24.417637 -389.14835 0 419700 -389.14836 -389.14836 0.98433748 0.69957218 1.2006044 1.0528359 -389.14836 0 419800 -389.14836 -389.14836 0.12463454 -0.067823162 -0.13141502 0.5731418 -389.14836 0 419900 -389.14836 -389.14836 -0.54085892 -0.97646364 -0.30744328 -0.33866983 -389.14836 0 420000 -389.14836 -389.14836 0.0039632909 -0.018566018 0.036358884 -0.0059029935 -389.14836 0 420100 -389.14836 -389.14836 -0.0083676933 -0.013026961 -0.0018779901 -0.010198129 -389.14836 0 420200 -389.14836 -389.14836 -9.7322816e-05 -0.00040928451 0.00013487342 -1.755736e-05 -389.14836 0 420300 -389.14836 -389.14836 -4.3061577e-07 -1.9422997e-06 7.4374829e-07 -9.3295855e-08 -389.14836 0 420400 -389.14836 -389.14836 4.237394e-09 1.5927288e-08 1.4804688e-08 -1.8019794e-08 -389.14836 0 420481 -389.14836 -389.14836 -1.9435523e-09 -2.8387912e-09 2.3247729e-10 -3.2243429e-09 -389.14836 0 Loop time of 0.598161 on 1 procs for 972 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140379159 -389.148363908 -389.148363908 Force two-norm initial, final = 1.00195 5.5724e-12 Force max component initial, final = 0.932138 3.83268e-12 Final line search alpha, max atom move = 1 3.83268e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49129 | 0.49129 | 0.49129 | 0.0 | 82.13 Neigh | 0.023301 | 0.023301 | 0.023301 | 0.0 | 3.90 Comm | 0.020509 | 0.020509 | 0.020509 | 0.0 | 3.43 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.14 Other | | 0.06207 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420481 -389.24323 -389.24323 -336.01915 -163.66046 -85.909047 -758.48795 -389.24323 0 420500 -389.24956 -389.24956 -5.3123764 -0.13489418 -13.675162 -2.1270726 -389.24956 0 420600 -389.25026 -389.25026 1.4563785 3.321265 0.020126024 1.0277444 -389.25026 0 420700 -389.25027 -389.25027 5.210693 -0.77057813 6.4357493 9.9669079 -389.25027 0 420800 -389.25028 -389.25028 0.7822547 1.4406761 0.97340395 -0.067315991 -389.25028 0 420900 -389.25028 -389.25028 0.62582841 0.76640813 0.61911841 0.49195869 -389.25028 0 421000 -389.25028 -389.25028 6.7620447e-05 0.00021278423 -0.00012873266 0.00011880977 -389.25028 0 421100 -389.25028 -389.25028 2.1903428e-06 -6.7674371e-06 8.586387e-06 4.7520785e-06 -389.25028 0 421200 -389.25028 -389.25028 6.804516e-09 1.0493147e-07 -7.8643261e-08 -5.8746611e-09 -389.25028 0 421205 -389.25028 -389.25028 -5.6415241e-09 -6.4611891e-09 -4.294596e-09 -6.1687873e-09 -389.25028 0 Loop time of 0.487179 on 1 procs for 724 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243231487 -389.250280802 -389.250280802 Force two-norm initial, final = 0.96382 2.1246e-11 Force max component initial, final = 0.900853 7.66888e-12 Final line search alpha, max atom move = 1 7.66888e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38338 | 0.38338 | 0.38338 | 0.0 | 78.69 Neigh | 0.037198 | 0.037198 | 0.037198 | 0.0 | 7.64 Comm | 0.017308 | 0.017308 | 0.017308 | 0.0 | 3.55 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.13 Other | | 0.04851 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421205 -389.33251 -389.33251 -308.27765 -159.31561 -90.277975 -675.23936 -389.33251 0 421300 -389.33811 -389.33811 -0.061171129 0.55716282 -1.1096996 0.3690234 -389.33811 0 421400 -389.33813 -389.33813 -0.93230601 -0.69871768 -0.66829856 -1.4299018 -389.33813 0 421500 -389.33813 -389.33813 -0.54345526 -0.77266679 -1.073453 0.21575403 -389.33813 0 421600 -389.33813 -389.33813 0.03496494 0.014766708 -0.29882464 0.38895275 -389.33813 0 421700 -389.33813 -389.33813 0.001803241 0.010978569 -0.014819738 0.0092508913 -389.33813 0 421800 -389.33813 -389.33813 1.8234619e-05 0.000376596 -0.00010402056 -0.00021787158 -389.33813 0 421900 -389.33813 -389.33813 1.3284699e-05 1.5110026e-05 1.5605834e-05 9.1382382e-06 -389.33813 0 421995 -389.33813 -389.33813 -6.229057e-08 -7.8078155e-08 -5.3475778e-08 -5.5317776e-08 -389.33813 0 Loop time of 0.480051 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332514539 -389.338129339 -389.338129339 Force two-norm initial, final = 0.86493 1.31477e-10 Force max component initial, final = 0.801579 9.26326e-11 Final line search alpha, max atom move = 1 9.26326e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38932 | 0.38932 | 0.38932 | 0.0 | 81.10 Neigh | 0.025997 | 0.025997 | 0.025997 | 0.0 | 5.42 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 3.42 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.13 Other | | 0.04758 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421995 -389.39717 -389.39717 -251.33437 -102.95019 -99.78111 -551.2718 -389.39717 0 422000 -389.39964 -389.39964 108.07804 -42.530015 -2.0288702 368.79299 -389.39964 0 422100 -389.40085 -389.40085 3.3765589 11.439787 0.28912862 -1.5992386 -389.40085 0 422200 -389.40086 -389.40086 1.7841896 3.547905 3.6016066 -1.7969427 -389.40086 0 422300 -389.40087 -389.40087 1.8109092 1.3336778 0.8867577 3.2122921 -389.40087 0 422400 -389.40087 -389.40087 0.14699311 0.15705719 0.31137603 -0.027453903 -389.40087 0 422500 -389.40087 -389.40087 -0.016053415 -0.025160004 -0.015882602 -0.0071176392 -389.40087 0 422600 -389.40087 -389.40087 -0.00079056784 0.011091479 -0.0035747227 -0.0098884599 -389.40087 0 422700 -389.40087 -389.40087 -9.2149326e-05 0.00039009007 -0.000325288 -0.00034125005 -389.40087 0 422800 -389.40087 -389.40087 -4.5056992e-05 -4.7297677e-05 -4.4837961e-05 -4.3035338e-05 -389.40087 0 422900 -389.40087 -389.40087 5.0840338e-09 1.3788004e-08 -2.3027031e-09 3.7668003e-09 -389.40087 0 422977 -389.40087 -389.40087 -4.1277783e-09 -7.5579936e-09 -6.115622e-09 1.2902807e-09 -389.40087 0 Loop time of 0.81856 on 1 procs for 982 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397170948 -389.400874212 -389.400874212 Force two-norm initial, final = 0.703507 1.52224e-11 Force max component initial, final = 0.654144 8.96357e-12 Final line search alpha, max atom move = 1 8.96357e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66371 | 0.66371 | 0.66371 | 0.0 | 81.08 Neigh | 0.024265 | 0.024265 | 0.024265 | 0.0 | 2.96 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 5.23 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.12 Other | | 0.08667 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422977 -389.4273 -389.4273 -93.368622 18.577155 -68.920714 -229.76231 -389.4273 0 423000 -389.42777 -389.42777 2.2865897 5.0380229 0.54101527 1.2807311 -389.42777 0 423100 -389.4278 -389.4278 0.033692163 0.18681796 -0.001176826 -0.084564648 -389.4278 0 423200 -389.4278 -389.4278 0.06173088 -0.0090450708 0.57355461 -0.3793169 -389.4278 0 423216 -389.4278 -389.4278 0.043166319 0.042134718 0.029979562 0.057384677 -389.4278 0 Loop time of 0.166443 on 1 procs for 239 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42730119 -389.427804537 -389.427804537 Force two-norm initial, final = 0.294106 0.000129446 Force max component initial, final = 0.272546 6.80772e-05 Final line search alpha, max atom move = 1 6.80772e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13187 | 0.13187 | 0.13187 | 0.0 | 79.23 Neigh | 0.011586 | 0.011586 | 0.011586 | 0.0 | 6.96 Comm | 0.0058525 | 0.0058525 | 0.0058525 | 0.0 | 3.52 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.03 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.15 Other | | 0.01684 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 423216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423216 -389.41401 -389.41401 62.726745 77.291738 -22.94301 133.83151 -389.41401 0 423300 -389.41432 -389.41432 -0.058515895 -0.22998931 0.21315078 -0.15870915 -389.41432 0 423400 -389.41432 -389.41432 0.11684041 0.1590925 0.068982903 0.12244582 -389.41432 0 423500 -389.41432 -389.41432 0.059642808 0.14036138 0.076229111 -0.03766207 -389.41432 0 423600 -389.41432 -389.41432 -0.0023916596 -0.0085278578 -0.001505785 0.0028586639 -389.41432 0 423700 -389.41432 -389.41432 1.9207122e-05 -0.00058805201 0.0002740388 0.00037163457 -389.41432 0 423800 -389.41432 -389.41432 -2.7804445e-06 -3.8607968e-06 -2.7138916e-06 -1.7666452e-06 -389.41432 0 423900 -389.41432 -389.41432 -7.6336874e-08 -7.3245355e-08 -7.4203927e-08 -8.1561341e-08 -389.41432 0 424000 -389.41432 -389.41432 1.6096965e-09 6.3722031e-09 1.6263528e-08 -1.7806642e-08 -389.41432 0 424028 -389.41432 -389.41432 -4.3639944e-09 -1.2948939e-09 2.8544544e-09 -1.4651544e-08 -389.41432 0 Loop time of 0.518547 on 1 procs for 812 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414006724 -389.414319816 -389.414319816 Force two-norm initial, final = 0.196922 1.86658e-11 Force max component initial, final = 0.158733 1.73772e-11 Final line search alpha, max atom move = 1 1.73772e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43905 | 0.43905 | 0.43905 | 0.0 | 84.67 Neigh | 0.0053124 | 0.0053124 | 0.0053124 | 0.0 | 1.02 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 3.29 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.15 Other | | 0.05622 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 424028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424028 -389.36792 -389.36792 177.66766 94.705161 24.093268 414.20456 -389.36792 0 424100 -389.37028 -389.37028 -0.64979271 -2.0983835 3.0626328 -2.9136274 -389.37028 0 424200 -389.37029 -389.37029 -1.1101675 -1.1019002 -0.63263956 -1.5959627 -389.37029 0 424300 -389.37029 -389.37029 -1.2381073 -2.2630177 -0.70708886 -0.74421527 -389.37029 0 424400 -389.3703 -389.3703 -0.49289569 -1.1286233 -0.53788118 0.18781744 -389.3703 0 424500 -389.3703 -389.3703 -0.27600177 -0.20759247 0.21676496 -0.8371778 -389.3703 0 424600 -389.3703 -389.3703 -0.52596898 -0.86961805 -0.34806645 -0.36022244 -389.3703 0 424700 -389.3703 -389.3703 -0.21710079 -0.082595746 -0.30567875 -0.26302788 -389.3703 0 424800 -389.3703 -389.3703 -0.02208149 -0.014429663 -0.027370266 -0.024444539 -389.3703 0 424900 -389.3703 -389.3703 7.7665167e-06 1.8994868e-05 5.2362537e-05 -4.8057855e-05 -389.3703 0 424979 -389.3703 -389.3703 -1.2750978e-06 2.7720754e-06 4.1821516e-05 -4.8418884e-05 -389.3703 0 Loop time of 0.709909 on 1 procs for 951 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367915845 -389.370295771 -389.370295771 Force two-norm initial, final = 0.535902 7.67159e-08 Force max component initial, final = 0.491312 5.74256e-08 Final line search alpha, max atom move = 1 5.74256e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57259 | 0.57259 | 0.57259 | 0.0 | 80.66 Neigh | 0.023006 | 0.023006 | 0.023006 | 0.0 | 3.24 Comm | 0.032418 | 0.032418 | 0.032418 | 0.0 | 4.57 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.12 Other | | 0.08086 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424979 -389.30208 -389.30208 211.51194 72.410692 53.928788 508.19633 -389.30208 0 425000 -389.30509 -389.30509 -16.085346 26.70589 -12.312433 -62.649495 -389.30509 0 425100 -389.30536 -389.30536 -10.478899 -3.7827129 -11.081165 -16.57282 -389.30536 0 425200 -389.30537 -389.30537 0.62321179 0.18941545 1.8062223 -0.12600236 -389.30537 0 425300 -389.30537 -389.30537 0.83526439 1.3600178 0.57962919 0.56614623 -389.30537 0 425400 -389.30537 -389.30537 0.51935315 0.87327891 0.44752908 0.23725146 -389.30537 0 425500 -389.30537 -389.30537 0.065232964 -0.018244556 -0.032993296 0.24693674 -389.30537 0 425600 -389.30537 -389.30537 0.075115914 0.088863401 0.040983408 0.095500934 -389.30537 0 425700 -389.30537 -389.30537 0.0023622134 0.0015003759 0.0034159111 0.0021703531 -389.30537 0 425800 -389.30537 -389.30537 6.2833395e-07 2.0551559e-07 5.1342322e-06 -3.4547459e-06 -389.30537 0 425900 -389.30537 -389.30537 -3.0470904e-08 -4.9491966e-08 1.5329671e-07 -1.9521746e-07 -389.30537 0 425954 -389.30537 -389.30537 1.0618038e-09 -1.5643628e-08 5.2228047e-09 1.3606235e-08 -389.30537 0 Loop time of 0.8457 on 1 procs for 975 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302077371 -389.305372158 -389.305372158 Force two-norm initial, final = 0.648302 2.55186e-11 Force max component initial, final = 0.60293 1.85664e-11 Final line search alpha, max atom move = 1 1.85664e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68405 | 0.68405 | 0.68405 | 0.0 | 80.89 Neigh | 0.05757 | 0.05757 | 0.05757 | 0.0 | 6.81 Comm | 0.022717 | 0.022717 | 0.022717 | 0.0 | 2.69 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.11 Other | | 0.08024 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425954 -389.22321 -389.22321 239.36869 63.130126 82.584747 572.3912 -389.22321 0 426000 -389.22699 -389.22699 -3.0491166 -4.7278875 0.33807984 -4.7575421 -389.22699 0 426100 -389.22707 -389.22707 -0.36680668 -0.47356055 -0.35559585 -0.27126364 -389.22707 0 426200 -389.22707 -389.22707 -0.3294578 -0.09708041 -0.42681238 -0.46448062 -389.22707 0 426300 -389.22707 -389.22707 -0.61648079 -0.55912436 -0.95713043 -0.33318758 -389.22707 0 426400 -389.22707 -389.22707 -0.0039107897 0.008090228 0.0062963256 -0.026118923 -389.22707 0 426500 -389.22707 -389.22707 0.0052179008 0.025961907 0.011648942 -0.021957147 -389.22707 0 426600 -389.22707 -389.22707 -0.002753585 -0.0053358231 -0.0045824142 0.0016574822 -389.22707 0 426700 -389.22707 -389.22707 -0.006091062 -0.0125917 -0.011546825 0.0058653385 -389.22707 0 426800 -389.22707 -389.22707 -3.6706778e-07 -2.4005412e-05 -1.7246959e-05 4.0151168e-05 -389.22707 0 426900 -389.22707 -389.22707 7.0756661e-10 7.4311417e-09 -3.6268091e-09 -1.6816327e-09 -389.22707 0 426953 -389.22707 -389.22707 3.772528e-09 3.4856438e-10 7.8322499e-09 3.1367696e-09 -389.22707 0 Loop time of 0.730409 on 1 procs for 999 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.223208835 -389.227069501 -389.227069501 Force two-norm initial, final = 0.726461 1.31891e-11 Force max component initial, final = 0.679264 9.29788e-12 Final line search alpha, max atom move = 1 9.29788e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60649 | 0.60649 | 0.60649 | 0.0 | 83.03 Neigh | 0.022746 | 0.022746 | 0.022746 | 0.0 | 3.11 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 3.01 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.13 Other | | 0.07803 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426953 -389.16889 -389.16889 168.61931 27.596809 73.584236 404.67688 -389.16889 0 427000 -389.17056 -389.17056 9.3933234 5.7744913 23.787931 -1.3824526 -389.17056 0 427100 -389.17061 -389.17061 0.42194246 -0.031654354 0.084735482 1.2127462 -389.17061 0 427200 -389.17061 -389.17061 1.5119482 1.3902334 2.3852461 0.7603652 -389.17061 0 427300 -389.17061 -389.17061 0.45453576 -0.18887749 1.3169904 0.23549436 -389.17061 0 427400 -389.17061 -389.17061 -0.020299269 -0.018736504 -0.021601845 -0.020559458 -389.17061 0 427500 -389.17061 -389.17061 -0.0058920506 -0.0046397267 -0.0064497527 -0.0065866724 -389.17061 0 427600 -389.17061 -389.17061 8.0962929e-05 8.7905582e-05 8.0553834e-05 7.442937e-05 -389.17061 0 427700 -389.17061 -389.17061 -2.3784684e-08 7.4265456e-07 -1.6255612e-07 -6.5145249e-07 -389.17061 0 427800 -389.17061 -389.17061 -1.8148545e-09 5.1361645e-09 -2.1072698e-08 1.049197e-08 -389.17061 0 427846 -389.17061 -389.17061 -7.2775472e-10 1.5935148e-09 -3.4369684e-10 -3.4330821e-09 -389.17061 0 Loop time of 0.748484 on 1 procs for 893 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168888429 -389.170609817 -389.170609817 Force two-norm initial, final = 0.509495 4.90906e-12 Force max component initial, final = 0.480383 4.07487e-12 Final line search alpha, max atom move = 1 4.07487e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62417 | 0.62417 | 0.62417 | 0.0 | 83.39 Neigh | 0.024565 | 0.024565 | 0.024565 | 0.0 | 3.28 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 2.61 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.11 Other | | 0.0792 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 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 : 427846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427846 -389.07749 -389.07749 293.56698 99.371051 125.04868 656.28122 -389.07749 0 427900 -389.08227 -389.08227 -11.680712 -6.1452566 -11.703088 -17.193792 -389.08227 0 428000 -389.0824 -389.0824 5.2697199 5.3551317 3.3503981 7.10363 -389.0824 0 428100 -389.08241 -389.08241 0.3159757 0.067244138 0.50564564 0.37503733 -389.08241 0 428200 -389.08241 -389.08241 -0.019452351 -0.019651915 -0.025104475 -0.013600663 -389.08241 0 428300 -389.08241 -389.08241 -4.6899395e-05 -0.00051122419 -0.00020630605 0.00057683206 -389.08241 0 428400 -389.08241 -389.08241 -5.3920693e-09 -2.0668906e-05 8.7719332e-06 1.1880796e-05 -389.08241 0 428500 -389.08241 -389.08241 5.7940946e-08 3.1697174e-07 6.9229403e-09 -1.5007184e-07 -389.08241 0 428563 -389.08241 -389.08241 -2.0107855e-09 -5.0961086e-09 -5.7859676e-09 4.8497197e-09 -389.08241 0 Loop time of 0.485954 on 1 procs for 717 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077488336 -389.082406112 -389.082406112 Force two-norm initial, final = 0.8385 1.75726e-11 Force max component initial, final = 0.779239 6.87322e-12 Final line search alpha, max atom move = 1 6.87322e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39262 | 0.39262 | 0.39262 | 0.0 | 80.79 Neigh | 0.025873 | 0.025873 | 0.025873 | 0.0 | 5.32 Comm | 0.016589 | 0.016589 | 0.016589 | 0.0 | 3.41 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.13 Other | | 0.05012 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428563 -388.99554 -388.99554 307.24481 128.50453 142.58382 650.64607 -388.99554 0 428600 -389 -389 66.408888 113.74474 58.537226 26.944701 -389 0 428700 -389.00029 -389.00029 -4.6500412 -4.3560324 -6.6061607 -2.9879304 -389.00029 0 428800 -389.00031 -389.00031 -9.1697526 -8.3710018 -15.049739 -4.0885164 -389.00031 0 428900 -389.00033 -389.00033 -5.8122461 -2.564542 -7.9207842 -6.9514121 -389.00033 0 429000 -389.00035 -389.00035 0.21053384 3.0578888 -0.83575235 -1.590535 -389.00035 0 429100 -389.00035 -389.00035 -0.37132614 -0.725584 -0.030882847 -0.35751158 -389.00035 0 429200 -389.00035 -389.00035 -0.071007967 -0.75085575 0.13849824 0.39933361 -389.00035 0 429300 -389.00035 -389.00035 -0.095573575 -0.19053925 -0.012033711 -0.084147758 -389.00035 0 429400 -389.00035 -389.00035 -0.00082156616 0.00029014602 -0.00091139295 -0.0018434516 -389.00035 0 429500 -389.00035 -389.00035 4.1087121e-06 -5.6986064e-06 1.8012768e-05 1.1974212e-08 -389.00035 0 429600 -389.00035 -389.00035 2.2775178e-09 5.95829e-08 -6.4835947e-09 -4.6266752e-08 -389.00035 0 429700 -389.00035 -389.00035 2.4824617e-08 2.4385113e-08 1.7539996e-08 3.2548741e-08 -389.00035 0 429718 -389.00035 -389.00035 8.6797419e-10 8.0814309e-10 1.6853014e-09 1.1047807e-10 -389.00035 0 Loop time of 0.786489 on 1 procs for 1155 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995536667 -389.000350346 -389.000350346 Force two-norm initial, final = 0.838189 4.24081e-12 Force max component initial, final = 0.772881 2.00302e-12 Final line search alpha, max atom move = 1 2.00302e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64231 | 0.64231 | 0.64231 | 0.0 | 81.67 Neigh | 0.035437 | 0.035437 | 0.035437 | 0.0 | 4.51 Comm | 0.0266 | 0.0266 | 0.0266 | 0.0 | 3.38 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.03 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.14 Other | | 0.08081 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429718 -388.92628 -388.92628 283.25192 123.26127 127.25185 599.24264 -388.92628 0 429800 -388.93039 -388.93039 -2.7119396 -0.14738824 -1.1278333 -6.8605974 -388.93039 0 429900 -388.93041 -388.93041 -1.8471645 -3.7676189 1.6576295 -3.431504 -388.93041 0 430000 -388.93042 -388.93042 -1.175606 -1.3154364 -2.1419253 -0.069456436 -388.93042 0 430100 -388.93042 -388.93042 -0.95800916 -2.3099045 -0.7069949 0.14287186 -388.93042 0 430200 -388.93042 -388.93042 -0.062038069 -0.063013582 -0.054574276 -0.068526349 -388.93042 0 430300 -388.93042 -388.93042 -7.2820939e-05 -0.00095726458 0.00030311634 0.00043568542 -388.93042 0 430400 -388.93042 -388.93042 -6.2156344e-06 -5.9198781e-06 -7.0338881e-06 -5.693137e-06 -388.93042 0 430425 -388.93042 -388.93042 -4.9146338e-08 -2.0297156e-07 -1.0525489e-07 1.6078744e-07 -388.93042 0 Loop time of 0.530245 on 1 procs for 707 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 = -388.926283262 -388.930420253 -388.930420253 Force two-norm initial, final = 0.769901 1.41483e-09 Force max component initial, final = 0.71217 3.35774e-10 Final line search alpha, max atom move = 1 3.35774e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41101 | 0.41101 | 0.41101 | 0.0 | 77.51 Neigh | 0.036038 | 0.036038 | 0.036038 | 0.0 | 6.80 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 4.79 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.03 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.13 Other | | 0.05697 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430425 -388.87228 -388.87228 235.72916 117.65488 89.364794 500.1678 -388.87228 0 430500 -388.87519 -388.87519 6.3311586 8.1963644 4.398206 6.3989052 -388.87519 0 430600 -388.87523 -388.87523 1.8270372 2.6206212 2.3520554 0.50843512 -388.87523 0 430700 -388.87524 -388.87524 3.23932 1.421616 6.3304682 1.9658758 -388.87524 0 430800 -388.87524 -388.87524 0.58363404 -0.057712598 0.76176689 1.0468478 -388.87524 0 430900 -388.87524 -388.87524 0.31962944 0.59084798 0.090480247 0.2775601 -388.87524 0 431000 -388.87524 -388.87524 0.5472847 0.78596971 0.98327926 -0.12739488 -388.87524 0 431100 -388.87524 -388.87524 0.29708739 0.60806101 0.010852245 0.27234892 -388.87524 0 431200 -388.87524 -388.87524 0.0058779295 0.004014586 0.024694159 -0.011074956 -388.87524 0 431300 -388.87524 -388.87524 -6.7698415e-05 -0.00030700444 -2.0144551e-05 0.00012405375 -388.87524 0 431400 -388.87524 -388.87524 -1.8655513e-08 -7.9823414e-09 6.9069208e-08 -1.1705341e-07 -388.87524 0 431435 -388.87524 -388.87524 -2.2996973e-07 -3.7936716e-07 -1.6132467e-07 -1.4921735e-07 -388.87524 0 Loop time of 0.904428 on 1 procs for 1010 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872281003 -388.875240983 -388.875240983 Force two-norm initial, final = 0.64182 8.31048e-10 Force max component initial, final = 0.594712 4.51235e-10 Final line search alpha, max atom move = 1 4.51235e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73337 | 0.73337 | 0.73337 | 0.0 | 81.09 Neigh | 0.028034 | 0.028034 | 0.028034 | 0.0 | 3.10 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 2.56 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.10 Other | | 0.1187 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431435 -388.83313 -388.83313 179.79407 105.39672 47.965185 386.0203 -388.83313 0 431500 -388.83486 -388.83486 -21.437069 -39.309802 9.5970445 -34.59845 -388.83486 0 431600 -388.83493 -388.83493 -0.73914989 -0.23976088 0.019926544 -1.9976153 -388.83493 0 431700 -388.83493 -388.83493 -0.54164394 -0.71701528 -1.137804 0.22988744 -388.83493 0 431800 -388.83493 -388.83493 -0.17343408 -0.20876304 -0.15503552 -0.15650368 -388.83493 0 431900 -388.83493 -388.83493 0.028374654 0.01662809 0.034890956 0.033604917 -388.83493 0 432000 -388.83493 -388.83493 -8.598231e-05 -9.9613134e-05 -7.2167765e-05 -8.6166031e-05 -388.83493 0 432057 -388.83493 -388.83493 -4.5956689e-07 -9.2262118e-06 2.0109531e-06 5.836558e-06 -388.83493 0 Loop time of 0.577791 on 1 procs for 622 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 = -388.833129 -388.834933065 -388.834933065 Force two-norm initial, final = 0.495335 3.65052e-08 Force max component initial, final = 0.45918 1.09775e-08 Final line search alpha, max atom move = 1 1.09775e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46696 | 0.46696 | 0.46696 | 0.0 | 80.82 Neigh | 0.039011 | 0.039011 | 0.039011 | 0.0 | 6.75 Comm | 0.015682 | 0.015682 | 0.015682 | 0.0 | 2.71 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.10 Other | | 0.05542 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432057 -388.80765 -388.80765 134.67754 108.30612 15.596456 280.13004 -388.80765 0 432100 -388.80855 -388.80855 -4.8228624 -7.2930227 -1.5847877 -5.5907768 -388.80855 0 432200 -388.80861 -388.80861 -0.11839616 -0.34017089 -0.27256742 0.25754983 -388.80861 0 432300 -388.80861 -388.80861 -0.54283733 -1.1365022 -0.25048848 -0.24152133 -388.80861 0 432400 -388.80861 -388.80861 -0.065825397 -0.083752507 -0.10159492 -0.012128764 -388.80861 0 432500 -388.80861 -388.80861 -0.010815915 -0.0013969778 0.01187002 -0.042920787 -388.80861 0 432600 -388.80861 -388.80861 -8.1973183e-07 -2.157114e-05 2.8836387e-05 -9.7244428e-06 -388.80861 0 432700 -388.80861 -388.80861 2.956445e-06 -2.7102181e-06 7.7468403e-06 3.8327127e-06 -388.80861 0 432800 -388.80861 -388.80861 1.256083e-07 1.1591229e-07 1.3961112e-07 1.2130149e-07 -388.80861 0 432900 -388.80861 -388.80861 3.2310039e-09 6.2893976e-09 3.1057812e-09 2.9783277e-10 -388.80861 0 432902 -388.80861 -388.80861 1.1067002e-09 1.0964026e-09 -3.2463404e-09 5.4700383e-09 -388.80861 0 Loop time of 0.703224 on 1 procs for 845 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.807650124 -388.808608551 -388.808608551 Force two-norm initial, final = 0.368008 1.66147e-11 Force max component initial, final = 0.333332 6.50862e-12 Final line search alpha, max atom move = 1 6.50862e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58751 | 0.58751 | 0.58751 | 0.0 | 83.55 Neigh | 0.033296 | 0.033296 | 0.033296 | 0.0 | 4.73 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 2.54 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.010647 | 0.010647 | 0.010647 | 0.0 | 1.51 Other | | 0.05375 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432902 -388.79522 -388.79522 98.323406 100.71549 1.4679154 192.78682 -388.79522 0 433000 -388.79565 -388.79565 1.6648598 1.7598978 1.2349495 1.9997322 -388.79565 0 433100 -388.79565 -388.79565 -0.13142108 0.15221345 -0.356116 -0.19036067 -388.79565 0 433200 -388.79565 -388.79565 -0.09063641 0.37080852 -0.16331925 -0.4793985 -388.79565 0 433300 -388.79565 -388.79565 -0.064331872 -0.39346779 0.21069126 -0.010219085 -388.79565 0 433400 -388.79565 -388.79565 -0.0055267027 -0.013638415 -0.0081022383 0.0051605451 -388.79565 0 433500 -388.79565 -388.79565 -6.1531062e-05 -6.168611e-05 -5.7265209e-05 -6.5641867e-05 -388.79565 0 433600 -388.79565 -388.79565 -8.4996153e-08 -4.6813147e-08 -3.0739077e-07 9.9215459e-08 -388.79565 0 433700 -388.79565 -388.79565 -7.3000778e-09 2.0678076e-08 -1.0016027e-08 -3.2562282e-08 -388.79565 0 433750 -388.79565 -388.79565 -5.7229086e-10 1.0972986e-10 -1.2189163e-09 -6.0768618e-10 -388.79565 0 Loop time of 0.73615 on 1 procs for 848 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 = -388.795223777 -388.795647051 -388.795647051 Force two-norm initial, final = 0.263833 2.74793e-12 Force max component initial, final = 0.229459 1.45125e-12 Final line search alpha, max atom move = 1 1.45125e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63516 | 0.63516 | 0.63516 | 0.0 | 86.28 Neigh | 0.024494 | 0.024494 | 0.024494 | 0.0 | 3.33 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 2.46 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.11 Other | | 0.05746 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433750 -388.79578 -388.79578 20.175178 -3.1532697 -4.7464456 68.425251 -388.79578 0 433800 -388.79581 -388.79581 -0.81098026 -1.4360797 -1.6096035 0.61274244 -388.79581 0 433900 -388.79581 -388.79581 -0.28311714 -0.62368323 -0.15886755 -0.06680064 -388.79581 0 434000 -388.79581 -388.79581 -0.79598581 -0.2867993 -1.5164984 -0.58465977 -388.79581 0 434100 -388.79581 -388.79581 -0.32782594 -0.019447118 -0.041002712 -0.92302798 -388.79581 0 434200 -388.79581 -388.79581 -0.034593279 -0.029545564 -0.045161529 -0.029072742 -388.79581 0 434300 -388.79581 -388.79581 -1.3169776e-07 -2.111986e-05 5.4915375e-06 1.5233229e-05 -388.79581 0 434400 -388.79581 -388.79581 6.480613e-09 -1.4311924e-08 3.7837937e-09 2.996997e-08 -388.79581 0 434500 -388.79581 -388.79581 1.3973624e-09 1.6522855e-08 4.0041439e-08 -5.2372206e-08 -388.79581 0 434565 -388.79581 -388.79581 -1.9867242e-09 -5.9630287e-09 -7.3022256e-10 7.3307855e-10 -388.79581 0 Loop time of 0.632621 on 1 procs for 815 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 = -388.795784372 -388.79581431 -388.79581431 Force two-norm initial, final = 0.0821025 8.47435e-12 Force max component initial, final = 0.081457 7.09914e-12 Final line search alpha, max atom move = 1 7.09914e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5231 | 0.5231 | 0.5231 | 0.0 | 82.69 Neigh | 0.0069008 | 0.0069008 | 0.0069008 | 0.0 | 1.09 Comm | 0.017321 | 0.017321 | 0.017321 | 0.0 | 2.74 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.13 Other | | 0.08434 | | | 13.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434565 -388.8085 -388.8085 -51.871449 -84.230214 -13.791063 -57.593072 -388.8085 0 434600 -388.80866 -388.80866 1.6917497 -0.046077956 1.4012373 3.7200898 -388.80866 0 434700 -388.80866 -388.80866 0.89820759 1.436068 1.0784064 0.18014841 -388.80866 0 434800 -388.80866 -388.80866 0.76117287 0.26417125 0.23032068 1.7890267 -388.80866 0 434900 -388.80866 -388.80866 0.73877002 1.6242543 0.51484897 0.077206751 -388.80866 0 435000 -388.80866 -388.80866 0.0041903599 0.0039275812 0.0044111409 0.0042323575 -388.80866 0 435100 -388.80866 -388.80866 8.095661e-06 -6.0381232e-05 2.2585053e-05 6.2083163e-05 -388.80866 0 435200 -388.80866 -388.80866 6.0672391e-08 7.5972573e-08 5.7276702e-08 4.8767898e-08 -388.80866 0 435240 -388.80866 -388.80866 -3.1589303e-09 -4.6396484e-09 -3.0462981e-09 -1.7908445e-09 -388.80866 0 Loop time of 0.434183 on 1 procs for 675 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.808498134 -388.80866156 -388.80866156 Force two-norm initial, final = 0.130014 1.05723e-11 Force max component initial, final = 0.100276 5.52361e-12 Final line search alpha, max atom move = 1 5.52361e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37005 | 0.37005 | 0.37005 | 0.0 | 85.23 Neigh | 0.0024538 | 0.0024538 | 0.0024538 | 0.0 | 0.57 Comm | 0.014155 | 0.014155 | 0.014155 | 0.0 | 3.26 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.14 Other | | 0.04678 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435240 -388.83319 -388.83319 -93.651687 -101.7485 -30.199843 -149.00672 -388.83319 0 435300 -388.83375 -388.83375 -1.201201 3.4626909 -5.2693527 -1.7969413 -388.83375 0 435400 -388.83375 -388.83375 -0.2821733 -0.69064074 -0.29937434 0.14349518 -388.83375 0 435500 -388.83375 -388.83375 -0.42652773 -0.44321733 -0.5072095 -0.32915636 -388.83375 0 435600 -388.83375 -388.83375 -1.5087261 -0.18685209 -4.4875751 0.14824879 -388.83375 0 435700 -388.83375 -388.83375 -0.082832422 -0.021891116 -0.14930663 -0.077299523 -388.83375 0 435800 -388.83375 -388.83375 -0.03527487 -0.07581884 -0.0087670429 -0.021238726 -388.83375 0 435900 -388.83375 -388.83375 -0.020561354 -0.051643431 -0.002783397 -0.0072572354 -388.83375 0 436000 -388.83375 -388.83375 1.3045751e-05 2.6828302e-05 1.7531914e-06 1.055576e-05 -388.83375 0 436100 -388.83375 -388.83375 -3.7773257e-10 -8.3469615e-09 1.2935889e-10 7.0844049e-09 -388.83375 0 436200 -388.83375 -388.83375 -1.3677924e-09 -1.4631709e-08 -3.4519025e-10 1.0873522e-08 -388.83375 0 Loop time of 0.608624 on 1 procs for 960 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833191198 -388.83375416 -388.83375416 Force two-norm initial, final = 0.230482 2.61686e-11 Force max component initial, final = 0.177376 1.74165e-11 Final line search alpha, max atom move = 1 1.74165e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51474 | 0.51474 | 0.51474 | 0.0 | 84.57 Neigh | 0.0085604 | 0.0085604 | 0.0085604 | 0.0 | 1.41 Comm | 0.019967 | 0.019967 | 0.019967 | 0.0 | 3.28 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.14 Other | | 0.06432 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 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 : 436200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436200 -388.87015 -388.87015 -122.62163 -97.87707 -50.162844 -219.82497 -388.87015 0 436300 -388.87125 -388.87125 -1.4313163 0.92261552 -2.6817327 -2.5348318 -388.87125 0 436400 -388.87125 -388.87125 -1.5813832 -0.8136248 -2.3097074 -1.6208173 -388.87125 0 436500 -388.87125 -388.87125 -0.53448913 -1.0324046 0.034608229 -0.60567103 -388.87125 0 436600 -388.87125 -388.87125 0.099452925 0.19679805 0.23956295 -0.13800223 -388.87125 0 436700 -388.87125 -388.87125 0.18548443 0.090005749 0.30680013 0.15964742 -388.87125 0 436800 -388.87125 -388.87125 0.031865435 0.01303141 0.048466599 0.034098297 -388.87125 0 436900 -388.87125 -388.87125 0.0010456808 -0.00041243354 0.0017039693 0.0018455065 -388.87125 0 437000 -388.87125 -388.87125 4.8154908e-08 3.9821729e-08 3.6565273e-08 6.8077722e-08 -388.87125 0 437100 -388.87125 -388.87125 1.8724032e-09 2.0922767e-08 -8.0788228e-09 -7.2267342e-09 -388.87125 0 437101 -388.87125 -388.87125 -1.7596426e-08 -1.6587617e-08 -2.5122671e-08 -1.1078989e-08 -388.87125 0 Loop time of 0.583735 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870150119 -388.871252486 -388.871252486 Force two-norm initial, final = 0.310566 4.08496e-11 Force max component initial, final = 0.261631 2.98912e-11 Final line search alpha, max atom move = 1 2.98912e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49256 | 0.49256 | 0.49256 | 0.0 | 84.38 Neigh | 0.010143 | 0.010143 | 0.010143 | 0.0 | 1.74 Comm | 0.018813 | 0.018813 | 0.018813 | 0.0 | 3.22 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.14 Other | | 0.06125 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437101 -388.91954 -388.91954 -172.00509 -129.27251 -74.939973 -311.80279 -388.91954 0 437200 -388.92145 -388.92145 5.43643 -4.9916589 16.126135 5.1748138 -388.92145 0 437300 -388.92148 -388.92148 3.8458473 -0.12923876 5.0968687 6.5699121 -388.92148 0 437400 -388.92149 -388.92149 3.0008781 5.1899408 0.31603928 3.4966543 -388.92149 0 437500 -388.9215 -388.9215 -1.2571531 -2.0838298 0.62122939 -2.3088591 -388.9215 0 437600 -388.9215 -388.9215 -0.30495518 -0.28036629 -0.16541479 -0.46908445 -388.9215 0 437700 -388.9215 -388.9215 -0.54736135 -0.57781033 -0.75078628 -0.31348743 -388.9215 0 437800 -388.9215 -388.9215 -0.11231588 -0.073009785 -0.057059144 -0.2068787 -388.9215 0 437900 -388.9215 -388.9215 0.001240703 -0.00013971321 0.0036483055 0.00021351684 -388.9215 0 438000 -388.9215 -388.9215 1.2541286e-06 7.9997464e-07 1.8330343e-07 2.7791078e-06 -388.9215 0 438100 -388.9215 -388.9215 -4.7588349e-07 -4.1874641e-07 -6.3189e-07 -3.7701406e-07 -388.9215 0 438200 -388.9215 -388.9215 -5.5360461e-10 -1.7767173e-09 -4.192021e-09 4.3079245e-09 -388.9215 0 438221 -388.9215 -388.9215 1.2411529e-09 -2.4401189e-10 1.8627743e-09 2.1046964e-09 -388.9215 0 Loop time of 0.771124 on 1 procs for 1120 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 = -388.919537187 -388.921504546 -388.921504546 Force two-norm initial, final = 0.433997 4.5883e-12 Force max component initial, final = 0.371013 2.5043e-12 Final line search alpha, max atom move = 1 2.5043e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62751 | 0.62751 | 0.62751 | 0.0 | 81.38 Neigh | 0.037191 | 0.037191 | 0.037191 | 0.0 | 4.82 Comm | 0.026229 | 0.026229 | 0.026229 | 0.0 | 3.40 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.03 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.14 Other | | 0.07887 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438221 -388.98085 -388.98085 -209.8754 -143.11183 -96.911428 -389.60295 -388.98085 0 438300 -388.98351 -388.98351 -12.752184 -15.07945 -2.0458409 -21.131262 -388.98351 0 438400 -388.98359 -388.98359 -6.2808711 -1.3832385 -2.7743879 -14.684987 -388.98359 0 438500 -388.98361 -388.98361 -5.5106071 -2.1797479 -11.127097 -3.2249762 -388.98361 0 438600 -388.98364 -388.98364 0.45031001 0.40789954 0.59855745 0.34447303 -388.98364 0 438700 -388.98365 -388.98365 0.08535747 0.22040814 -0.009355023 0.045019294 -388.98365 0 438800 -388.98365 -388.98365 0.080567647 0.10601927 -0.011800175 0.14748384 -388.98365 0 438813 -388.98365 -388.98365 -0.016388351 -0.033349302 -0.010078689 -0.0057370618 -388.98365 0 Loop time of 0.540835 on 1 procs for 592 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 = -388.980854293 -388.983645931 -388.983645931 Force two-norm initial, final = 0.533432 5.94743e-05 Force max component initial, final = 0.463438 3.96576e-05 Final line search alpha, max atom move = 1 3.96576e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36863 | 0.36863 | 0.36863 | 0.0 | 68.16 Neigh | 0.091384 | 0.091384 | 0.091384 | 0.0 | 16.90 Comm | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.44 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.11 Other | | 0.06154 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 250 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438813 -389.0521 -389.0521 -270.08761 -180.68381 -110.64043 -518.93858 -389.0521 0 438900 -389.05612 -389.05612 1.4064847 7.1632888 3.0440867 -5.9879215 -389.05612 0 439000 -389.05619 -389.05619 -0.27185321 -2.9325011 -1.2575616 3.3745031 -389.05619 0 439100 -389.0562 -389.0562 -0.21683748 -0.93801162 -0.88873837 1.1762376 -389.0562 0 439200 -389.0562 -389.0562 0.1029527 0.094082545 0.054877282 0.15989827 -389.0562 0 439300 -389.0562 -389.0562 0.066853661 0.027558924 0.21126404 -0.038261986 -389.0562 0 439400 -389.0562 -389.0562 0.16594295 0.18324697 0.060555616 0.25402628 -389.0562 0 439500 -389.0562 -389.0562 0.090289603 0.035641667 0.10172784 0.1334993 -389.0562 0 439600 -389.0562 -389.0562 -0.024921462 -0.0042468639 -0.039879011 -0.030638513 -389.0562 0 439700 -389.0562 -389.0562 -5.6889487e-06 -5.5922286e-06 -6.1028365e-06 -5.371781e-06 -389.0562 0 439800 -389.0562 -389.0562 -8.1921942e-09 -8.5314499e-09 -1.0426695e-08 -5.6184377e-09 -389.0562 0 439867 -389.0562 -389.0562 1.2470495e-09 -2.1210416e-09 2.1276112e-09 3.7345789e-09 -389.0562 0 Loop time of 0.963397 on 1 procs for 1054 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 = -389.052103137 -389.056201974 -389.056201974 Force two-norm initial, final = 0.69405 8.87156e-12 Force max component initial, final = 0.617051 4.44074e-12 Final line search alpha, max atom move = 1 4.44074e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77436 | 0.77436 | 0.77436 | 0.0 | 80.38 Neigh | 0.062242 | 0.062242 | 0.062242 | 0.0 | 6.46 Comm | 0.025811 | 0.025811 | 0.025811 | 0.0 | 2.68 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.10 Other | | 0.0998 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439867 -389.13106 -389.13106 -275.31183 -159.30169 -91.36477 -575.26904 -389.13106 0 439900 -389.13534 -389.13534 13.739907 27.574815 -12.224437 25.869342 -389.13534 0 440000 -389.13568 -389.13568 6.2558972 14.031904 6.8182388 -2.0824516 -389.13568 0 440100 -389.13569 -389.13569 2.8666407 4.4089158 3.0775442 1.1134622 -389.13569 0 440200 -389.1357 -389.1357 1.6701312 2.0254459 0.56352086 2.4214269 -389.1357 0 440300 -389.13571 -389.13571 -0.27884241 0.30896029 -0.21186918 -0.93361832 -389.13571 0 440400 -389.13571 -389.13571 -0.62907649 -1.0590764 -0.6994062 -0.1287469 -389.13571 0 440500 -389.13571 -389.13571 -0.19261292 -0.18067477 -0.2550233 -0.14214067 -389.13571 0 440600 -389.13571 -389.13571 0.0052419303 -0.049834562 -0.026227612 0.091787965 -389.13571 0 440700 -389.13571 -389.13571 0.00013553406 0.0014250577 8.6269281e-05 -0.0011047248 -389.13571 0 440800 -389.13571 -389.13571 2.5951652e-06 -1.0440345e-05 -1.2585361e-05 3.0811202e-05 -389.13571 0 440900 -389.13571 -389.13571 3.0118393e-09 -2.1461161e-09 5.2186847e-09 5.9629494e-09 -389.13571 0 441000 -389.13571 -389.13571 1.7232276e-08 3.0482948e-08 1.243646e-08 8.7774204e-09 -389.13571 0 441044 -389.13571 -389.13571 -1.7249558e-08 -2.0764809e-08 -2.5983914e-08 -4.999952e-09 -389.13571 0 Loop time of 1.00746 on 1 procs for 1177 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131057777 -389.135705465 -389.135705465 Force two-norm initial, final = 0.746918 4.24036e-11 Force max component initial, final = 0.683705 3.08644e-11 Final line search alpha, max atom move = 1 3.08644e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84391 | 0.84391 | 0.84391 | 0.0 | 83.77 Neigh | 0.031875 | 0.031875 | 0.031875 | 0.0 | 3.16 Comm | 0.034022 | 0.034022 | 0.034022 | 0.0 | 3.38 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.11 Other | | 0.09632 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441044 -389.21115 -389.21115 -258.05337 -123.68463 -58.410244 -592.06523 -389.21115 0 441100 -389.2157 -389.2157 -2.5287175 -2.8886883 -2.9920876 -1.7053766 -389.2157 0 441200 -389.21585 -389.21585 -0.43897795 -2.2051634 0.38417255 0.50405703 -389.21585 0 441300 -389.21585 -389.21585 -0.52769452 -0.22244217 -1.1737586 -0.18688277 -389.21585 0 441400 -389.21585 -389.21585 0.1756476 -0.17258429 2.9205593 -2.2210322 -389.21585 0 441500 -389.21585 -389.21585 0.023865568 0.018185776 0.02176438 0.031646547 -389.21585 0 441600 -389.21585 -389.21585 0.002730268 0.0019620517 0.0026262923 0.0036024599 -389.21585 0 441700 -389.21585 -389.21585 0.00010155995 9.8300253e-05 0.00011104395 9.5335658e-05 -389.21585 0 441800 -389.21585 -389.21585 1.7606255e-05 1.7249298e-05 2.8861812e-05 6.7076554e-06 -389.21585 0 441900 -389.21585 -389.21585 8.6707964e-09 4.0420628e-09 2.3957961e-08 -1.9876349e-09 -389.21585 0 442000 -389.21585 -389.21585 -4.5250611e-10 -1.2374544e-10 -1.3819449e-09 1.4817196e-10 -389.21585 0 442034 -389.21585 -389.21585 -4.3289185e-10 1.7424931e-10 -1.8898645e-09 4.1693962e-10 -389.21585 0 Loop time of 0.627687 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.211148028 -389.215850133 -389.215850133 Force two-norm initial, final = 0.751087 2.7106e-12 Force max component initial, final = 0.703337 2.2438e-12 Final line search alpha, max atom move = 1 2.2438e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51692 | 0.51692 | 0.51692 | 0.0 | 82.35 Neigh | 0.025633 | 0.025633 | 0.025633 | 0.0 | 4.08 Comm | 0.021131 | 0.021131 | 0.021131 | 0.0 | 3.37 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.03 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.14 Other | | 0.06296 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442034 -389.28537 -389.28537 -247.3083 -111.1021 -41.874758 -588.94805 -389.28537 0 442100 -389.28964 -389.28964 -3.9068244 6.8576572 0.63181529 -19.209946 -389.28964 0 442200 -389.28982 -389.28982 -0.70225625 -4.1760628 1.0553409 1.0139531 -389.28982 0 442300 -389.28982 -389.28982 -1.0621593 -0.61362611 -0.83080874 -1.742043 -389.28982 0 442400 -389.28982 -389.28982 0.26496179 -0.56545576 0.91161166 0.44872945 -389.28982 0 442500 -389.28982 -389.28982 -0.043456112 0.10436235 0.0053848935 -0.24011558 -389.28982 0 442600 -389.28982 -389.28982 -0.029809692 0.0051696721 -0.050947445 -0.043651304 -389.28982 0 442700 -389.28982 -389.28982 0.0083763656 0.0011983045 -0.021022225 0.044953017 -389.28982 0 442800 -389.28982 -389.28982 -0.0001025534 0.00037919733 -0.0012351672 0.00054830965 -389.28982 0 442900 -389.28982 -389.28982 7.6743625e-09 -3.2531469e-07 3.8681517e-07 -3.8477393e-08 -389.28982 0 443000 -389.28982 -389.28982 -1.8447522e-08 -1.0938285e-08 -2.625392e-08 -1.8150361e-08 -389.28982 0 443100 -389.28982 -389.28982 -4.3067485e-09 -6.1175148e-09 -4.535072e-09 -2.2676587e-09 -389.28982 0 443120 -389.28982 -389.28982 -6.9197628e-10 1.4820641e-10 -1.3614873e-09 -8.6264791e-10 -389.28982 0 Loop time of 0.84986 on 1 procs for 1086 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285374277 -389.289818367 -389.289818367 Force two-norm initial, final = 0.740875 2.36955e-12 Force max component initial, final = 0.69933 1.61582e-12 Final line search alpha, max atom move = 1 1.61582e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69281 | 0.69281 | 0.69281 | 0.0 | 81.52 Neigh | 0.033219 | 0.033219 | 0.033219 | 0.0 | 3.91 Comm | 0.034544 | 0.034544 | 0.034544 | 0.0 | 4.06 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.11 Other | | 0.08814 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443120 -389.34593 -389.34593 -226.16175 -121.48321 -28.118681 -528.88335 -389.34593 0 443200 -389.34951 -389.34951 3.6588885 4.7739321 2.6220304 3.5807031 -389.34951 0 443300 -389.34955 -389.34955 -0.63490574 -1.1861325 -0.39023274 -0.32835201 -389.34955 0 443400 -389.34955 -389.34955 0.91999165 0.55861808 1.8727206 0.32863625 -389.34955 0 443500 -389.34955 -389.34955 -0.07690129 -0.050735333 -0.27240674 0.092438199 -389.34955 0 443600 -389.34955 -389.34955 -0.0085731668 -0.059576158 -0.018962313 0.052818971 -389.34955 0 443700 -389.34955 -389.34955 -0.0022237837 -0.026559076 0.010521487 0.0093662375 -389.34955 0 443800 -389.34955 -389.34955 -0.012829093 0.024670603 -0.059059093 -0.0040987886 -389.34955 0 443900 -389.34955 -389.34955 -2.5148181e-05 0.00060174693 0.00056586984 -0.0012430613 -389.34955 0 444000 -389.34955 -389.34955 -4.3151841e-08 3.6861701e-08 -1.0703931e-07 -5.9277916e-08 -389.34955 0 444100 -389.34955 -389.34955 4.8555237e-09 1.1567203e-08 -4.3283723e-09 7.3277407e-09 -389.34955 0 444149 -389.34955 -389.34955 -2.1034524e-09 3.9029008e-09 -9.2859442e-09 -9.2731369e-10 -389.34955 0 Loop time of 0.900783 on 1 procs for 1029 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345929495 -389.349548435 -389.349548435 Force two-norm initial, final = 0.669248 1.31721e-11 Force max component initial, final = 0.627756 1.10165e-11 Final line search alpha, max atom move = 1 1.10165e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72152 | 0.72152 | 0.72152 | 0.0 | 80.10 Neigh | 0.025347 | 0.025347 | 0.025347 | 0.0 | 2.81 Comm | 0.022583 | 0.022583 | 0.022583 | 0.0 | 2.51 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.03 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.10 Other | | 0.1302 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444149 -389.38337 -389.38337 -150.54023 -89.512533 -2.3308797 -359.77727 -389.38337 0 444200 -389.38464 -389.38464 1.156314 2.747047 -0.67450693 1.3964021 -389.38464 0 444300 -389.38468 -389.38468 -0.13235197 -0.16349918 -0.25902195 0.025465228 -389.38468 0 444400 -389.38469 -389.38469 -0.23540317 0.3115381 -0.3127513 -0.7049963 -389.38469 0 444500 -389.38469 -389.38469 -0.21624826 -0.36301616 -0.18258458 -0.10314403 -389.38469 0 444600 -389.38469 -389.38469 -0.00056403136 -0.0004549178 0.00070668261 -0.0019438589 -389.38469 0 444700 -389.38469 -389.38469 -6.8263538e-05 -8.4026806e-05 -4.8916243e-05 -7.1847563e-05 -389.38469 0 444800 -389.38469 -389.38469 -5.0115646e-08 1.0140593e-07 -2.5970124e-07 7.9483622e-09 -389.38469 0 444900 -389.38469 -389.38469 7.1289539e-10 -5.5521007e-09 -4.1729472e-09 1.1863734e-08 -389.38469 0 445000 -389.38469 -389.38469 1.4086225e-09 2.4700917e-09 5.5689132e-10 1.1988845e-09 -389.38469 0 445100 -389.38469 -389.38469 2.7089676e-09 1.8521216e-09 2.5683355e-09 3.7064455e-09 -389.38469 0 445134 -389.38469 -389.38469 1.7106648e-09 2.3777088e-09 7.7702501e-10 1.9772607e-09 -389.38469 0 Loop time of 0.733538 on 1 procs for 985 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383374484 -389.384685183 -389.384685183 Force two-norm initial, final = 0.453311 3.8892e-12 Force max component initial, final = 0.426882 2.8204e-12 Final line search alpha, max atom move = 1 2.8204e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62681 | 0.62681 | 0.62681 | 0.0 | 85.45 Neigh | 0.014728 | 0.014728 | 0.014728 | 0.0 | 2.01 Comm | 0.021525 | 0.021525 | 0.021525 | 0.0 | 2.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.13 Other | | 0.06939 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 445134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445134 -389.38166 -389.38166 32.663888 28.945185 43.562613 25.483865 -389.38166 0 445200 -389.38174 -389.38174 0.20315231 0.2438712 0.22884456 0.13674117 -389.38174 0 445300 -389.38174 -389.38174 0.03410588 0.014306724 0.035279545 0.052731372 -389.38174 0 445400 -389.38174 -389.38174 0.018058005 0.023522023 -0.012093432 0.042745425 -389.38174 0 445500 -389.38174 -389.38174 -4.5495689e-05 0.0010334714 0.00010707551 -0.001277034 -389.38174 0 445600 -389.38174 -389.38174 2.8567261e-07 -4.5137613e-06 5.5506333e-06 -1.7985422e-07 -389.38174 0 445691 -389.38174 -389.38174 -6.6400106e-08 -7.8307053e-08 -5.1725148e-08 -6.9168116e-08 -389.38174 0 Loop time of 0.344225 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381664928 -389.381741613 -389.381741613 Force two-norm initial, final = 0.0782978 1.39047e-10 Force max component initial, final = 0.0516771 9.28969e-11 Final line search alpha, max atom move = 1 9.28969e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29432 | 0.29432 | 0.29432 | 0.0 | 85.50 Neigh | 0.0023277 | 0.0023277 | 0.0023277 | 0.0 | 0.68 Comm | 0.010993 | 0.010993 | 0.010993 | 0.0 | 3.19 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.14 Other | | 0.03602 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445691 -389.33868 -389.33868 196.46527 128.23547 66.323665 394.83669 -389.33868 0 445700 -389.34063 -389.34063 -100.51577 -48.103587 -1.4840923 -251.95964 -389.34063 0 445800 -389.34103 -389.34103 -0.20633614 -1.7237491 0.60639183 0.4983489 -389.34103 0 445900 -389.34103 -389.34103 -0.6913744 0.10520255 -1.9428587 -0.23646701 -389.34103 0 446000 -389.34103 -389.34103 -0.33011637 -0.77036492 -0.52572072 0.30573652 -389.34103 0 446100 -389.34103 -389.34103 -0.14406906 0.10722741 -0.6064475 0.067012904 -389.34103 0 446200 -389.34103 -389.34103 0.00058792958 0.00012542241 0.0013816925 0.00025667387 -389.34103 0 446300 -389.34103 -389.34103 8.6409306e-06 -0.0005985963 -0.00011473678 0.00073925587 -389.34103 0 446400 -389.34103 -389.34103 1.6895168e-06 2.2396565e-06 1.656214e-06 1.1726799e-06 -389.34103 0 446500 -389.34103 -389.34103 -1.8971882e-08 -5.632082e-08 2.2767278e-09 -2.8715547e-09 -389.34103 0 446587 -389.34103 -389.34103 -3.6522023e-09 -5.2530526e-10 -4.9992951e-09 -5.4320065e-09 -389.34103 0 Loop time of 0.582569 on 1 procs for 896 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338684395 -389.341030875 -389.341030875 Force two-norm initial, final = 0.529236 8.99959e-12 Force max component initial, final = 0.4684 6.44355e-12 Final line search alpha, max atom move = 1 6.44355e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48008 | 0.48008 | 0.48008 | 0.0 | 82.41 Neigh | 0.022401 | 0.022401 | 0.022401 | 0.0 | 3.85 Comm | 0.019529 | 0.019529 | 0.019529 | 0.0 | 3.35 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.15 Other | | 0.05953 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446587 -389.26758 -389.26758 246.19618 134.69008 75.090823 528.80763 -389.26758 0 446600 -389.27123 -389.27123 -66.621589 -6.8274812 9.6765329 -202.71382 -389.27123 0 446700 -389.27168 -389.27168 0.30224689 -0.40083862 0.54660674 0.76097254 -389.27168 0 446800 -389.27168 -389.27168 0.32939979 1.2101813 0.47954234 -0.70152429 -389.27168 0 446900 -389.27168 -389.27168 0.45038765 -0.065604162 1.0081413 0.4086258 -389.27168 0 447000 -389.27168 -389.27168 0.0071057825 0.0042861735 0.00052352458 0.016507649 -389.27168 0 447100 -389.27168 -389.27168 0.00027816001 -0.036065684 0.012491456 0.024408707 -389.27168 0 447200 -389.27168 -389.27168 0.0001761774 -3.6344426e-05 -0.00085735864 0.0014222353 -389.27168 0 447300 -389.27168 -389.27168 -2.4662812e-05 -2.5025103e-05 -5.0620166e-05 1.6568336e-06 -389.27168 0 447400 -389.27168 -389.27168 -2.5156066e-06 -2.0556927e-06 -2.5501324e-06 -2.9409949e-06 -389.27168 0 447487 -389.27168 -389.27168 7.0040911e-10 1.8883772e-09 -1.1691851e-12 2.1401933e-10 -389.27168 0 Loop time of 0.573526 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267578689 -389.27167833 -389.27167833 Force two-norm initial, final = 0.696528 5.01485e-12 Force max component initial, final = 0.627485 2.24165e-12 Final line search alpha, max atom move = 1 2.24165e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47264 | 0.47264 | 0.47264 | 0.0 | 82.41 Neigh | 0.023069 | 0.023069 | 0.023069 | 0.0 | 4.02 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 3.34 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.03 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.14 Other | | 0.05769 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447487 -389.17776 -389.17776 276.20833 116.30451 81.536077 630.78442 -389.17776 0 447500 -389.1824 -389.1824 187.08297 223.01884 307.30271 30.927358 -389.1824 0 447600 -389.18308 -389.18308 1.582419 -0.43514739 2.9629609 2.2194434 -389.18308 0 447700 -389.18308 -389.18308 1.0159884 0.71489226 1.3537305 0.97934254 -389.18308 0 447800 -389.18308 -389.18308 1.0248247 0.36728196 1.7611886 0.94600362 -389.18308 0 447900 -389.18309 -389.18309 0.31549495 0.47212948 0.62397023 -0.14961486 -389.18309 0 448000 -389.18309 -389.18309 -0.29554983 -0.29619688 -0.069146978 -0.52130563 -389.18309 0 448100 -389.18309 -389.18309 -0.026023852 0.12218791 -0.040183678 -0.16007579 -389.18309 0 448200 -389.18309 -389.18309 0.027789424 0.07586583 0.17594752 -0.16844508 -389.18309 0 448300 -389.18309 -389.18309 -0.00042704131 0.00063456131 -0.0051021852 0.0031865 -389.18309 0 448326 -389.18309 -389.18309 0.001210855 0.0011526585 0.0013697874 0.0011101192 -389.18309 0 Loop time of 0.599712 on 1 procs for 839 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177759359 -389.183086633 -389.183086633 Force two-norm initial, final = 0.813389 2.50339e-06 Force max component initial, final = 0.748717 1.6265e-06 Final line search alpha, max atom move = 1 1.6265e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50963 | 0.50963 | 0.50963 | 0.0 | 84.98 Neigh | 0.015602 | 0.015602 | 0.015602 | 0.0 | 2.60 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 2.96 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.12 Other | | 0.05579 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448326 -389.07863 -389.07863 315.5811 128.80173 104.61974 713.32183 -389.07863 0 448400 -389.08499 -389.08499 9.5150339 7.0683094 10.482999 10.993793 -389.08499 0 448500 -389.08505 -389.08505 0.80239555 3.1314684 -0.36831612 -0.35596563 -389.08505 0 448600 -389.08505 -389.08505 0.024438111 -0.040668658 0.056523865 0.057459127 -389.08505 0 448700 -389.08505 -389.08505 -0.0068686854 0.010268948 0.0063443358 -0.03721934 -389.08505 0 448800 -389.08505 -389.08505 -1.9200217e-05 3.3920956e-05 1.0647342e-06 -9.2586343e-05 -389.08505 0 448900 -389.08505 -389.08505 2.021773e-07 -8.6209101e-08 -2.3099897e-07 9.2373997e-07 -389.08505 0 449000 -389.08505 -389.08505 9.7638892e-08 5.6962698e-08 2.2894808e-08 2.1305917e-07 -389.08505 0 449100 -389.08505 -389.08505 -3.971885e-08 -4.8300923e-08 -4.6872712e-08 -2.3982916e-08 -389.08505 0 449109 -389.08505 -389.08505 1.5082381e-09 -3.1547046e-10 8.1150648e-09 -3.2748799e-09 -389.08505 0 Loop time of 0.6004 on 1 procs for 783 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078627809 -389.085048089 -389.085048089 Force two-norm initial, final = 0.915644 1.17304e-11 Force max component initial, final = 0.846995 9.64039e-12 Final line search alpha, max atom move = 1 9.64039e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4774 | 0.4774 | 0.4774 | 0.0 | 79.51 Neigh | 0.033794 | 0.033794 | 0.033794 | 0.0 | 5.63 Comm | 0.018021 | 0.018021 | 0.018021 | 0.0 | 3.00 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.12 Other | | 0.07031 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449109 -388.97981 -388.97981 358.95807 184.72994 125.74663 766.39764 -388.97981 0 449200 -388.98694 -388.98694 7.1366339 5.9359846 7.1590181 8.3148989 -388.98694 0 449300 -388.98696 -388.98696 -0.0054585379 -0.072760691 0.00050106655 0.055884011 -388.98696 0 449400 -388.98696 -388.98696 0.0047880059 -0.0036811344 0.018826984 -0.00078183179 -388.98696 0 449500 -388.98696 -388.98696 -5.1963194e-06 -0.00018131912 -6.1974632e-05 0.00022770479 -388.98696 0 449555 -388.98696 -388.98696 1.2183835e-07 -1.5583733e-06 -2.9752821e-06 4.8991704e-06 -388.98696 0 Loop time of 0.30755 on 1 procs for 446 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.979812627 -388.986960246 -388.986960246 Force two-norm initial, final = 0.991402 9.15575e-09 Force max component initial, final = 0.910433 5.81931e-09 Final line search alpha, max atom move = 1 5.81931e-09 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23886 | 0.23886 | 0.23886 | 0.0 | 77.66 Neigh | 0.027915 | 0.027915 | 0.027915 | 0.0 | 9.08 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 3.54 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.13 Other | | 0.02943 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449555 -388.8895 -388.8895 364.40289 208.04901 131.68498 753.47468 -388.8895 0 449600 -388.89595 -388.89595 -1.5934272 -36.238431 23.933792 7.5243573 -388.89595 0 449700 -388.89637 -388.89637 -2.7452364 -0.34207269 -2.6641722 -5.2294643 -388.89637 0 449800 -388.89638 -388.89638 -3.9738827 -4.2039512 -4.989881 -2.727816 -388.89638 0 449900 -388.89638 -388.89638 -1.5434495 -1.877774 -1.7940563 -0.95851813 -388.89638 0 450000 -388.89639 -388.89639 -0.38563903 -0.21039033 -0.26338955 -0.6831372 -388.89639 0 450100 -388.89639 -388.89639 -1.1658256 0.39440114 -2.0387894 -1.8530885 -388.89639 0 450200 -388.89639 -388.89639 -0.60144443 -0.97771771 -0.52520121 -0.30141437 -388.89639 0 450300 -388.89639 -388.89639 0.073777826 0.01618116 -0.038999954 0.24415227 -388.89639 0 450400 -388.89639 -388.89639 0.0092185315 0.0081014905 0.010839365 0.0087147393 -388.89639 0 450500 -388.89639 -388.89639 8.8215751e-05 1.3277052e-05 0.00012884876 0.00012252144 -388.89639 0 450557 -388.89639 -388.89639 -2.2257205e-06 1.8311552e-05 -6.4605888e-05 3.9617175e-05 -388.89639 0 Loop time of 0.651121 on 1 procs for 1002 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.889504484 -388.896394641 -388.896394641 Force two-norm initial, final = 0.980181 9.32919e-08 Force max component initial, final = 0.895589 7.68457e-08 Final line search alpha, max atom move = 1 7.68457e-08 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53553 | 0.53553 | 0.53553 | 0.0 | 82.25 Neigh | 0.026799 | 0.026799 | 0.026799 | 0.0 | 4.12 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 3.38 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.13 Other | | 0.06574 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450557 -388.81245 -388.81245 342.59334 207.87726 125.43364 694.46913 -388.81245 0 450600 -388.81827 -388.81827 -14.917214 -44.373732 10.373146 -10.751055 -388.81827 0 450700 -388.81854 -388.81854 -2.8441198 -2.5489261 -3.1885725 -2.7948607 -388.81854 0 450800 -388.81855 -388.81855 -4.4162761 -4.8348835 -5.8629923 -2.5509526 -388.81855 0 450900 -388.81856 -388.81856 -1.7310318 -1.7226892 -2.0791142 -1.3912921 -388.81856 0 451000 -388.81858 -388.81858 1.3032222 2.2666922 -0.11226126 1.7552356 -388.81858 0 451100 -388.81858 -388.81858 0.0076136316 0.012089169 -0.004589797 0.015341523 -388.81858 0 451200 -388.81858 -388.81858 0.0001168829 0.0031115452 -0.0031297594 0.00036886284 -388.81858 0 451212 -388.81858 -388.81858 0.018730461 0.020914118 0.024810261 0.010467004 -388.81858 0 Loop time of 0.618247 on 1 procs for 655 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.81244918 -388.818581216 -388.818581216 Force two-norm initial, final = 0.90774 5.29852e-05 Force max component initial, final = 0.825958 2.95298e-05 Final line search alpha, max atom move = 1 2.95298e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49705 | 0.49705 | 0.49705 | 0.0 | 80.40 Neigh | 0.032917 | 0.032917 | 0.032917 | 0.0 | 5.32 Comm | 0.023793 | 0.023793 | 0.023793 | 0.0 | 3.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.10 Other | | 0.06377 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451212 -388.75195 -388.75195 302.62266 202.89142 104.18671 600.78984 -388.75195 0 451300 -388.75673 -388.75673 -7.5575393 -10.089375 -1.1334171 -11.449826 -388.75673 0 451400 -388.75676 -388.75676 -4.1505378 -3.3282201 -1.8934403 -7.229953 -388.75676 0 451500 -388.75677 -388.75677 -5.5378443 -3.172246 -9.7155934 -3.7256936 -388.75677 0 451600 -388.75679 -388.75679 -1.3143808 -0.053149453 -2.5737997 -1.3161933 -388.75679 0 451700 -388.75679 -388.75679 -0.15240322 -0.22311665 -0.10391555 -0.13017746 -388.75679 0 451800 -388.75679 -388.75679 -0.16173364 -0.011618366 -0.27856796 -0.19501459 -388.75679 0 451900 -388.75679 -388.75679 -0.058653784 0.014076279 -0.1158859 -0.074151731 -388.75679 0 452000 -388.75679 -388.75679 -0.00019118615 0.00056656929 0.00028754459 -0.0014276723 -388.75679 0 452100 -388.75679 -388.75679 -2.202961e-08 -1.6973788e-07 -5.8216369e-08 1.6186542e-07 -388.75679 0 452200 -388.75679 -388.75679 5.5302928e-10 1.9740084e-09 -7.6303317e-10 4.4811256e-10 -388.75679 0 452235 -388.75679 -388.75679 -1.1906501e-09 5.899597e-10 -1.01993e-09 -3.1419801e-09 -388.75679 0 Loop time of 0.92949 on 1 procs for 1023 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 = -388.751954491 -388.756794023 -388.756794023 Force two-norm initial, final = 0.791807 5.2854e-12 Force max component initial, final = 0.714979 3.73894e-12 Final line search alpha, max atom move = 1 3.73894e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75435 | 0.75435 | 0.75435 | 0.0 | 81.16 Neigh | 0.045288 | 0.045288 | 0.045288 | 0.0 | 4.87 Comm | 0.033223 | 0.033223 | 0.033223 | 0.0 | 3.57 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.10 Other | | 0.09552 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 110 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452235 -388.70717 -388.70717 238.84763 187.57947 63.087553 465.87586 -388.70717 0 452300 -388.71032 -388.71032 -6.8485057 -12.860269 -15.404632 7.7193841 -388.71032 0 452400 -388.7104 -388.7104 -0.19520339 -0.26896574 -0.20611855 -0.11052589 -388.7104 0 452500 -388.7104 -388.7104 -0.018873348 -0.046418807 -0.010807202 0.00060596379 -388.7104 0 452600 -388.7104 -388.7104 -0.0035358276 -0.0029417571 -0.0042716692 -0.0033940567 -388.7104 0 452700 -388.7104 -388.7104 -2.8121879e-08 -2.8912055e-08 5.300043e-08 -1.0845401e-07 -388.7104 0 452800 -388.7104 -388.7104 2.5248247e-09 4.2427172e-09 -5.1507971e-09 8.482554e-09 -388.7104 0 452811 -388.7104 -388.7104 -2.7988186e-09 -3.9656654e-09 -7.0213446e-09 2.5905543e-09 -388.7104 0 Loop time of 0.530937 on 1 procs for 576 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.707167096 -388.710400416 -388.710400416 Force two-norm initial, final = 0.622949 1.48866e-11 Force max component initial, final = 0.554731 8.36622e-12 Final line search alpha, max atom move = 1 8.36622e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42031 | 0.42031 | 0.42031 | 0.0 | 79.16 Neigh | 0.041998 | 0.041998 | 0.041998 | 0.0 | 7.91 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 2.81 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.11 Other | | 0.05301 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452811 -388.67804 -388.67804 183.48622 187.58946 28.916415 333.95279 -388.67804 0 452900 -388.67989 -388.67989 -0.46717698 -1.0263413 0.40271722 -0.77790691 -388.67989 0 453000 -388.67989 -388.67989 -0.47272887 -1.0105098 -0.23647815 -0.17119867 -388.67989 0 453100 -388.67989 -388.67989 -0.44973688 -0.38237824 -1.2716376 0.30480521 -388.67989 0 453200 -388.67989 -388.67989 0.23774821 0.29399201 0.33308844 0.086164185 -388.67989 0 453300 -388.67989 -388.67989 0.012161997 -0.013486766 0.0044849732 0.045487784 -388.67989 0 453400 -388.67989 -388.67989 0.00064071304 0.00071209211 0.00060410876 0.00060593825 -388.67989 0 453500 -388.67989 -388.67989 0.00053154185 0.00080087234 0.0004568894 0.0003368638 -388.67989 0 453600 -388.67989 -388.67989 3.4847344e-07 7.391955e-07 1.1917819e-08 2.9430701e-07 -388.67989 0 453663 -388.67989 -388.67989 -3.8218641e-10 1.0647552e-08 -1.94832e-09 -9.8457914e-09 -388.67989 0 Loop time of 0.700423 on 1 procs for 852 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 = -388.678039431 -388.679891031 -388.679891031 Force two-norm initial, final = 0.471251 1.86788e-11 Force max component initial, final = 0.397838 1.26868e-11 Final line search alpha, max atom move = 1 1.26868e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58504 | 0.58504 | 0.58504 | 0.0 | 83.53 Neigh | 0.033349 | 0.033349 | 0.033349 | 0.0 | 4.76 Comm | 0.02851 | 0.02851 | 0.02851 | 0.0 | 4.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.11 Other | | 0.05264 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453663 -388.66334 -388.66334 112.93419 139.51462 2.1134103 197.17455 -388.66334 0 453700 -388.66398 -388.66398 9.246027 16.15757 2.743352 8.8371589 -388.66398 0 453800 -388.66407 -388.66407 -0.064023284 -0.49127405 -0.10219206 0.40139626 -388.66407 0 453900 -388.66407 -388.66407 0.00067303545 0.0014614623 -0.0049607207 0.0055183648 -388.66407 0 454000 -388.66407 -388.66407 0.0040804675 0.0044162827 0.0044507866 0.0033743331 -388.66407 0 454100 -388.66407 -388.66407 -2.3268271e-07 -1.7402702e-07 -9.59345e-08 -4.280866e-07 -388.66407 0 454180 -388.66407 -388.66407 1.0599212e-08 9.3232011e-09 7.3678832e-09 1.5106551e-08 -388.66407 0 Loop time of 0.353481 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663341635 -388.664065724 -388.664065724 Force two-norm initial, final = 0.295246 2.33533e-11 Force max component initial, final = 0.234985 1.80033e-11 Final line search alpha, max atom move = 1 1.80033e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28503 | 0.28503 | 0.28503 | 0.0 | 80.63 Neigh | 0.019512 | 0.019512 | 0.019512 | 0.0 | 5.52 Comm | 0.012184 | 0.012184 | 0.012184 | 0.0 | 3.45 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.14 Other | | 0.03616 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454180 -388.66006 -388.66006 54.142868 77.066367 -6.2986821 91.660919 -388.66006 0 454200 -388.66016 -388.66016 -0.65745456 -1.1028304 -1.1996389 0.33010564 -388.66016 0 454300 -388.66019 -388.66019 -0.013698184 -0.072195953 0.0049405434 0.026160857 -388.66019 0 454400 -388.66019 -388.66019 -0.00058920809 -0.00027087352 0.0039543737 -0.0054511245 -388.66019 0 454500 -388.66019 -388.66019 -0.00044258586 -0.0011937383 -0.00084434001 0.00071032077 -388.66019 0 454600 -388.66019 -388.66019 -4.0579414e-06 -5.016484e-06 -3.7007469e-06 -3.4565932e-06 -388.66019 0 454700 -388.66019 -388.66019 -5.3440429e-09 -3.0362871e-08 -5.6353468e-09 1.9966089e-08 -388.66019 0 454729 -388.66019 -388.66019 -2.1669101e-09 -3.0509876e-09 -1.5173856e-09 -1.9323572e-09 -388.66019 0 Loop time of 0.386399 on 1 procs for 549 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.660058455 -388.660187415 -388.660187415 Force two-norm initial, final = 0.144758 5.3923e-12 Force max component initial, final = 0.109266 3.63715e-12 Final line search alpha, max atom move = 1 3.63715e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31856 | 0.31856 | 0.31856 | 0.0 | 82.44 Neigh | 0.013597 | 0.013597 | 0.013597 | 0.0 | 3.52 Comm | 0.013023 | 0.013023 | 0.013023 | 0.0 | 3.37 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.15 Other | | 0.04056 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 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 : 454729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454729 -388.66659 -388.66659 -40.97869 -76.492914 -15.095188 -31.347968 -388.66659 0 454800 -388.66666 -388.66666 0.19546098 -0.99661568 2.1282003 -0.54520167 -388.66666 0 454900 -388.66666 -388.66666 1.4514887 1.9844668 0.89052691 1.4794725 -388.66666 0 455000 -388.66667 -388.66667 0.17906999 0.38663856 0.64296233 -0.49239091 -388.66667 0 455100 -388.66667 -388.66667 -0.058773256 -0.041516309 -0.086994717 -0.047808743 -388.66667 0 455161 -388.66667 -388.66667 -6.5429798e-05 0.00085376998 -0.00031086234 -0.00073919703 -388.66667 0 Loop time of 0.290754 on 1 procs for 432 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666586848 -388.666665393 -388.666665393 Force two-norm initial, final = 0.10325 6.07043e-06 Force max component initial, final = 0.0911962 1.73502e-06 Final line search alpha, max atom move = 1 1.73502e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24778 | 0.24778 | 0.24778 | 0.0 | 85.22 Neigh | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.20 Comm | 0.0095708 | 0.0095708 | 0.0095708 | 0.0 | 3.29 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.15 Other | | 0.03231 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 2 Dangerous builds = 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 : 455161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455161 -388.68463 -388.68463 -98.096577 -130.93007 -25.274816 -138.08484 -388.68463 0 455200 -388.68523 -388.68523 -6.3469564 -11.075095 2.368779 -10.334553 -388.68523 0 455300 -388.68527 -388.68527 0.56649959 2.1451466 -1.6291003 1.1834524 -388.68527 0 455400 -388.68527 -388.68527 0.012720466 0.0089779915 0.001263315 0.027920093 -388.68527 0 455500 -388.68527 -388.68527 -4.2954012e-05 6.5989139e-05 0.00042941217 -0.00062426334 -388.68527 0 455600 -388.68527 -388.68527 1.1678465e-05 -1.2295558e-05 4.8291645e-05 -9.6069176e-07 -388.68527 0 455693 -388.68527 -388.68527 2.1860061e-09 3.3868143e-09 3.7927551e-09 -6.2155095e-10 -388.68527 0 Loop time of 0.349488 on 1 procs for 532 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.684631647 -388.68527362 -388.68527362 Force two-norm initial, final = 0.23786 1.74705e-11 Force max component initial, final = 0.164612 4.51978e-12 Final line search alpha, max atom move = 1 4.51978e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28848 | 0.28848 | 0.28848 | 0.0 | 82.54 Neigh | 0.011857 | 0.011857 | 0.011857 | 0.0 | 3.39 Comm | 0.011819 | 0.011819 | 0.011819 | 0.0 | 3.38 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.14 Other | | 0.03674 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455693 -388.71659 -388.71659 -171.37843 -196.87269 -46.766558 -270.49605 -388.71659 0 455700 -388.71771 -388.71771 -3.4866991 -4.3757544 7.3896927 -13.474036 -388.71771 0 455800 -388.71838 -388.71838 -0.2639767 -0.44542738 -0.19840577 -0.14809694 -388.71838 0 455900 -388.71838 -388.71838 0.48654908 0.94540966 0.27098511 0.24325248 -388.71838 0 456000 -388.71838 -388.71838 0.34157825 0.16973232 0.2641406 0.59086184 -388.71838 0 456100 -388.71838 -388.71838 -0.70756758 -1.0251982 -0.63608176 -0.46142278 -388.71838 0 456200 -388.71838 -388.71838 -0.002002394 0.0093564715 0.025168168 -0.040531821 -388.71838 0 456291 -388.71838 -388.71838 -0.00064317062 -0.00096407116 -0.00084119897 -0.00012424173 -388.71838 0 Loop time of 0.390078 on 1 procs for 598 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.716589775 -388.718381581 -388.718381581 Force two-norm initial, final = 0.417408 1.55376e-06 Force max component initial, final = 0.322382 1.14878e-06 Final line search alpha, max atom move = 1 1.14878e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32226 | 0.32226 | 0.32226 | 0.0 | 82.61 Neigh | 0.013841 | 0.013841 | 0.013841 | 0.0 | 3.55 Comm | 0.013037 | 0.013037 | 0.013037 | 0.0 | 3.34 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.15 Other | | 0.04026 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456291 -388.76321 -388.76321 -206.24902 -189.57286 -63.955503 -365.21869 -388.76321 0 456300 -388.76508 -388.76508 -95.112143 -188.95195 -162.06307 65.678591 -388.76508 0 456400 -388.76599 -388.76599 -1.1110173 -1.5420209 -0.71510829 -1.0759228 -388.76599 0 456500 -388.76601 -388.76601 0.072904336 0.019463474 0.13689946 0.062350072 -388.76601 0 456600 -388.76601 -388.76601 0.76657045 1.1622147 0.87026879 0.26722783 -388.76601 0 456700 -388.76601 -388.76601 -0.018218766 -0.29781392 -0.0035489866 0.2467066 -388.76601 0 456800 -388.76601 -388.76601 -1.1276126e-05 4.0606202e-06 3.9369679e-05 -7.7258676e-05 -388.76601 0 456900 -388.76601 -388.76601 -4.155209e-07 -3.0897207e-07 -2.7896346e-07 -6.5862718e-07 -388.76601 0 457000 -388.76601 -388.76601 1.1508938e-09 5.89939e-10 1.6058827e-11 2.8466834e-09 -388.76601 0 457042 -388.76601 -388.76601 -1.9714176e-09 -3.7741346e-09 -1.0722239e-09 -1.0678945e-09 -388.76601 0 Loop time of 0.688945 on 1 procs for 751 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.763205757 -388.766014749 -388.766014749 Force two-norm initial, final = 0.516497 5.3976e-12 Force max component initial, final = 0.435109 4.49503e-12 Final line search alpha, max atom move = 1 4.49503e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55846 | 0.55846 | 0.55846 | 0.0 | 81.06 Neigh | 0.038416 | 0.038416 | 0.038416 | 0.0 | 5.58 Comm | 0.038192 | 0.038192 | 0.038192 | 0.0 | 5.54 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.10 Other | | 0.05301 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457042 -388.82336 -388.82336 -251.66911 -201.26726 -88.674636 -465.06544 -388.82336 0 457100 -388.82742 -388.82742 -31.509029 -83.703642 -38.425519 27.602075 -388.82742 0 457200 -388.82747 -388.82747 -2.2712891 -0.80731035 -1.7281481 -4.2784089 -388.82747 0 457300 -388.82747 -388.82747 -1.1708049 -0.055415089 -2.1932828 -1.2637168 -388.82747 0 457400 -388.82747 -388.82747 -0.0013018169 0.017946872 0.014796722 -0.036649045 -388.82747 0 457500 -388.82747 -388.82747 -0.0016709473 -0.0013990119 -0.0012841918 -0.0023296383 -388.82747 0 457600 -388.82747 -388.82747 0.00089445194 0.00069264568 0.00077885655 0.0012118536 -388.82747 0 457700 -388.82747 -388.82747 -2.8549544e-06 -2.5435556e-06 -2.6650966e-06 -3.356211e-06 -388.82747 0 457800 -388.82747 -388.82747 -3.361379e-09 -1.4597479e-08 -5.7815483e-09 1.029489e-08 -388.82747 0 457854 -388.82747 -388.82747 -8.9082781e-09 -4.0853104e-09 -7.1855144e-09 -1.545401e-08 -388.82747 0 Loop time of 0.637823 on 1 procs for 812 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.823359993 -388.827473648 -388.827473648 Force two-norm initial, final = 0.638246 2.19961e-11 Force max component initial, final = 0.553821 1.84034e-11 Final line search alpha, max atom move = 1 1.84034e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51668 | 0.51668 | 0.51668 | 0.0 | 81.01 Neigh | 0.036063 | 0.036063 | 0.036063 | 0.0 | 5.65 Comm | 0.026513 | 0.026513 | 0.026513 | 0.0 | 4.16 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.13 Other | | 0.05764 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457854 -388.89759 -388.89759 -291.14741 -219.66867 -108.07585 -545.69771 -388.89759 0 457900 -388.90244 -388.90244 -22.104497 -26.564711 -35.789235 -3.9595443 -388.90244 0 458000 -388.90273 -388.90273 1.5939093 -1.5944087 6.093216 0.2829205 -388.90273 0 458100 -388.90273 -388.90273 -0.090646266 -0.11560606 -0.08073563 -0.075597107 -388.90273 0 458200 -388.90273 -388.90273 -0.01615093 -0.019885055 -0.022557034 -0.0060107009 -388.90273 0 458300 -388.90273 -388.90273 5.705938e-06 2.2827709e-05 -7.1248755e-05 6.553886e-05 -388.90273 0 458400 -388.90273 -388.90273 1.1569138e-07 2.8826161e-06 -9.4297294e-06 6.8941874e-06 -388.90273 0 458416 -388.90273 -388.90273 1.6345398e-07 -4.490367e-07 2.3563361e-06 -1.4169374e-06 -388.90273 0 Loop time of 0.37212 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.897591658 -388.902734626 -388.902734626 Force two-norm initial, final = 0.742347 3.49265e-09 Force max component initial, final = 0.64951 2.80276e-09 Final line search alpha, max atom move = 1 2.80276e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29499 | 0.29499 | 0.29499 | 0.0 | 79.27 Neigh | 0.026663 | 0.026663 | 0.026663 | 0.0 | 7.17 Comm | 0.013061 | 0.013061 | 0.013061 | 0.0 | 3.51 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.13 Other | | 0.03682 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 77 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458416 -388.98336 -388.98336 -340.63052 -241.94365 -115.07471 -664.87321 -388.98336 0 458500 -388.98985 -388.98985 5.7246976 5.7462145 2.509114 8.9187645 -388.98985 0 458600 -388.98986 -388.98986 2.4571054 3.1518966 2.2755581 1.9438616 -388.98986 0 458700 -388.98986 -388.98986 1.4534197 1.6859237 2.2233315 0.45100393 -388.98986 0 458800 -388.98987 -388.98987 -0.29821412 -0.80572451 0.068496107 -0.15741396 -388.98987 0 458900 -388.98987 -388.98987 0.17805787 0.10137941 0.26562184 0.16717236 -388.98987 0 459000 -388.98987 -388.98987 0.11627711 -0.022138216 0.21055287 0.16041666 -388.98987 0 459100 -388.98987 -388.98987 0.047880604 -0.029281651 0.15578203 0.017141437 -388.98987 0 459200 -388.98987 -388.98987 -0.00018291083 0.0009583607 -0.00086305996 -0.00064403323 -388.98987 0 459300 -388.98987 -388.98987 -3.1952908e-07 -3.4998885e-07 -3.1267903e-07 -2.9591935e-07 -388.98987 0 459400 -388.98987 -388.98987 -1.7735605e-08 -1.8943898e-08 -2.8923421e-08 -5.3394952e-09 -388.98987 0 459415 -388.98987 -388.98987 1.876856e-08 2.6312725e-08 1.8114134e-08 1.1878821e-08 -388.98987 0 Loop time of 0.623592 on 1 procs for 999 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 = -388.983357153 -388.989867396 -388.989867396 Force two-norm initial, final = 0.885027 4.24241e-11 Force max component initial, final = 0.79092 3.12843e-11 Final line search alpha, max atom move = 1 3.12843e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51875 | 0.51875 | 0.51875 | 0.0 | 83.19 Neigh | 0.018856 | 0.018856 | 0.018856 | 0.0 | 3.02 Comm | 0.021004 | 0.021004 | 0.021004 | 0.0 | 3.37 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.14 Other | | 0.06394 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459415 -389.07861 -389.07861 -345.11126 -209.14185 -109.09389 -717.09804 -389.07861 0 459500 -389.08558 -389.08558 6.6948918 9.8183323 2.9672128 7.2991301 -389.08558 0 459600 -389.08563 -389.08563 5.859826 6.9886417 13.237984 -2.6471481 -389.08563 0 459700 -389.08564 -389.08564 3.7766029 0.0057622547 4.1231615 7.2008849 -389.08564 0 459800 -389.08566 -389.08566 -0.02651932 -1.1611151 0.59707633 0.48448082 -389.08566 0 459900 -389.08566 -389.08566 -0.00130097 -0.0021774244 -0.0002037695 -0.0015217162 -389.08566 0 460000 -389.08566 -389.08566 -0.00021532568 -0.00021932068 -0.00025560038 -0.00017105597 -389.08566 0 460100 -389.08566 -389.08566 -2.3296391e-06 -2.7489581e-06 -4.1904672e-06 -4.9491974e-08 -389.08566 0 460200 -389.08566 -389.08566 6.4055348e-09 2.5845547e-08 -3.9418463e-08 3.278952e-08 -389.08566 0 460300 -389.08566 -389.08566 -2.0299929e-08 -2.1605071e-08 -1.4260277e-08 -2.503444e-08 -389.08566 0 460400 -389.08566 -389.08566 9.1699557e-10 1.8732749e-09 1.5498526e-09 -6.7214088e-10 -389.08566 0 460415 -389.08566 -389.08566 7.3340042e-10 3.165888e-09 2.666231e-09 -3.6319178e-09 -389.08566 0 Loop time of 0.671433 on 1 procs for 1000 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078611469 -389.085657074 -389.085657074 Force two-norm initial, final = 0.932039 6.99756e-12 Force max component initial, final = 0.852524 4.31841e-12 Final line search alpha, max atom move = 1 4.31841e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5324 | 0.5324 | 0.5324 | 0.0 | 79.29 Neigh | 0.045644 | 0.045644 | 0.045644 | 0.0 | 6.80 Comm | 0.023987 | 0.023987 | 0.023987 | 0.0 | 3.57 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.14 Other | | 0.06827 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460415 -389.17738 -389.17738 -334.40251 -162.79179 -97.003928 -743.41181 -389.17738 0 460500 -389.18446 -389.18446 4.958027 2.7982619 12.808158 -0.73233873 -389.18446 0 460600 -389.1845 -389.1845 -0.77300314 -1.1101576 -0.25255737 -0.9562945 -389.1845 0 460700 -389.1845 -389.1845 -0.42357485 -0.23373687 -0.91148628 -0.12550139 -389.1845 0 460800 -389.1845 -389.1845 2.0506933 1.4190814 2.9668368 1.7661618 -389.1845 0 460900 -389.18451 -389.18451 -0.13972021 -0.13935881 -0.088415628 -0.19138618 -389.18451 0 461000 -389.18451 -389.18451 -0.016389867 -0.018281189 0.014672232 -0.045560645 -389.18451 0 461100 -389.18451 -389.18451 -0.0051677257 -0.0051800403 -0.0052071827 -0.005115954 -389.18451 0 461200 -389.18451 -389.18451 -1.6986165e-05 -1.9603909e-05 -1.4896846e-05 -1.6457741e-05 -389.18451 0 461300 -389.18451 -389.18451 -3.4479777e-08 -2.9909804e-08 -4.1891243e-08 -3.1638285e-08 -389.18451 0 461373 -389.18451 -389.18451 1.5222524e-08 3.0035271e-08 -8.8701708e-10 1.6519318e-08 -389.18451 0 Loop time of 0.612397 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177381496 -389.184505325 -389.184505325 Force two-norm initial, final = 0.946919 4.10037e-11 Force max component initial, final = 0.883285 3.56629e-11 Final line search alpha, max atom move = 1 3.56629e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49178 | 0.49178 | 0.49178 | 0.0 | 80.30 Neigh | 0.035466 | 0.035466 | 0.035466 | 0.0 | 5.79 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 3.51 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.14 Other | | 0.06261 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 101 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461373 -389.27169 -389.27169 -312.62636 -148.07841 -81.872671 -707.928 -389.27169 0 461400 -389.27735 -389.27735 19.277423 41.329545 35.183007 -18.680284 -389.27735 0 461500 -389.27784 -389.27784 -1.3256795 0.03529321 -3.6050179 -0.40731367 -389.27784 0 461600 -389.27784 -389.27784 0.26392484 0.50052905 1.3193836 -1.0281381 -389.27784 0 461700 -389.27784 -389.27784 0.28278667 0.50046048 0.47348819 -0.12558866 -389.27784 0 461800 -389.27784 -389.27784 -0.1697025 -0.56824814 -0.13103931 0.19017993 -389.27784 0 461900 -389.27784 -389.27784 -0.01118989 -0.010036733 -0.0077533653 -0.01577957 -389.27784 0 462000 -389.27784 -389.27784 -0.0029527452 -0.0076152008 0.0094194912 -0.010662526 -389.27784 0 462100 -389.27784 -389.27784 4.1280227e-05 -0.0014499392 -0.0026311169 0.0042048968 -389.27784 0 462200 -389.27784 -389.27784 7.2298108e-07 -1.498067e-07 3.3304635e-06 -1.0117136e-06 -389.27784 0 462300 -389.27784 -389.27784 -6.0355426e-09 -6.296522e-09 -5.1706035e-09 -6.6395024e-09 -389.27784 0 462400 -389.27784 -389.27784 -8.0411403e-10 -2.5014891e-10 -2.9336588e-09 7.7146566e-10 -389.27784 0 462434 -389.27784 -389.27784 -5.1390278e-09 1.5853492e-09 -7.2588753e-09 -9.7435574e-09 -389.27784 0 Loop time of 0.657723 on 1 procs for 1061 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.271694776 -389.277839702 -389.277839702 Force two-norm initial, final = 0.8987 1.47791e-11 Force max component initial, final = 0.840669 1.15734e-11 Final line search alpha, max atom move = 1 1.15734e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54494 | 0.54494 | 0.54494 | 0.0 | 82.85 Neigh | 0.020372 | 0.020372 | 0.020372 | 0.0 | 3.10 Comm | 0.022337 | 0.022337 | 0.022337 | 0.0 | 3.40 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.14 Other | | 0.06895 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462434 -389.35014 -389.35014 -277.2343 -143.75126 -73.65654 -614.29509 -389.35014 0 462500 -389.35473 -389.35473 -7.9977564 -6.9620367 -6.1296781 -10.901554 -389.35473 0 462600 -389.35486 -389.35486 0.19584318 6.6037826 -1.7125299 -4.3037231 -389.35486 0 462700 -389.35486 -389.35486 0.80461126 0.34721781 1.294033 0.77258292 -389.35486 0 462800 -389.35486 -389.35486 -0.0010757937 -0.0013987506 -0.0012847361 -0.00054389461 -389.35486 0 462900 -389.35486 -389.35486 -4.0608679e-05 -0.00013288506 4.742169e-05 -3.6362662e-05 -389.35486 0 463000 -389.35486 -389.35486 9.3111507e-09 1.2564662e-08 -1.091273e-09 1.6460063e-08 -389.35486 0 463055 -389.35486 -389.35486 -4.9980276e-10 -3.4453097e-10 -4.6542939e-10 -6.8944791e-10 -389.35486 0 Loop time of 0.448096 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350143861 -389.354859458 -389.354859458 Force two-norm initial, final = 0.785243 2.90753e-12 Force max component initial, final = 0.729149 8.18536e-13 Final line search alpha, max atom move = 1 8.18536e-13 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33963 | 0.33963 | 0.33963 | 0.0 | 75.79 Neigh | 0.0478 | 0.0478 | 0.0478 | 0.0 | 10.67 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 3.68 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.14 Other | | 0.04344 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 126 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463055 -389.40192 -389.40192 -213.29159 -86.455888 -81.079903 -472.33898 -389.40192 0 463100 -389.40422 -389.40422 49.765344 39.662681 70.1395 39.493851 -389.40422 0 463200 -389.40435 -389.40435 -1.2360069 -1.7741694 -0.95690807 -0.97694317 -389.40435 0 463300 -389.40436 -389.40436 -0.27654051 -0.034777469 0.26255117 -1.0573952 -389.40436 0 463400 -389.40436 -389.40436 -0.067220457 -0.037795452 -0.048239214 -0.1156267 -389.40436 0 463500 -389.40436 -389.40436 -8.9694239e-06 -7.9438962e-06 -9.8796673e-06 -9.0847084e-06 -389.40436 0 463600 -389.40436 -389.40436 -2.8295873e-07 -2.9602289e-07 -2.7347534e-07 -2.7937796e-07 -389.40436 0 463700 -389.40436 -389.40436 -6.9669686e-09 -7.8836344e-09 -1.11626e-08 -1.8546714e-09 -389.40436 0 463703 -389.40436 -389.40436 3.7154528e-09 3.7513526e-09 3.0759564e-09 4.3190493e-09 -389.40436 0 Loop time of 0.406264 on 1 procs for 648 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401916579 -389.40436211 -389.40436211 Force two-norm initial, final = 0.59923 9.01531e-12 Force max component initial, final = 0.560437 5.12552e-12 Final line search alpha, max atom move = 1 5.12552e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32665 | 0.32665 | 0.32665 | 0.0 | 80.40 Neigh | 0.024307 | 0.024307 | 0.024307 | 0.0 | 5.98 Comm | 0.014275 | 0.014275 | 0.014275 | 0.0 | 3.51 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.14 Other | | 0.04036 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463703 -389.41452 -389.41452 -38.167325 32.731461 -52.293306 -94.940131 -389.41452 0 463800 -389.41458 -389.41458 -3.1978336 -5.1300397 -5.3286898 0.86522881 -389.41458 0 463900 -389.41458 -389.41458 -1.6191396 -3.3799433 -1.7996525 0.32217684 -389.41458 0 464000 -389.41458 -389.41458 -0.87040722 -1.8468424 -0.69812471 -0.066254523 -389.41458 0 464100 -389.41458 -389.41458 -0.038035197 0.18973567 0.0053299989 -0.30917126 -389.41458 0 464200 -389.41458 -389.41458 -0.01623082 -0.016908098 -0.016718835 -0.015065526 -389.41458 0 464300 -389.41458 -389.41458 -0.010861242 -0.014176586 -0.0096582634 -0.0087488778 -389.41458 0 464400 -389.41458 -389.41458 -0.00019812465 -0.000435267 5.8975167e-05 -0.00021808213 -389.41458 0 464500 -389.41458 -389.41458 -1.725797e-07 -5.545656e-07 -8.3577543e-07 8.7260194e-07 -389.41458 0 464600 -389.41458 -389.41458 -3.1923947e-10 9.2468618e-11 -6.6275075e-10 -3.8743629e-10 -389.41458 0 464700 -389.41458 -389.41458 1.944806e-09 2.7221512e-09 3.1644491e-09 -5.2182335e-11 -389.41458 0 464710 -389.41458 -389.41458 -9.7162786e-10 -1.1912285e-09 -1.4070978e-09 -3.1655723e-10 -389.41458 0 Loop time of 0.694639 on 1 procs for 1007 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414519915 -389.414581085 -389.414581085 Force two-norm initial, final = 0.135511 2.42232e-12 Force max component initial, final = 0.112617 1.66909e-12 Final line search alpha, max atom move = 1 1.66909e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57434 | 0.57434 | 0.57434 | 0.0 | 82.68 Neigh | 0.0046585 | 0.0046585 | 0.0046585 | 0.0 | 0.67 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 2.89 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.12 Other | | 0.09454 | | | 13.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 464710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464710 -389.38415 -389.38415 123.14669 100.18889 -2.481075 271.73225 -389.38415 0 464800 -389.38527 -389.38527 2.3919688 3.3863667 3.1174915 0.67204829 -389.38527 0 464900 -389.38527 -389.38527 -0.18239821 -0.1901827 -0.21882758 -0.13818435 -389.38527 0 464970 -389.38527 -389.38527 -0.0033738869 -0.0057312862 0.016907083 -0.021297457 -389.38527 0 Loop time of 0.273537 on 1 procs for 260 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38415154 -389.38527479 -389.38527479 Force two-norm initial, final = 0.364644 3.36368e-05 Force max component initial, final = 0.322309 2.52596e-05 Final line search alpha, max atom move = 1 2.52596e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20358 | 0.20358 | 0.20358 | 0.0 | 74.43 Neigh | 0.034844 | 0.034844 | 0.034844 | 0.0 | 12.74 Comm | 0.0070493 | 0.0070493 | 0.0070493 | 0.0 | 2.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.10 Other | | 0.02776 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464970 -389.3251 -389.3251 201.55717 98.601453 37.156992 468.91305 -389.3251 0 465000 -389.32805 -389.32805 -7.8909559 -4.4678293 -11.083493 -8.1215452 -389.32805 0 465100 -389.32819 -389.32819 -3.9050558 -2.017379 -3.8401673 -5.8576212 -389.32819 0 465200 -389.3282 -389.3282 -3.3299412 -5.5837954 -3.5268306 -0.87919748 -389.3282 0 465300 -389.3282 -389.3282 -1.3927597 -0.52949598 -1.0710374 -2.5777458 -389.3282 0 465400 -389.32821 -389.32821 0.0015916366 0.0053306583 0.067284529 -0.067840277 -389.32821 0 465500 -389.32821 -389.32821 0.0044371458 0.044395498 -0.015801438 -0.015282623 -389.32821 0 465600 -389.32821 -389.32821 -3.345314e-05 5.1307487e-05 0.00035088382 -0.00050255072 -389.32821 0 465700 -389.32821 -389.32821 2.3101157e-05 1.9917338e-05 2.6249121e-05 2.313701e-05 -389.32821 0 465800 -389.32821 -389.32821 9.6619388e-09 1.8872062e-08 1.6281971e-08 -6.1682158e-09 -389.32821 0 465900 -389.32821 -389.32821 3.7894471e-09 -7.788819e-10 5.1920704e-09 6.9551529e-09 -389.32821 0 465914 -389.32821 -389.32821 -1.5959376e-09 -1.4471896e-10 -2.0760048e-09 -2.5670891e-09 -389.32821 0 Loop time of 0.832791 on 1 procs for 944 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325103508 -389.328206477 -389.328206477 Force two-norm initial, final = 0.606915 4.06326e-12 Force max component initial, final = 0.556277 3.04498e-12 Final line search alpha, max atom move = 1 3.04498e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68392 | 0.68392 | 0.68392 | 0.0 | 82.12 Neigh | 0.027106 | 0.027106 | 0.027106 | 0.0 | 3.25 Comm | 0.030651 | 0.030651 | 0.030651 | 0.0 | 3.68 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.10 Other | | 0.09008 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465914 -389.24838 -389.24838 234.90389 77.079627 62.42466 565.2074 -389.24838 0 466000 -389.25243 -389.25243 1.8173182 8.5049866 -6.44378 3.3907479 -389.25243 0 466100 -389.25243 -389.25243 0.37296116 -0.15156072 0.42584656 0.84459765 -389.25243 0 466200 -389.25243 -389.25243 0.41549791 0.94400836 -0.10539673 0.40788208 -389.25243 0 466300 -389.25243 -389.25243 0.574376 0.6710055 0.63758758 0.41453492 -389.25243 0 466400 -389.25243 -389.25243 0.016163575 0.059836388 -0.0140269 0.0026812366 -389.25243 0 466500 -389.25243 -389.25243 1.7348536e-05 9.2835988e-05 -7.3341982e-05 3.2551601e-05 -389.25243 0 466600 -389.25243 -389.25243 3.3277881e-07 -2.1060394e-07 9.6345488e-07 2.4548548e-07 -389.25243 0 466700 -389.25243 -389.25243 -1.9868396e-09 2.8433816e-08 -6.7037507e-09 -2.7690585e-08 -389.25243 0 466783 -389.25243 -389.25243 -7.3135392e-09 -4.3689417e-09 -4.825963e-09 -1.2745713e-08 -389.25243 0 Loop time of 0.561914 on 1 procs for 869 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248377476 -389.252431035 -389.252431035 Force two-norm initial, final = 0.720518 1.73826e-11 Force max component initial, final = 0.670676 1.51217e-11 Final line search alpha, max atom move = 1 1.51217e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47102 | 0.47102 | 0.47102 | 0.0 | 83.82 Neigh | 0.013826 | 0.013826 | 0.013826 | 0.0 | 2.46 Comm | 0.018555 | 0.018555 | 0.018555 | 0.0 | 3.30 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.15 Other | | 0.05755 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466783 -389.16155 -389.16155 268.05543 84.828715 90.540096 628.79748 -389.16155 0 466800 -389.16573 -389.16573 25.514784 113.20363 13.551154 -50.210431 -389.16573 0 466900 -389.1662 -389.1662 -4.2259495 -2.2492236 -5.5658093 -4.8628157 -389.1662 0 467000 -389.16621 -389.16621 -3.2240066 -2.0705465 -3.9944921 -3.6069812 -389.16621 0 467100 -389.16621 -389.16621 -1.5471651 -1.4538269 -1.6593498 -1.5283185 -389.16621 0 467200 -389.16622 -389.16622 0.17094443 0.15406366 0.1994822 0.15928743 -389.16622 0 467293 -389.16622 -389.16622 0.078590009 0.08205625 0.092034356 0.06167942 -389.16622 0 Loop time of 0.355614 on 1 procs for 510 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161550346 -389.166217883 -389.166217883 Force two-norm initial, final = 0.799875 0.000165589 Force max component initial, final = 0.746352 0.000109284 Final line search alpha, max atom move = 1 0.000109284 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29005 | 0.29005 | 0.29005 | 0.0 | 81.56 Neigh | 0.015779 | 0.015779 | 0.015779 | 0.0 | 4.44 Comm | 0.012126 | 0.012126 | 0.012126 | 0.0 | 3.41 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.14 Other | | 0.03707 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467293 -389.10862 -389.10862 194.88217 39.244588 110.92617 434.47575 -389.10862 0 467300 -389.10996 -389.10996 76.756946 149.08471 62.004916 19.181211 -389.10996 0 467400 -389.11058 -389.11058 6.0434198 -2.487161 11.948309 8.6691109 -389.11058 0 467500 -389.1106 -389.1106 2.476745 0.44581932 1.5942535 5.3901621 -389.1106 0 467600 -389.11061 -389.11061 3.1782152 1.3615329 0.5936582 7.5794545 -389.11061 0 467700 -389.11061 -389.11061 0.059016451 0.14740303 0.22324102 -0.1935947 -389.11061 0 467800 -389.11061 -389.11061 0.025254514 -0.010546535 0.12841804 -0.042107963 -389.11061 0 467900 -389.11061 -389.11061 0.23498535 0.30697191 0.27649534 0.12148879 -389.11061 0 468000 -389.11061 -389.11061 -0.0010860676 -0.030858736 -0.010542254 0.038142788 -389.11061 0 468100 -389.11061 -389.11061 0.00037732375 0.00047590108 0.00049582572 0.00016024444 -389.11061 0 468147 -389.11061 -389.11061 4.7736034e-05 0.00017493053 0.0002493853 -0.00028110773 -389.11061 0 Loop time of 0.543125 on 1 procs for 854 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.108622552 -389.110611865 -389.110611865 Force two-norm initial, final = 0.554882 5.02766e-07 Force max component initial, final = 0.515887 3.33751e-07 Final line search alpha, max atom move = 1 3.33751e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43666 | 0.43666 | 0.43666 | 0.0 | 80.40 Neigh | 0.033866 | 0.033866 | 0.033866 | 0.0 | 6.24 Comm | 0.01875 | 0.01875 | 0.01875 | 0.0 | 3.45 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.13 Other | | 0.05299 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468147 -389.013 -389.013 325.85485 144.07964 127.08767 706.39725 -389.013 0 468200 -389.01866 -389.01866 -11.535351 7.3746689 -2.7153938 -39.265329 -389.01866 0 468300 -389.01881 -389.01881 -1.5956396 -2.5616682 -2.7323638 0.50711326 -389.01881 0 468400 -389.01881 -389.01881 0.045794648 -0.96504081 -0.67823139 1.7806561 -389.01881 0 468500 -389.01881 -389.01881 -0.048335199 -0.10661635 0.48239822 -0.52078746 -389.01881 0 468600 -389.01881 -389.01881 4.2783554e-06 0.00023704794 0.00030137366 -0.00052558654 -389.01881 0 468700 -389.01881 -389.01881 2.6190344e-06 4.9211585e-06 8.2512582e-06 -5.3153135e-06 -389.01881 0 468800 -389.01881 -389.01881 7.1377176e-07 1.2731562e-06 7.6303992e-07 1.0511921e-07 -389.01881 0 468844 -389.01881 -389.01881 -1.8100457e-08 -1.8590922e-08 -1.7996712e-08 -1.7713736e-08 -389.01881 0 Loop time of 0.464017 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013003254 -389.018814968 -389.018814968 Force two-norm initial, final = 0.90775 4.36377e-11 Force max component initial, final = 0.838999 2.20927e-11 Final line search alpha, max atom move = 1 2.20927e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38072 | 0.38072 | 0.38072 | 0.0 | 82.05 Neigh | 0.017737 | 0.017737 | 0.017737 | 0.0 | 3.82 Comm | 0.015756 | 0.015756 | 0.015756 | 0.0 | 3.40 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.14 Other | | 0.04903 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468844 -388.92987 -388.92987 330.21846 162.21492 137.77746 690.66302 -388.92987 0 468900 -388.93529 -388.93529 -25.776114 -40.222448 -28.694651 -8.4112436 -388.93529 0 469000 -388.93546 -388.93546 -0.24550349 -2.0424958 -0.30366187 1.6096472 -388.93546 0 469100 -388.93547 -388.93547 -0.0069051404 0.00060535018 -0.0079250886 -0.013395683 -388.93547 0 469200 -388.93547 -388.93547 -0.0002447915 -0.00024459639 -0.00027166873 -0.00021810937 -388.93547 0 469300 -388.93547 -388.93547 -2.0919263e-07 -3.509358e-07 -1.1979724e-07 -1.5684486e-07 -388.93547 0 469400 -388.93547 -388.93547 -3.1610785e-10 -2.5853554e-11 -3.5822638e-10 -5.6424361e-10 -388.93547 0 469436 -388.93547 -388.93547 -1.7403017e-09 -4.2577113e-09 -1.4022664e-09 4.3907272e-10 -388.93547 0 Loop time of 0.392445 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.929873476 -388.935465995 -388.935465995 Force two-norm initial, final = 0.892152 5.46388e-12 Force max component initial, final = 0.820726 5.06226e-12 Final line search alpha, max atom move = 1 5.06226e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30783 | 0.30783 | 0.30783 | 0.0 | 78.44 Neigh | 0.031804 | 0.031804 | 0.031804 | 0.0 | 8.10 Comm | 0.013952 | 0.013952 | 0.013952 | 0.0 | 3.56 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.14 Other | | 0.03821 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469436 -388.8609 -388.8609 303.05919 161.92329 123.02624 624.22803 -388.8609 0 469500 -388.8655 -388.8655 18.173344 30.592681 34.026707 -10.099357 -388.8655 0 469600 -388.86562 -388.86562 0.70790566 1.4082858 1.1922365 -0.47680537 -388.86562 0 469700 -388.86562 -388.86562 1.2736875 2.3354535 1.638194 -0.15258483 -388.86562 0 469800 -388.86562 -388.86562 -0.47851875 0.0053885385 -1.2783476 -0.1625972 -388.86562 0 469900 -388.86563 -388.86563 -0.016128097 -0.070142442 0.00366668 0.018091472 -388.86563 0 470000 -388.86563 -388.86563 0.0028374718 -0.0021223055 -0.0017559666 0.012390688 -388.86563 0 470100 -388.86563 -388.86563 0.0003114727 0.00043103622 0.00029662246 0.00020675941 -388.86563 0 470128 -388.86563 -388.86563 1.1102576e-05 -3.4192908e-06 -7.7217156e-06 4.4448735e-05 -388.86563 0 Loop time of 0.460579 on 1 procs for 692 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860903532 -388.865625836 -388.865625836 Force two-norm initial, final = 0.808957 6.85127e-08 Force max component initial, final = 0.742193 5.28453e-08 Final line search alpha, max atom move = 1 5.28453e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37329 | 0.37329 | 0.37329 | 0.0 | 81.05 Neigh | 0.024409 | 0.024409 | 0.024409 | 0.0 | 5.30 Comm | 0.015555 | 0.015555 | 0.015555 | 0.0 | 3.38 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.15 Other | | 0.04652 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470128 -388.80799 -388.80799 247.3166 146.64675 85.30548 509.99757 -388.80799 0 470200 -388.81125 -388.81125 -40.896692 -31.066118 -35.300048 -56.32391 -388.81125 0 470300 -388.81128 -388.81128 -0.74100687 -1.4369586 -0.70231553 -0.083746494 -388.81128 0 470400 -388.81128 -388.81128 -0.38444215 -0.34656614 -1.0244653 0.21770502 -388.81128 0 470500 -388.81128 -388.81128 -0.047966044 -0.057880488 -0.078747965 -0.0072696792 -388.81128 0 470600 -388.81128 -388.81128 0.025538036 0.019913726 0.02962278 0.027077601 -388.81128 0 470700 -388.81128 -388.81128 -2.2228084e-05 0.00017746833 -8.2694582e-05 -0.000161458 -388.81128 0 470800 -388.81128 -388.81128 -7.736512e-08 -1.9339993e-06 7.1931425e-07 9.8258965e-07 -388.81128 0 470884 -388.81128 -388.81128 1.1525793e-07 1.0037734e-07 7.3566072e-08 1.7183036e-07 -388.81128 0 Loop time of 0.463897 on 1 procs for 756 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.807986026 -388.81127615 -388.81127615 Force two-norm initial, final = 0.661747 2.89862e-10 Force max component initial, final = 0.6067 2.04399e-10 Final line search alpha, max atom move = 1 2.04399e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38064 | 0.38064 | 0.38064 | 0.0 | 82.05 Neigh | 0.020891 | 0.020891 | 0.020891 | 0.0 | 4.50 Comm | 0.015547 | 0.015547 | 0.015547 | 0.0 | 3.35 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.14 Other | | 0.04605 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 62 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470884 -388.76984 -388.76984 188.30343 136.40244 45.492505 383.01536 -388.76984 0 470900 -388.77151 -388.77151 -9.0227129 -3.7793409 -24.973459 1.6846612 -388.77151 0 471000 -388.77181 -388.77181 1.5325047 -1.4092847 4.8156848 1.1911142 -388.77181 0 471100 -388.77182 -388.77182 -1.3808289 -1.9063583 -2.1041296 -0.13199885 -388.77182 0 471200 -388.77182 -388.77182 -0.80145157 -0.63865419 -0.15519483 -1.6105057 -388.77182 0 471300 -388.77182 -388.77182 -0.44893643 -0.1003799 -0.52421619 -0.72221321 -388.77182 0 471400 -388.77182 -388.77182 -0.062882495 -0.04197068 -0.048111306 -0.098565498 -388.77182 0 471500 -388.77182 -388.77182 -0.072596054 0.031469137 -0.17110016 -0.078157139 -388.77182 0 471600 -388.77182 -388.77182 0.048041356 0.099637903 0.070146238 -0.025660074 -388.77182 0 471700 -388.77182 -388.77182 -0.00028529775 -0.00047512515 -0.00040422555 2.3457441e-05 -388.77182 0 471800 -388.77182 -388.77182 1.1383654e-06 1.836286e-06 1.7033423e-06 -1.2453213e-07 -388.77182 0 471900 -388.77182 -388.77182 -9.2626894e-09 -1.0593351e-08 -6.8281822e-09 -1.0366535e-08 -388.77182 0 471914 -388.77182 -388.77182 -1.8239754e-09 -7.146133e-09 -5.6493957e-09 7.3236026e-09 -388.77182 0 Loop time of 0.676531 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.769844718 -388.771819926 -388.771819926 Force two-norm initial, final = 0.502962 1.4257e-11 Force max component initial, final = 0.455846 8.71581e-12 Final line search alpha, max atom move = 1 8.71581e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55205 | 0.55205 | 0.55205 | 0.0 | 81.60 Neigh | 0.030814 | 0.030814 | 0.030814 | 0.0 | 4.55 Comm | 0.023098 | 0.023098 | 0.023098 | 0.0 | 3.41 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.13 Other | | 0.06944 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471914 -388.74618 -388.74618 139.87897 130.74456 14.202101 274.69026 -388.74618 0 472000 -388.74721 -388.74721 1.8360921 1.1828313 3.0976866 1.2277584 -388.74721 0 472100 -388.74722 -388.74722 0.61752543 0.9646043 0.34908593 0.53888607 -388.74722 0 472200 -388.74723 -388.74723 3.4009198 3.4814541 4.7859623 1.9353428 -388.74723 0 472300 -388.74723 -388.74723 0.34245863 0.14683432 0.40091345 0.47962812 -388.74723 0 472400 -388.74723 -388.74723 0.012094495 -0.043690881 0.068931295 0.01104307 -388.74723 0 472499 -388.74723 -388.74723 -0.006687767 -0.022493888 0.002617679 -0.00018709216 -388.74723 0 Loop time of 0.409542 on 1 procs for 585 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.746176105 -388.747232805 -388.747232805 Force two-norm initial, final = 0.372787 2.77599e-05 Force max component initial, final = 0.327042 2.67849e-05 Final line search alpha, max atom move = 1 2.67849e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33158 | 0.33158 | 0.33158 | 0.0 | 80.96 Neigh | 0.021003 | 0.021003 | 0.021003 | 0.0 | 5.13 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 3.43 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.13 Other | | 0.04229 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472499 -388.73603 -388.73603 98.026593 112.98704 1.0021862 180.09056 -388.73603 0 472500 -388.73604 -388.73604 -42.304808 -33.480949 -101.51951 8.0860352 -388.73604 0 472600 -388.73644 -388.73644 -0.3076197 0.6074167 -1.46878 -0.06149574 -388.73644 0 472700 -388.73644 -388.73644 -0.03354303 -0.043457506 -0.099088311 0.041916727 -388.73644 0 472800 -388.73644 -388.73644 0.012902742 0.03942914 0.0027726402 -0.0034935555 -388.73644 0 472900 -388.73644 -388.73644 -0.0073692981 -0.060387538 0.046016328 -0.007736685 -388.73644 0 473000 -388.73644 -388.73644 -9.2648313e-05 -0.00011605963 -0.00073864656 0.00057676125 -388.73644 0 473100 -388.73644 -388.73644 3.539942e-07 6.8217276e-06 -1.0784388e-05 5.0246429e-06 -388.73644 0 473200 -388.73644 -388.73644 -1.1951556e-09 -2.7859621e-08 1.0758818e-08 1.3515336e-08 -388.73644 0 473300 -388.73644 -388.73644 -9.0165707e-10 5.6067392e-10 -2.9018947e-09 -3.6375044e-10 -388.73644 0 473331 -388.73644 -388.73644 3.1367021e-09 -1.5047311e-09 6.3936729e-09 4.5211646e-09 -388.73644 0 Loop time of 0.51305 on 1 procs for 832 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 = -388.736026455 -388.736442494 -388.736442494 Force two-norm initial, final = 0.257936 9.66582e-12 Force max component initial, final = 0.214475 7.61688e-12 Final line search alpha, max atom move = 1 7.61688e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41991 | 0.41991 | 0.41991 | 0.0 | 81.85 Neigh | 0.023741 | 0.023741 | 0.023741 | 0.0 | 4.63 Comm | 0.017396 | 0.017396 | 0.017396 | 0.0 | 3.39 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.13 Other | | 0.05118 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473331 -388.73775 -388.73775 -3.0095887 -13.881611 -11.897347 16.750192 -388.73775 0 473400 -388.73776 -388.73776 -0.026134051 0.15958109 -0.020682888 -0.21730035 -388.73776 0 473477 -388.73776 -388.73776 0.01181549 0.012391478 0.006749632 0.016305359 -388.73776 0 Loop time of 0.0937791 on 1 procs for 146 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.737754963 -388.737758333 -388.737758333 Force two-norm initial, final = 0.0300288 2.67245e-05 Force max component initial, final = 0.0199522 1.94216e-05 Final line search alpha, max atom move = 1 1.94216e-05 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078866 | 0.078866 | 0.078866 | 0.0 | 84.10 Neigh | 0.0018373 | 0.0018373 | 0.0018373 | 0.0 | 1.96 Comm | 0.0030863 | 0.0030863 | 0.0030863 | 0.0 | 3.29 Output | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 | 0.0 | 0.01 Modify | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.14 Other | | 0.009848 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 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 : 473477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473477 -388.75088 -388.75088 -70.865309 -100.41454 -18.79595 -93.385432 -388.75088 0 473500 -388.75113 -388.75113 22.568071 -11.764835 35.26691 44.202137 -388.75113 0 473600 -388.75115 -388.75115 -0.22531385 -1.2131178 -1.636342 2.1735183 -388.75115 0 473700 -388.75115 -388.75115 -0.38702229 -0.36917027 -0.30908235 -0.48281424 -388.75115 0 473800 -388.75115 -388.75115 -0.073074743 -0.11718775 -0.13882339 0.036786907 -388.75115 0 473877 -388.75115 -388.75115 0.0032784686 -0.016211948 0.0042663862 0.021780967 -388.75115 0 Loop time of 0.25313 on 1 procs for 400 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.750884735 -388.751153657 -388.751153657 Force two-norm initial, final = 0.171975 4.43234e-05 Force max component initial, final = 0.11961 2.59431e-05 Final line search alpha, max atom move = 1 2.59431e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21176 | 0.21176 | 0.21176 | 0.0 | 83.66 Neigh | 0.0062878 | 0.0062878 | 0.0062878 | 0.0 | 2.48 Comm | 0.00843 | 0.00843 | 0.00843 | 0.0 | 3.33 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.16 Other | | 0.02618 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 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 : 473877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473877 -388.77686 -388.77686 -109.06287 -123.85695 -33.129987 -170.20168 -388.77686 0 473900 -388.77757 -388.77757 -5.0544213 -4.7959664 -5.3250295 -5.0422679 -388.77757 0 474000 -388.77762 -388.77762 0.19696296 -0.26609421 0.60837153 0.24861157 -388.77762 0 474100 -388.77762 -388.77762 -0.33319867 -0.17629199 0.24143054 -1.0647345 -388.77762 0 474200 -388.77762 -388.77762 0.22542418 -0.15970148 0.68656154 0.14941248 -388.77762 0 474300 -388.77762 -388.77762 -0.0074691036 -0.015684769 -0.019245251 0.012522709 -388.77762 0 474400 -388.77762 -388.77762 -0.0017814103 -0.019991149 0.020054954 -0.0054080354 -388.77762 0 474500 -388.77762 -388.77762 -0.00019639398 1.4962297e-05 -0.00015522472 -0.00044891952 -388.77762 0 474600 -388.77762 -388.77762 2.4133136e-07 -4.8836488e-06 -5.503487e-06 1.111113e-05 -388.77762 0 474700 -388.77762 -388.77762 6.2091746e-09 -6.382484e-09 1.6875875e-08 8.134133e-09 -388.77762 0 474720 -388.77762 -388.77762 1.0939944e-09 7.5713611e-12 1.4624892e-09 1.8119227e-09 -388.77762 0 Loop time of 0.525403 on 1 procs for 843 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.776863872 -388.777621186 -388.777621186 Force two-norm initial, final = 0.266572 6.19396e-12 Force max component initial, final = 0.202708 2.15787e-12 Final line search alpha, max atom move = 1 2.15787e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44187 | 0.44187 | 0.44187 | 0.0 | 84.10 Neigh | 0.010275 | 0.010275 | 0.010275 | 0.0 | 1.96 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 3.30 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.14 Other | | 0.05503 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 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 : 474720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474720 -388.8161 -388.8161 -149.13713 -134.42914 -55.11385 -257.8684 -388.8161 0 474800 -388.81756 -388.81756 1.220923 2.2399065 2.8989256 -1.4760632 -388.81756 0 474900 -388.81758 -388.81758 1.4898251 0.68419582 1.5242226 2.2610568 -388.81758 0 475000 -388.81758 -388.81758 0.82897711 0.19458517 0.49796557 1.7943806 -388.81758 0 475100 -388.81758 -388.81758 -1.6320131 0.33710454 -2.126408 -3.1067359 -388.81758 0 475200 -388.81758 -388.81758 -0.086660115 0.062746816 -0.11002515 -0.21270201 -388.81758 0 475300 -388.81758 -388.81758 -0.20474002 -0.14133772 -0.1438638 -0.32901854 -388.81758 0 475314 -388.81758 -388.81758 -0.035707626 -0.04062036 -0.02477124 -0.041731277 -388.81758 0 Loop time of 0.397976 on 1 procs for 594 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.81609712 -388.817582693 -388.817582693 Force two-norm initial, final = 0.370632 9.20921e-05 Force max component initial, final = 0.307049 4.96888e-05 Final line search alpha, max atom move = 1 4.96888e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31886 | 0.31886 | 0.31886 | 0.0 | 80.12 Neigh | 0.025978 | 0.025978 | 0.025978 | 0.0 | 6.53 Comm | 0.013593 | 0.013593 | 0.013593 | 0.0 | 3.42 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.13 Other | | 0.03893 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475314 -388.86796 -388.86796 -197.39283 -155.61055 -77.910766 -358.65718 -388.86796 0 475400 -388.87049 -388.87049 13.055565 2.5746214 22.909125 13.682949 -388.87049 0 475500 -388.8705 -388.8705 -1.5752459 -2.07832 -1.8786554 -0.76876242 -388.8705 0 475600 -388.8705 -388.8705 -0.59314203 0.089001554 -0.889173 -0.97925464 -388.8705 0 475700 -388.8705 -388.8705 0.50633388 0.52167206 0.45015044 0.54717914 -388.8705 0 475800 -388.8705 -388.8705 -0.033263123 0.113416 0.33783934 -0.55104472 -388.8705 0 475900 -388.8705 -388.8705 -0.0062558389 -0.005605149 -0.0039471472 -0.0092152207 -388.8705 0 476000 -388.8705 -388.8705 -0.003503382 -0.0075037475 -0.0032226534 0.000216255 -388.8705 0 476100 -388.8705 -388.8705 7.9058565e-05 3.2674387e-05 0.00010856285 9.5938455e-05 -388.8705 0 476200 -388.8705 -388.8705 -8.5587984e-09 -4.9749874e-09 -1.9128675e-08 -1.5727335e-09 -388.8705 0 476300 -388.8705 -388.8705 -4.5390472e-09 4.8707369e-09 -1.0901754e-08 -7.5861248e-09 -388.8705 0 476400 -388.8705 -388.8705 4.0343396e-09 5.7268012e-10 5.1205596e-09 6.4097791e-09 -388.8705 0 476457 -388.8705 -388.8705 -6.5565307e-10 -1.4217992e-09 1.8367937e-10 -7.2883937e-10 -388.8705 0 Loop time of 1.01488 on 1 procs for 1143 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 = -388.867961155 -388.870501532 -388.870501532 Force two-norm initial, final = 0.497563 2.13647e-12 Force max component initial, final = 0.426933 1.692e-12 Final line search alpha, max atom move = 1 1.692e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86466 | 0.86466 | 0.86466 | 0.0 | 85.20 Neigh | 0.01397 | 0.01397 | 0.01397 | 0.0 | 1.38 Comm | 0.036452 | 0.036452 | 0.036452 | 0.0 | 3.59 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.12 Other | | 0.0984 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 476457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476457 -388.93274 -388.93274 -241.94107 -176.44508 -100.78134 -448.59678 -388.93274 0 476500 -388.93606 -388.93606 -8.733854 9.3952835 -23.049152 -12.547694 -388.93606 0 476600 -388.9363 -388.9363 -1.6206112 -2.041851 0.74257328 -3.5625559 -388.9363 0 476700 -388.93631 -388.93631 -1.597436 -0.031489417 -3.0557067 -1.7051119 -388.93631 0 476800 -388.93631 -388.93631 -1.6403386 -2.4245246 0.34249502 -2.8389861 -388.93631 0 476900 -388.93631 -388.93631 0.060235132 0.056995035 0.35428135 -0.23057099 -388.93631 0 477000 -388.93631 -388.93631 -0.077936418 0.0039822963 -0.051967044 -0.18582451 -388.93631 0 477100 -388.93631 -388.93631 -0.0005622689 -0.0015028856 0.00048182501 -0.00066574607 -388.93631 0 477200 -388.93631 -388.93631 4.4622356e-06 0.00035397583 -0.0020850554 0.0017444663 -388.93631 0 477212 -388.93631 -388.93631 -1.7449276e-05 2.9121301e-05 8.4196626e-05 -0.00016566576 -388.93631 0 Loop time of 0.630039 on 1 procs for 755 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932740135 -388.936313341 -388.936313341 Force two-norm initial, final = 0.613491 5.81392e-07 Force max component initial, final = 0.533788 1.97122e-07 Final line search alpha, max atom move = 1 1.97122e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49712 | 0.49712 | 0.49712 | 0.0 | 78.90 Neigh | 0.043155 | 0.043155 | 0.043155 | 0.0 | 6.85 Comm | 0.022061 | 0.022061 | 0.022061 | 0.0 | 3.50 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.14 Other | | 0.06665 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477212 -389.00857 -389.00857 -293.10845 -205.01784 -107.78375 -566.52375 -389.00857 0 477300 -389.01336 -389.01336 16.046669 -2.5641504 36.062722 14.641436 -389.01336 0 477400 -389.01343 -389.01343 -1.0323726 -1.5330585 -0.13653589 -1.4275235 -389.01343 0 477500 -389.01343 -389.01343 -2.472958 -3.491915 -1.757907 -2.1690518 -389.01343 0 477600 -389.01343 -389.01343 -0.55384847 0.18517689 -1.3071983 -0.53952403 -389.01343 0 477700 -389.01343 -389.01343 -0.21115736 -0.17965878 0.027517199 -0.4813305 -389.01343 0 477800 -389.01343 -389.01343 -0.091100132 -0.076597914 -0.19748032 0.00077783422 -389.01343 0 477900 -389.01343 -389.01343 -0.12328896 0.011960918 -0.08173707 -0.30009072 -389.01343 0 478000 -389.01343 -389.01343 0.0015187735 0.0032877931 0.0092087056 -0.0079401783 -389.01343 0 478023 -389.01343 -389.01343 -0.0013635114 2.3354054e-05 -0.0035335009 -0.00058038734 -389.01343 0 Loop time of 0.672106 on 1 procs for 811 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 = -389.008566884 -389.013431968 -389.013431968 Force two-norm initial, final = 0.757012 4.26358e-06 Force max component initial, final = 0.673812 4.20003e-06 Final line search alpha, max atom move = 1 4.20003e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54336 | 0.54336 | 0.54336 | 0.0 | 80.84 Neigh | 0.034718 | 0.034718 | 0.034718 | 0.0 | 5.17 Comm | 0.029397 | 0.029397 | 0.029397 | 0.0 | 4.37 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.13 Other | | 0.06358 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 81 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478023 -389.09338 -389.09338 -301.44365 -186.88294 -91.414481 -626.03352 -389.09338 0 478100 -389.09882 -389.09882 12.346564 3.6440669 21.789266 11.606357 -389.09882 0 478200 -389.09888 -389.09888 0.98468946 1.2685791 1.0270094 0.6584799 -389.09888 0 478300 -389.09889 -389.09889 -0.026158272 -0.022176072 -0.031650541 -0.024648203 -389.09889 0 478400 -389.09889 -389.09889 5.1490042e-08 0.00010976973 0.00018032411 -0.00028993937 -389.09889 0 478500 -389.09889 -389.09889 9.3616949e-08 5.9201788e-07 -2.4643225e-07 -6.4734779e-08 -389.09889 0 478600 -389.09889 -389.09889 5.563201e-09 5.5567651e-09 5.8928041e-09 5.2400338e-09 -389.09889 0 478633 -389.09889 -389.09889 -2.2088272e-09 -6.3803846e-10 -3.7579089e-09 -2.2305343e-09 -389.09889 0 Loop time of 0.526643 on 1 procs for 610 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09337594 -389.098885353 -389.098885353 Force two-norm initial, final = 0.815369 5.7273e-12 Force max component initial, final = 0.744198 4.46437e-12 Final line search alpha, max atom move = 1 4.46437e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40004 | 0.40004 | 0.40004 | 0.0 | 75.96 Neigh | 0.025203 | 0.025203 | 0.025203 | 0.0 | 4.79 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 4.77 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.011001 | 0.011001 | 0.011001 | 0.0 | 2.09 Other | | 0.06516 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478633 -389.18143 -389.18143 -289.16172 -141.59786 -75.248665 -650.63862 -389.18143 0 478700 -389.18691 -389.18691 -6.0607574 -36.179072 -25.879276 43.876075 -389.18691 0 478800 -389.18702 -389.18702 3.0998427 6.8771829 -0.1937595 2.6161048 -389.18702 0 478900 -389.18705 -389.18705 3.4521463 3.3307155 9.1494572 -2.1237339 -389.18705 0 479000 -389.18708 -389.18708 2.5158893 2.5130764 6.8200377 -1.7854463 -389.18708 0 479100 -389.18708 -389.18708 2.1335617 4.427022 2.5412081 -0.56754507 -389.18708 0 479200 -389.18708 -389.18708 1.2538696 2.5630977 0.16881875 1.0296924 -389.18708 0 479300 -389.18708 -389.18708 0.37312871 0.54140196 0.60724685 -0.029262675 -389.18708 0 479400 -389.18708 -389.18708 0.030047657 0.29363256 -0.00095692162 -0.20253267 -389.18708 0 479500 -389.18708 -389.18708 0.0082995232 0.014256959 0.00074003113 0.0099015791 -389.18708 0 479600 -389.18708 -389.18708 0.0012820815 0.00049783161 0.002079466 0.0012689469 -389.18708 0 479681 -389.18708 -389.18708 -0.00044437345 -0.00051312895 -0.0003751334 -0.00044485801 -389.18708 0 Loop time of 0.946712 on 1 procs for 1048 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181430592 -389.187084829 -389.187084829 Force two-norm initial, final = 0.828005 1.16155e-06 Force max component initial, final = 0.773041 6.09312e-07 Final line search alpha, max atom move = 1 6.09312e-07 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75561 | 0.75561 | 0.75561 | 0.0 | 79.81 Neigh | 0.062009 | 0.062009 | 0.062009 | 0.0 | 6.55 Comm | 0.037036 | 0.037036 | 0.037036 | 0.0 | 3.91 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.12 Other | | 0.09075 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479681 -389.26577 -389.26577 -281.82732 -128.1153 -63.075463 -654.29118 -389.26577 0 479700 -389.27037 -389.27037 22.645452 124.56901 6.7430442 -63.375699 -389.27037 0 479800 -389.27116 -389.27116 -5.2374117 4.1433128 -2.4923413 -17.363207 -389.27116 0 479900 -389.27117 -389.27117 0.28168369 0.4098782 -0.21548117 0.65065405 -389.27117 0 480000 -389.27117 -389.27117 0.20710947 0.26000093 0.2838891 0.077438369 -389.27117 0 480100 -389.27117 -389.27117 -0.2870003 -0.21254221 -0.32828301 -0.32017569 -389.27117 0 480200 -389.27117 -389.27117 -0.024616401 -0.028250281 -0.018276074 -0.027322848 -389.27117 0 480300 -389.27117 -389.27117 -4.4237684e-07 2.4412008e-05 -5.5726582e-05 2.9987444e-05 -389.27117 0 480400 -389.27117 -389.27117 -3.6168e-08 6.6503108e-07 2.170198e-07 -9.9055489e-07 -389.27117 0 480478 -389.27117 -389.27117 7.8048403e-09 2.2094688e-08 3.1348618e-09 -1.8150286e-09 -389.27117 0 Loop time of 0.709146 on 1 procs for 797 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265773339 -389.271165716 -389.271165716 Force two-norm initial, final = 0.826059 2.68238e-11 Force max component initial, final = 0.777002 2.62234e-11 Final line search alpha, max atom move = 1 2.62234e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59064 | 0.59064 | 0.59064 | 0.0 | 83.29 Neigh | 0.034603 | 0.034603 | 0.034603 | 0.0 | 4.88 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 2.87 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.11 Other | | 0.06262 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480478 -389.33761 -389.33761 -246.48128 -129.72638 -40.447294 -569.27015 -389.33761 0 480500 -389.34124 -389.34124 -8.6231566 2.8356134 -79.003398 50.298315 -389.34124 0 480600 -389.34178 -389.34178 -0.13007353 0.99438828 0.15438047 -1.5389893 -389.34178 0 480700 -389.34179 -389.34179 0.15244878 0.85316514 -0.47167376 0.07585496 -389.34179 0 480800 -389.34179 -389.34179 0.18463925 0.25458622 0.077879366 0.22145218 -389.34179 0 480900 -389.34179 -389.34179 -0.00012323697 0.00028024974 -0.00034728379 -0.00030267685 -389.34179 0 481000 -389.34179 -389.34179 -3.1807731e-07 2.351393e-05 -2.464103e-05 1.7286838e-07 -389.34179 0 481100 -389.34179 -389.34179 1.8563434e-08 3.0781214e-08 5.1531757e-08 -2.662267e-08 -389.34179 0 481200 -389.34179 -389.34179 -3.0745246e-09 -1.0794335e-08 3.1934738e-09 -1.6227129e-09 -389.34179 0 481271 -389.34179 -389.34179 5.2902028e-09 3.398261e-09 1.0740357e-08 1.7319908e-09 -389.34179 0 Loop time of 0.68399 on 1 procs for 793 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337612786 -389.34179437 -389.34179437 Force two-norm initial, final = 0.722955 1.41824e-11 Force max component initial, final = 0.675736 1.27428e-11 Final line search alpha, max atom move = 1 1.27428e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55573 | 0.55573 | 0.55573 | 0.0 | 81.25 Neigh | 0.03986 | 0.03986 | 0.03986 | 0.0 | 5.83 Comm | 0.028431 | 0.028431 | 0.028431 | 0.0 | 4.16 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.11 Other | | 0.05904 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481271 -389.3863 -389.3863 -195.65 -105.23782 -23.9607 -457.75148 -389.3863 0 481300 -389.38838 -389.38838 24.417893 27.079473 19.348814 26.825391 -389.38838 0 481400 -389.38858 -389.38858 0.73084976 -7.4683889 3.9855758 5.6753624 -389.38858 0 481500 -389.38858 -389.38858 0.52064781 0.014465894 0.59748857 0.94998898 -389.38858 0 481600 -389.38858 -389.38858 0.42038519 0.54405569 -0.05001578 0.76711566 -389.38858 0 481700 -389.38858 -389.38858 0.0034464367 0.0023238884 0.0020034453 0.0060119765 -389.38858 0 481800 -389.38858 -389.38858 0.0002295655 0.00034023964 0.00051644556 -0.00016798871 -389.38858 0 481900 -389.38858 -389.38858 9.1019204e-07 6.993338e-07 8.4943413e-07 1.1818082e-06 -389.38858 0 482000 -389.38858 -389.38858 -2.2989045e-08 -5.7701152e-09 -1.3864884e-07 7.5451821e-08 -389.38858 0 482100 -389.38858 -389.38858 1.9127474e-10 -1.3372883e-09 -2.9688888e-10 2.2080014e-09 -389.38858 0 482108 -389.38858 -389.38858 1.471669e-09 2.063381e-09 1.5555723e-10 2.1960687e-09 -389.38858 0 Loop time of 0.735812 on 1 procs for 837 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386302235 -389.388584811 -389.388584811 Force two-norm initial, final = 0.577619 3.81508e-12 Force max component initial, final = 0.543159 2.60635e-12 Final line search alpha, max atom move = 1 2.60635e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.609 | 0.609 | 0.609 | 0.0 | 82.77 Neigh | 0.020978 | 0.020978 | 0.020978 | 0.0 | 2.85 Comm | 0.020314 | 0.020314 | 0.020314 | 0.0 | 2.76 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.12 Other | | 0.08447 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482108 -389.39758 -389.39758 -18.273937 15.840431 11.124544 -81.786784 -389.39758 0 482200 -389.39762 -389.39762 0.60685491 1.3780129 -0.26639552 0.70894732 -389.39762 0 482300 -389.39762 -389.39762 0.59792925 1.8017575 0.043631163 -0.051600909 -389.39762 0 482400 -389.39762 -389.39762 0.39042205 0.34733148 0.75680135 0.067133312 -389.39762 0 482500 -389.39762 -389.39762 -0.056137165 -0.097578753 -0.041197393 -0.029635348 -389.39762 0 482600 -389.39762 -389.39762 -3.3263543e-05 -4.6030286e-05 -3.0625641e-05 -2.3134701e-05 -389.39762 0 482700 -389.39762 -389.39762 -1.8479406e-06 -1.6808109e-06 -2.0159974e-06 -1.8470135e-06 -389.39762 0 482800 -389.39762 -389.39762 -4.0948267e-10 2.2398154e-10 -2.219193e-09 7.6676347e-10 -389.39762 0 482832 -389.39762 -389.39762 3.1660098e-09 5.7111776e-09 1.3279055e-09 2.4589463e-09 -389.39762 0 Loop time of 0.479769 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39758338 -389.397621628 -389.397621628 Force two-norm initial, final = 0.100282 9.87983e-12 Force max component initial, final = 0.0970212 6.77447e-12 Final line search alpha, max atom move = 1 6.77447e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40697 | 0.40697 | 0.40697 | 0.0 | 84.83 Neigh | 0.0048287 | 0.0048287 | 0.0048287 | 0.0 | 1.01 Comm | 0.015546 | 0.015546 | 0.015546 | 0.0 | 3.24 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.14 Other | | 0.05164 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 482832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482832 -389.36509 -389.36509 134.55128 103.75895 13.053086 286.84179 -389.36509 0 482900 -389.36638 -389.36638 -6.0574727 -2.833736 -8.7579897 -6.5806924 -389.36638 0 483000 -389.3664 -389.3664 -0.1576074 -0.34979829 -0.042023421 -0.081000485 -389.3664 0 483100 -389.3664 -389.3664 -0.12600126 -0.22405051 -0.0054554581 -0.14849783 -389.3664 0 483200 -389.3664 -389.3664 0.090130235 0.092669901 0.092618159 0.085102645 -389.3664 0 483300 -389.3664 -389.3664 -0.0030870047 0.020290923 -0.01013231 -0.019419627 -389.3664 0 483400 -389.3664 -389.3664 0.00099592057 0.0015229279 0.001323375 0.00014145879 -389.3664 0 483500 -389.3664 -389.3664 1.3236058e-05 1.6594149e-05 8.431462e-06 1.4682563e-05 -389.3664 0 483600 -389.3664 -389.3664 -3.3721652e-09 -3.0090491e-08 1.8474183e-07 -1.6476784e-07 -389.3664 0 483691 -389.3664 -389.3664 6.1654881e-09 1.290599e-08 7.8327316e-09 -2.2422571e-09 -389.3664 0 Loop time of 0.605011 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365089868 -389.366397873 -389.366397873 Force two-norm initial, final = 0.385779 1.88451e-11 Force max component initial, final = 0.340263 1.53125e-11 Final line search alpha, max atom move = 1 1.53125e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50153 | 0.50153 | 0.50153 | 0.0 | 82.90 Neigh | 0.017133 | 0.017133 | 0.017133 | 0.0 | 2.83 Comm | 0.020218 | 0.020218 | 0.020218 | 0.0 | 3.34 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.14 Other | | 0.06512 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483691 -389.30151 -389.30151 221.9278 126.33895 44.891127 494.55331 -389.30151 0 483700 -389.30453 -389.30453 -72.311625 -28.219031 -10.544563 -178.17128 -389.30453 0 483800 -389.30501 -389.30501 -2.7409798 -2.0471363 -0.79262502 -5.383178 -389.30501 0 483900 -389.30502 -389.30502 -1.4777247 -1.9382662 -1.5676502 -0.92725781 -389.30502 0 484000 -389.30502 -389.30502 -2.6898067 -2.4272813 -3.1764023 -2.4657366 -389.30502 0 484100 -389.30503 -389.30503 0.01827589 0.2642652 -0.20225382 -0.0071837069 -389.30503 0 484200 -389.30503 -389.30503 -0.00010127373 -0.0034155834 0.0050555154 -0.0019437531 -389.30503 0 484300 -389.30503 -389.30503 5.0631802e-06 -5.9779054e-06 -6.1464435e-07 2.178209e-05 -389.30503 0 484369 -389.30503 -389.30503 -1.9770825e-05 -2.6613767e-06 -6.8466671e-05 1.1815571e-05 -389.30503 0 Loop time of 0.473308 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30150786 -389.305025942 -389.305025942 Force two-norm initial, final = 0.647212 8.28519e-08 Force max component initial, final = 0.586756 8.12568e-08 Final line search alpha, max atom move = 1 8.12568e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38845 | 0.38845 | 0.38845 | 0.0 | 82.07 Neigh | 0.018157 | 0.018157 | 0.018157 | 0.0 | 3.84 Comm | 0.016125 | 0.016125 | 0.016125 | 0.0 | 3.41 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.14 Other | | 0.0498 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484369 -389.21849 -389.21849 253.44158 100.73233 68.09703 591.49539 -389.21849 0 484400 -389.22296 -389.22296 -8.1480555 -23.404055 -4.1993781 3.1592665 -389.22296 0 484500 -389.22314 -389.22314 1.3722114 0.1359812 2.3540922 1.6265609 -389.22314 0 484600 -389.22315 -389.22315 -2.1098579 -2.3680551 -1.1558238 -2.8056947 -389.22315 0 484700 -389.22315 -389.22315 -0.89899822 -2.1153487 -0.042887053 -0.53875895 -389.22315 0 484800 -389.22315 -389.22315 -0.033454338 -0.027281659 -0.040044609 -0.033036747 -389.22315 0 484900 -389.22315 -389.22315 -1.9487934e-05 0.00010150737 -0.00049412877 0.00033415759 -389.22315 0 485000 -389.22315 -389.22315 -2.854569e-06 -3.4147309e-06 -2.8886234e-06 -2.2603527e-06 -389.22315 0 485100 -389.22315 -389.22315 -6.1141133e-08 1.8035124e-08 -3.8758877e-07 1.8613025e-07 -389.22315 0 485200 -389.22315 -389.22315 1.21881e-08 1.6029431e-08 3.5892488e-09 1.6945621e-08 -389.22315 0 485300 -389.22315 -389.22315 3.6785873e-10 1.9161631e-10 -1.0650822e-10 1.0184681e-09 -389.22315 0 485331 -389.22315 -389.22315 1.9174914e-09 2.1487473e-09 9.2890462e-10 2.6748224e-09 -389.22315 0 Loop time of 0.678111 on 1 procs for 962 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218491103 -389.223154312 -389.223154312 Force two-norm initial, final = 0.759973 5.44098e-12 Force max component initial, final = 0.70196 3.17389e-12 Final line search alpha, max atom move = 1 3.17389e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55674 | 0.55674 | 0.55674 | 0.0 | 82.10 Neigh | 0.025023 | 0.025023 | 0.025023 | 0.0 | 3.69 Comm | 0.02302 | 0.02302 | 0.02302 | 0.0 | 3.39 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.03 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.15 Other | | 0.07216 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485331 -389.12465 -389.12465 292.25573 106.32205 95.714618 674.73053 -389.12465 0 485400 -389.13021 -389.13021 20.216711 8.9077885 28.421745 23.320601 -389.13021 0 485500 -389.13028 -389.13028 0.10317362 -0.43770973 0.60849165 0.13873894 -389.13028 0 485600 -389.13028 -389.13028 0.56796823 0.58250199 0.53596422 0.58543848 -389.13028 0 485700 -389.13028 -389.13028 -0.091258106 -0.035387293 -0.31528475 0.076897729 -389.13028 0 485800 -389.13028 -389.13028 0.0017173546 -0.0019565476 0.0023003487 0.0048082627 -389.13028 0 485900 -389.13028 -389.13028 -0.0012474071 -0.00078296425 -0.00076879749 -0.0021904595 -389.13028 0 486000 -389.13028 -389.13028 9.8469079e-06 4.4713616e-06 3.4406537e-05 -9.3371752e-06 -389.13028 0 486100 -389.13028 -389.13028 -1.3920986e-07 -1.5449929e-07 -1.3579508e-07 -1.2733523e-07 -389.13028 0 486145 -389.13028 -389.13028 3.5421444e-10 -3.7307887e-09 3.3596793e-09 1.4337528e-09 -389.13028 0 Loop time of 0.553936 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124645238 -389.130284869 -389.130284869 Force two-norm initial, final = 0.862621 1.12445e-11 Force max component initial, final = 0.801002 4.43134e-12 Final line search alpha, max atom move = 1 4.43134e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45553 | 0.45553 | 0.45553 | 0.0 | 82.24 Neigh | 0.019669 | 0.019669 | 0.019669 | 0.0 | 3.55 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 3.44 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.14 Other | | 0.05874 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486145 -389.0291 -389.0291 327.67947 146.49088 115.22127 721.32625 -389.0291 0 486200 -389.03509 -389.03509 -0.54136631 -5.0080602 2.3933648 0.99059644 -389.03509 0 486300 -389.03528 -389.03528 0.097603899 0.26930534 -0.49628605 0.51979241 -389.03528 0 486400 -389.03528 -389.03528 0.089146026 0.20328482 0.066040987 -0.0018877318 -389.03528 0 486500 -389.03528 -389.03528 0.89938041 0.71724443 1.1550251 0.82587169 -389.03528 0 486600 -389.03528 -389.03528 0.13293068 -0.022652341 0.15840445 0.26303994 -389.03528 0 486700 -389.03528 -389.03528 0.13156754 0.14875767 0.070570715 0.17537424 -389.03528 0 486800 -389.03528 -389.03528 0.0063995744 0.011813313 0.0068790025 0.00050640768 -389.03528 0 486833 -389.03528 -389.03528 -0.0416898 -0.044755587 -0.035031695 -0.045282119 -389.03528 0 Loop time of 0.502437 on 1 procs for 688 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029103756 -389.035283063 -389.035283063 Force two-norm initial, final = 0.925961 0.000100449 Force max component initial, final = 0.856666 5.37722e-05 Final line search alpha, max atom move = 1 5.37722e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40899 | 0.40899 | 0.40899 | 0.0 | 81.40 Neigh | 0.021652 | 0.021652 | 0.021652 | 0.0 | 4.31 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 3.44 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.14 Other | | 0.05369 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486833 -388.94011 -388.94011 344.76857 176.51996 134.49858 723.28715 -388.94011 0 486900 -388.94606 -388.94606 3.4817579 29.365042 -16.662176 -2.2575925 -388.94606 0 487000 -388.94628 -388.94628 3.3717507 6.556337 1.2514308 2.3074842 -388.94628 0 487100 -388.94629 -388.94629 2.9320487 3.1608841 -0.84496557 6.4802276 -388.94629 0 487200 -388.94629 -388.94629 -0.38762027 -0.39263317 -0.4229423 -0.34728534 -388.94629 0 487300 -388.94629 -388.94629 -0.0069743014 -0.020896402 -0.0064703015 0.0064437989 -388.94629 0 487327 -388.94629 -388.94629 -0.015802891 -0.015796479 0.0017930333 -0.033405227 -388.94629 0 Loop time of 0.398977 on 1 procs for 494 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.940111813 -388.946291813 -388.946291813 Force two-norm initial, final = 0.935329 4.41191e-05 Force max component initial, final = 0.859423 3.96896e-05 Final line search alpha, max atom move = 1 3.96896e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29982 | 0.29982 | 0.29982 | 0.0 | 75.15 Neigh | 0.04459 | 0.04459 | 0.04459 | 0.0 | 11.18 Comm | 0.014684 | 0.014684 | 0.014684 | 0.0 | 3.68 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.13 Other | | 0.0393 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487327 -388.86382 -388.86382 326.62108 177.32216 130.24413 672.29695 -388.86382 0 487400 -388.86922 -388.86922 4.5577501 13.79562 -6.6198299 6.4974602 -388.86922 0 487500 -388.86931 -388.86931 0.55537307 0.60728602 0.047521626 1.0113116 -388.86931 0 487600 -388.86931 -388.86931 0.80799967 1.1288935 -0.15706907 1.4521746 -388.86931 0 487700 -388.86931 -388.86931 1.6132853 0.77415294 0.54425854 3.5214445 -388.86931 0 487800 -388.86931 -388.86931 -0.0014921619 -0.0097762471 -0.0018062717 0.0071060331 -388.86931 0 487834 -388.86931 -388.86931 -0.00018832339 0.0004582284 -0.0007002184 -0.00032298018 -388.86931 0 Loop time of 0.3818 on 1 procs for 507 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.86382226 -388.869313682 -388.869313682 Force two-norm initial, final = 0.872366 1.44304e-06 Force max component initial, final = 0.799291 8.33058e-07 Final line search alpha, max atom move = 1 8.33058e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30149 | 0.30149 | 0.30149 | 0.0 | 78.96 Neigh | 0.027019 | 0.027019 | 0.027019 | 0.0 | 7.08 Comm | 0.013316 | 0.013316 | 0.013316 | 0.0 | 3.49 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.14 Other | | 0.03935 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487834 -388.80345 -388.80345 287.95208 178.25593 104.43092 581.16939 -388.80345 0 487900 -388.80766 -388.80766 7.3576184 7.4685089 10.581107 4.0232393 -388.80766 0 488000 -388.80773 -388.80773 -1.7372013 -0.74287931 -3.0736027 -1.395122 -388.80773 0 488100 -388.80773 -388.80773 -3.5874811 -1.7767806 -4.5798962 -4.4057663 -388.80773 0 488200 -388.80774 -388.80774 1.4447943 1.6038673 0.70664722 2.0238684 -388.80774 0 488300 -388.80775 -388.80775 0.65462373 0.013912041 0.91790231 1.0320568 -388.80775 0 488376 -388.80775 -388.80775 0.018869792 0.017029902 0.029658325 0.0099211481 -388.80775 0 Loop time of 0.427046 on 1 procs for 542 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803446702 -388.807745351 -388.807745351 Force two-norm initial, final = 0.759664 8.88312e-05 Force max component initial, final = 0.691345 3.53046e-05 Final line search alpha, max atom move = 1 3.53046e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32866 | 0.32866 | 0.32866 | 0.0 | 76.96 Neigh | 0.039493 | 0.039493 | 0.039493 | 0.0 | 9.25 Comm | 0.015375 | 0.015375 | 0.015375 | 0.0 | 3.60 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.14 Other | | 0.04284 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 105 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488376 -388.75868 -388.75868 215.4764 142.07978 61.353056 442.99635 -388.75868 0 488400 -388.76102 -388.76102 -14.822916 -16.923513 6.8315883 -34.376824 -388.76102 0 488500 -388.76136 -388.76136 0.32912642 0.02862867 0.93799346 0.020757128 -388.76136 0 488600 -388.76136 -388.76136 0.81234543 0.65797938 0.79698042 0.98207648 -388.76136 0 488700 -388.76136 -388.76136 1.3745829 1.9181832 1.2939215 0.91164397 -388.76136 0 488800 -388.76136 -388.76136 0.23093037 -0.12394419 0.39586947 0.42086582 -388.76136 0 488900 -388.76136 -388.76136 0.030053039 0.032197605 -0.015034862 0.072996373 -388.76136 0 489000 -388.76136 -388.76136 0.044367323 0.045159171 0.040731352 0.047211446 -388.76136 0 489057 -388.76136 -388.76136 -0.0081422255 0.00074931364 -0.01616756 -0.0090084303 -388.76136 0 Loop time of 0.500177 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.758681877 -388.761361535 -388.761361535 Force two-norm initial, final = 0.577771 3.75378e-05 Force max component initial, final = 0.527253 1.92539e-05 Final line search alpha, max atom move = 1 1.92539e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40979 | 0.40979 | 0.40979 | 0.0 | 81.93 Neigh | 0.019146 | 0.019146 | 0.019146 | 0.0 | 3.83 Comm | 0.01692 | 0.01692 | 0.01692 | 0.0 | 3.38 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.15 Other | | 0.05346 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489057 -388.72872 -388.72872 169.01492 153.27947 27.421549 326.34373 -388.72872 0 489100 -388.7302 -388.7302 -3.0758709 -18.124154 13.697669 -4.8011268 -388.7302 0 489200 -388.73028 -388.73028 -1.5795367 0.0094194931 -2.3044904 -2.4435392 -388.73028 0 489300 -388.73028 -388.73028 -1.0223586 -0.6627123 0.089139551 -2.4935031 -388.73028 0 489400 -388.73028 -388.73028 -0.94985184 -0.73424587 -1.7953162 -0.31999344 -388.73028 0 489500 -388.73028 -388.73028 0.011616282 0.019512191 0.013559475 0.0017771779 -388.73028 0 489600 -388.73028 -388.73028 -6.4305628e-06 -0.00027702633 0.00013143913 0.00012629551 -388.73028 0 489700 -388.73028 -388.73028 -1.7855773e-06 -1.3862805e-05 -1.032815e-06 9.5388886e-06 -388.73028 0 489800 -388.73028 -388.73028 3.1923839e-06 3.2369371e-06 3.2399979e-06 3.1002167e-06 -388.73028 0 489900 -388.73028 -388.73028 2.0490384e-08 3.4411732e-08 2.9255223e-08 -2.1958031e-09 -388.73028 0 490000 -388.73028 -388.73028 6.7403671e-09 9.5074286e-09 2.9112123e-09 7.8024603e-09 -388.73028 0 490056 -388.73028 -388.73028 -1.4590661e-08 -1.8470219e-08 -2.3559504e-08 -1.7422592e-09 -388.73028 0 Loop time of 0.701458 on 1 procs for 999 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.728719482 -388.730284398 -388.730284398 Force two-norm initial, final = 0.443559 3.59607e-11 Force max component initial, final = 0.388576 2.8067e-11 Final line search alpha, max atom move = 1 2.8067e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57642 | 0.57642 | 0.57642 | 0.0 | 82.17 Neigh | 0.025113 | 0.025113 | 0.025113 | 0.0 | 3.58 Comm | 0.023861 | 0.023861 | 0.023861 | 0.0 | 3.40 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.14 Other | | 0.07489 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490056 -388.71314 -388.71314 119.30571 131.2416 5.3852964 221.29024 -388.71314 0 490100 -388.71382 -388.71382 29.369313 28.857363 35.584936 23.66564 -388.71382 0 490200 -388.71384 -388.71384 -2.0478328 -2.2466581 -2.4892236 -1.4076167 -388.71384 0 490300 -388.71384 -388.71384 -2.1192929 -2.8249071 -2.2444141 -1.2885577 -388.71384 0 490400 -388.71384 -388.71384 -1.2953858 -1.4769412 -2.1872186 -0.22199748 -388.71384 0 490500 -388.71385 -388.71385 -0.073900785 -0.066128235 -0.077648911 -0.077925208 -388.71385 0 490551 -388.71385 -388.71385 -0.00037159226 -0.00013067658 -0.00097351617 -1.0584026e-05 -388.71385 0 Loop time of 0.341674 on 1 procs for 495 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.713141351 -388.713846773 -388.713846773 Force two-norm initial, final = 0.313875 2.75059e-06 Force max component initial, final = 0.263581 1.16003e-06 Final line search alpha, max atom move = 1 1.16003e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28183 | 0.28183 | 0.28183 | 0.0 | 82.48 Neigh | 0.011554 | 0.011554 | 0.011554 | 0.0 | 3.38 Comm | 0.011611 | 0.011611 | 0.011611 | 0.0 | 3.40 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.14 Other | | 0.03611 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490551 -388.70978 -388.70978 47.513342 67.886367 -7.5475495 82.201208 -388.70978 0 490600 -388.70986 -388.70986 0.22556406 2.8734542 -2.6322723 0.43551025 -388.70986 0 490700 -388.70987 -388.70987 -1.2676153 -1.5402051 -1.5456549 -0.71698585 -388.70987 0 490800 -388.70987 -388.70987 -0.46455732 0.042869287 -0.60653798 -0.83000327 -388.70987 0 490900 -388.70987 -388.70987 -0.11743784 -0.33644674 -0.1584543 0.14258754 -388.70987 0 491000 -388.70987 -388.70987 0.013963432 -0.0060521501 0.010605228 0.037337218 -388.70987 0 491100 -388.70987 -388.70987 0.0012483868 0.0012948702 0.00116608 0.0012842101 -388.70987 0 491200 -388.70987 -388.70987 2.5570179e-07 -7.3348851e-07 7.4630904e-07 7.5428483e-07 -388.70987 0 491300 -388.70987 -388.70987 -1.6509186e-07 -2.5845732e-07 -3.6988655e-07 1.3306829e-07 -388.70987 0 491344 -388.70987 -388.70987 -2.0288353e-09 5.335324e-09 -1.1468267e-08 4.6437305e-11 -388.70987 0 Loop time of 0.610643 on 1 procs for 793 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 = -388.709777368 -388.709867526 -388.709867526 Force two-norm initial, final = 0.129079 2.19032e-11 Force max component initial, final = 0.0979345 1.36657e-11 Final line search alpha, max atom move = 1 1.36657e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50917 | 0.50917 | 0.50917 | 0.0 | 83.38 Neigh | 0.0091827 | 0.0091827 | 0.0091827 | 0.0 | 1.50 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 3.08 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.14 Other | | 0.07246 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491344 -388.71714 -388.71714 -48.205794 -81.940607 -16.729938 -45.946838 -388.71714 0 491400 -388.71724 -388.71724 0.10147568 -0.3378467 0.46579002 0.1764837 -388.71724 0 491500 -388.71724 -388.71724 0.040798696 -0.070700425 -0.31527164 0.50836815 -388.71724 0 491600 -388.71724 -388.71724 -0.21969688 -0.21060306 -0.22438426 -0.22410332 -388.71724 0 491700 -388.71724 -388.71724 6.751808e-05 0.0019808776 0.0014119437 -0.003190267 -388.71724 0 491800 -388.71724 -388.71724 -0.0026086386 -0.0029534412 -0.0025775474 -0.0022949272 -388.71724 0 491900 -388.71724 -388.71724 1.1540716e-05 1.3904461e-05 1.021261e-05 1.0505077e-05 -388.71724 0 492000 -388.71724 -388.71724 -3.3494077e-08 -3.6325225e-08 -3.8797413e-08 -2.5359594e-08 -388.71724 0 492040 -388.71724 -388.71724 -3.4143373e-09 -2.1785334e-09 -3.7842788e-09 -4.2801997e-09 -388.71724 0 Loop time of 0.551345 on 1 procs for 696 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 = -388.717140876 -388.717238588 -388.717238588 Force two-norm initial, final = 0.117463 1.7253e-11 Force max component initial, final = 0.0976335 5.09962e-12 Final line search alpha, max atom move = 1 5.09962e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45089 | 0.45089 | 0.45089 | 0.0 | 81.78 Neigh | 0.012672 | 0.012672 | 0.012672 | 0.0 | 2.30 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 2.73 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.13 Other | | 0.07189 | | | 13.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 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 : 492040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492040 -388.73671 -388.73671 -96.063084 -121.37703 -26.855022 -139.9572 -388.73671 0 492100 -388.73727 -388.73727 8.8993622 13.850286 7.6745691 5.173232 -388.73727 0 492200 -388.73728 -388.73728 1.1360954 1.5871786 0.16180222 1.6593054 -388.73728 0 492300 -388.73728 -388.73728 0.57532088 0.83973953 0.61679225 0.26943087 -388.73728 0 492400 -388.73728 -388.73728 -0.20631554 -0.39693661 -0.38350512 0.1614951 -388.73728 0 492500 -388.73728 -388.73728 0.0003572115 0.00041378346 -0.00080317206 0.0014610231 -388.73728 0 492510 -388.73728 -388.73728 -0.00023014305 -0.001525995 -0.00012525818 0.00096082399 -388.73728 0 Loop time of 0.350556 on 1 procs for 470 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.736713767 -388.737280849 -388.737280849 Force two-norm initial, final = 0.233128 2.1581e-06 Force max component initial, final = 0.166745 1.81795e-06 Final line search alpha, max atom move = 1 1.81795e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30095 | 0.30095 | 0.30095 | 0.0 | 85.85 Neigh | 0.0050535 | 0.0050535 | 0.0050535 | 0.0 | 1.44 Comm | 0.010416 | 0.010416 | 0.010416 | 0.0 | 2.97 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.14 Other | | 0.03356 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 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 : 492510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492510 -388.76993 -388.76993 -145.87468 -155.40825 -49.479956 -232.73585 -388.76993 0 492600 -388.77122 -388.77122 -9.6303434 4.201562 -10.748357 -22.344235 -388.77122 0 492700 -388.77123 -388.77123 -0.23716909 -0.12712608 -0.53065827 -0.053722932 -388.77123 0 492800 -388.77123 -388.77123 -0.43882003 -1.0816755 0.19261954 -0.42740417 -388.77123 0 492900 -388.77123 -388.77123 -0.09817706 -0.13326344 -0.062904096 -0.098363642 -388.77123 0 493000 -388.77123 -388.77123 0.00099625122 -0.00018953801 -0.000519956 0.0036982477 -388.77123 0 493100 -388.77123 -388.77123 9.8172779e-06 2.55054e-05 -2.6106418e-05 3.0052852e-05 -388.77123 0 493200 -388.77123 -388.77123 -9.0855471e-06 -7.0290268e-06 -1.1918192e-05 -8.3094225e-06 -388.77123 0 493300 -388.77123 -388.77123 2.0667868e-08 2.2146962e-07 -7.6666587e-08 -8.2799433e-08 -388.77123 0 493400 -388.77123 -388.77123 -9.4379183e-10 8.235613e-10 -1.7532108e-09 -1.901726e-09 -388.77123 0 493433 -388.77123 -388.77123 4.2827474e-09 5.9610664e-09 1.6370417e-09 5.2501341e-09 -388.77123 0 Loop time of 0.754419 on 1 procs for 923 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 = -388.769930562 -388.771226465 -388.771226465 Force two-norm initial, final = 0.353983 9.7855e-12 Force max component initial, final = 0.277224 7.09954e-12 Final line search alpha, max atom move = 1 7.09954e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64025 | 0.64025 | 0.64025 | 0.0 | 84.87 Neigh | 0.026526 | 0.026526 | 0.026526 | 0.0 | 3.52 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 2.73 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.12 Other | | 0.06594 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493433 -388.81644 -388.81644 -179.80301 -145.75253 -67.107842 -326.54866 -388.81644 0 493500 -388.8186 -388.8186 1.7695308 4.1134235 3.3540215 -2.1588528 -388.8186 0 493600 -388.81863 -388.81863 2.1805374 -0.31928467 3.8831709 2.977726 -388.81863 0 493700 -388.81864 -388.81864 2.2520728 1.5348258 5.021943 0.19944951 -388.81864 0 493800 -388.81864 -388.81864 -0.62547622 -1.7067826 -0.33097395 0.1613279 -388.81864 0 493900 -388.81865 -388.81865 0.21406752 0.16988009 0.31926634 0.15305613 -388.81865 0 494000 -388.81865 -388.81865 0.050929144 0.070686795 0.045968105 0.036132531 -388.81865 0 494100 -388.81865 -388.81865 0.014469221 -0.009038846 0.018664741 0.033781767 -388.81865 0 494200 -388.81865 -388.81865 0.0018400913 -0.0068099521 0.014033852 -0.0017036263 -388.81865 0 494300 -388.81865 -388.81865 1.7680623e-07 7.1032467e-06 -7.1901362e-06 6.1730818e-07 -388.81865 0 494400 -388.81865 -388.81865 -7.4118172e-08 -2.6271706e-08 -6.556264e-08 -1.3052017e-07 -388.81865 0 494497 -388.81865 -388.81865 -9.7278035e-10 -6.4673315e-09 -6.6590752e-09 1.0208066e-08 -388.81865 0 Loop time of 0.868853 on 1 procs for 1064 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 = -388.816435918 -388.818645872 -388.818645872 Force two-norm initial, final = 0.454129 1.64983e-11 Force max component initial, final = 0.388853 1.21556e-11 Final line search alpha, max atom move = 1 1.21556e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73508 | 0.73508 | 0.73508 | 0.0 | 84.60 Neigh | 0.021273 | 0.021273 | 0.021273 | 0.0 | 2.45 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 2.86 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.12 Other | | 0.08647 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494497 -388.87593 -388.87593 -237.2423 -185.15023 -92.39029 -434.18637 -388.87593 0 494500 -388.87649 -388.87649 495.07932 445.5457 285.09569 754.59655 -388.87649 0 494600 -388.87942 -388.87942 10.627343 7.7220115 10.023802 14.136215 -388.87942 0 494700 -388.87942 -388.87942 2.4777432 2.2458685 0.78180284 4.4055583 -388.87942 0 494800 -388.87943 -388.87943 -0.26568366 -0.26798757 0.3547727 -0.88383611 -388.87943 0 494900 -388.87943 -388.87943 0.2879019 0.25708823 0.20708013 0.39953734 -388.87943 0 495000 -388.87943 -388.87943 3.5109469e-06 -2.5706611e-06 -2.4152005e-05 3.7255506e-05 -388.87943 0 495100 -388.87943 -388.87943 7.6666662e-08 8.5939709e-06 -6.1952685e-06 -2.1687025e-06 -388.87943 0 495200 -388.87943 -388.87943 1.2613158e-09 4.5262008e-09 -1.122615e-09 3.8036154e-10 -388.87943 0 495300 -388.87943 -388.87943 -2.6543836e-09 -5.1608123e-09 -8.4024669e-10 -1.9620919e-09 -388.87943 0 495335 -388.87943 -388.87943 2.9139391e-09 4.3131518e-09 7.6665994e-11 4.3519994e-09 -388.87943 0 Loop time of 0.696645 on 1 procs for 838 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.875930309 -388.879426329 -388.879426329 Force two-norm initial, final = 0.598204 9.3182e-12 Force max component initial, final = 0.516839 5.18035e-12 Final line search alpha, max atom move = 1 5.18035e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57139 | 0.57139 | 0.57139 | 0.0 | 82.02 Neigh | 0.033951 | 0.033951 | 0.033951 | 0.0 | 4.87 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 2.79 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.03 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.12 Other | | 0.07086 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 60 Dangerous builds = 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 : 495335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495335 -388.94832 -388.94832 -272.90064 -197.45385 -107.17746 -514.0706 -388.94832 0 495400 -388.95266 -388.95266 -4.4767217 -10.073206 14.538659 -17.895618 -388.95266 0 495500 -388.95282 -388.95282 5.8558709 5.3971342 4.935346 7.2351325 -388.95282 0 495600 -388.95283 -388.95283 2.4046636 3.4708754 1.758874 1.9842412 -388.95283 0 495700 -388.95283 -388.95283 -0.88857553 -1.5339375 -0.49147909 -0.64031 -388.95283 0 495800 -388.95283 -388.95283 0.039370914 -0.14519848 0.27846205 -0.015150827 -388.95283 0 495900 -388.95283 -388.95283 0.084091122 0.12635693 0.071458017 0.054458422 -388.95283 0 496000 -388.95283 -388.95283 0.022738326 0.016550797 0.025419458 0.026244724 -388.95283 0 496100 -388.95283 -388.95283 4.2657417e-05 -0.00024697128 -0.00054833809 0.00092328162 -388.95283 0 496200 -388.95283 -388.95283 7.9862422e-08 1.225794e-07 5.359493e-08 6.3412933e-08 -388.95283 0 496300 -388.95283 -388.95283 4.5906444e-09 2.6116554e-09 5.9404971e-09 5.2197807e-09 -388.95283 0 496301 -388.95283 -388.95283 -2.406223e-09 -2.5624602e-09 -3.0972852e-09 -1.5589236e-09 -388.95283 0 Loop time of 0.871037 on 1 procs for 966 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.948322824 -388.952827976 -388.952827976 Force two-norm initial, final = 0.697023 8.71546e-12 Force max component initial, final = 0.611651 3.68301e-12 Final line search alpha, max atom move = 1 3.68301e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69982 | 0.69982 | 0.69982 | 0.0 | 80.34 Neigh | 0.060845 | 0.060845 | 0.060845 | 0.0 | 6.99 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 2.90 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.11 Other | | 0.08396 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496301 -389.03126 -389.03126 -315.37085 -218.15094 -102.36733 -625.59428 -389.03126 0 496400 -389.03691 -389.03691 -3.1012287 -4.1300672 5.8540015 -11.02762 -389.03691 0 496500 -389.03693 -389.03693 -3.4585059 -4.9398851 -5.025688 -0.40994448 -389.03693 0 496600 -389.03693 -389.03693 -2.5747572 -0.93923177 -4.1944768 -2.590563 -389.03693 0 496700 -389.03694 -389.03694 -1.4440544 -3.9898865 -0.28460994 -0.057666733 -389.03694 0 496800 -389.03694 -389.03694 -0.0019406923 -0.0058052967 0.0018765116 -0.0018932919 -389.03694 0 496900 -389.03694 -389.03694 -0.0019351007 0.0010679427 -0.0051002786 -0.001772966 -389.03694 0 497000 -389.03694 -389.03694 -0.00074457415 -0.00015810386 -0.0011683451 -0.00090727348 -389.03694 0 497100 -389.03694 -389.03694 1.3643443e-07 1.4179796e-07 1.4524311e-07 1.2226221e-07 -389.03694 0 497151 -389.03694 -389.03694 -4.8472523e-09 -4.4294682e-09 -4.2170187e-09 -5.8952699e-09 -389.03694 0 Loop time of 0.764695 on 1 procs for 850 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031260877 -389.036940837 -389.036940837 Force two-norm initial, final = 0.828273 1.20798e-11 Force max component initial, final = 0.743965 7.01115e-12 Final line search alpha, max atom move = 1 7.01115e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61924 | 0.61924 | 0.61924 | 0.0 | 80.98 Neigh | 0.045187 | 0.045187 | 0.045187 | 0.0 | 5.91 Comm | 0.022906 | 0.022906 | 0.022906 | 0.0 | 3.00 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.12 Other | | 0.07633 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 123 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497151 -389.12148 -389.12148 -309.92551 -174.89804 -87.906177 -666.9723 -389.12148 0 497200 -389.12734 -389.12734 -22.477164 -41.724536 -11.031574 -14.675383 -389.12734 0 497300 -389.12755 -389.12755 0.62472968 2.1605511 -6.1836755 5.8973134 -389.12755 0 497400 -389.12756 -389.12756 0.40176215 -0.024937344 0.80014526 0.43007852 -389.12756 0 497500 -389.12756 -389.12756 0.080789351 0.058644059 -0.0028330653 0.18655706 -389.12756 0 497600 -389.12756 -389.12756 0.002931518 0.014718706 0.00027582393 -0.0061999754 -389.12756 0 497700 -389.12756 -389.12756 3.9408983e-07 -1.5347863e-06 8.0560749e-07 1.9114483e-06 -389.12756 0 497800 -389.12756 -389.12756 -1.7512662e-08 7.6372253e-07 -1.9712138e-07 -6.1913913e-07 -389.12756 0 497900 -389.12756 -389.12756 6.3743255e-09 1.1643721e-08 8.9047847e-09 -1.4255296e-09 -389.12756 0 497964 -389.12756 -389.12756 3.3445187e-09 5.4544033e-09 -1.2375237e-10 4.7029053e-09 -389.12756 0 Loop time of 0.690276 on 1 procs for 813 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121479979 -389.127558246 -389.127558246 Force two-norm initial, final = 0.85892 9.55796e-12 Force max component initial, final = 0.792729 6.47913e-12 Final line search alpha, max atom move = 1 6.47913e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54168 | 0.54168 | 0.54168 | 0.0 | 78.47 Neigh | 0.04548 | 0.04548 | 0.04548 | 0.0 | 6.59 Comm | 0.029209 | 0.029209 | 0.029209 | 0.0 | 4.23 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.12 Other | | 0.07296 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497964 -389.21255 -389.21255 -302.90323 -140.51232 -79.872487 -688.32488 -389.21255 0 498000 -389.21817 -389.21817 -15.292514 1.5085171 -10.828738 -36.55732 -389.21817 0 498100 -389.2187 -389.2187 6.8975915 2.667105 11.232026 6.7936437 -389.2187 0 498200 -389.2187 -389.2187 0.85066445 0.9294463 1.2444414 0.37810566 -389.2187 0 498300 -389.2187 -389.2187 0.27165615 0.42991115 0.15305285 0.23200447 -389.2187 0 498400 -389.2187 -389.2187 -0.045332468 -0.078310842 -0.026417515 -0.031269046 -389.2187 0 498500 -389.2187 -389.2187 -0.00040458207 -0.00060781524 -0.00043944229 -0.00016648868 -389.2187 0 498600 -389.2187 -389.2187 -1.7970466e-05 0.00019682248 -0.00012443116 -0.00012630272 -389.2187 0 498700 -389.2187 -389.2187 9.5575413e-07 2.4781486e-06 -8.0469114e-07 1.1938049e-06 -389.2187 0 498734 -389.2187 -389.2187 3.0852035e-07 2.3899875e-07 4.7442791e-07 2.1213439e-07 -389.2187 0 Loop time of 0.666698 on 1 procs for 770 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212548659 -389.21869972 -389.21869972 Force two-norm initial, final = 0.872747 7.26255e-10 Force max component initial, final = 0.817672 5.63238e-10 Final line search alpha, max atom move = 1 5.63238e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51332 | 0.51332 | 0.51332 | 0.0 | 76.99 Neigh | 0.039638 | 0.039638 | 0.039638 | 0.0 | 5.95 Comm | 0.030649 | 0.030649 | 0.030649 | 0.0 | 4.60 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.11 Other | | 0.08222 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 101 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498734 -389.29683 -389.29683 -278.78455 -132.3112 -60.128285 -643.91415 -389.29683 0 498800 -389.30191 -389.30191 -2.3861447 -6.4973695 -2.4150818 1.7540171 -389.30191 0 498900 -389.302 -389.302 0.041994586 -0.33700428 0.51603806 -0.053050017 -389.302 0 499000 -389.30201 -389.30201 -0.40349404 -0.66082976 -0.46163798 -0.088014371 -389.30201 0 499100 -389.30201 -389.30201 -0.016351969 0.003580413 -0.060283411 0.0076470927 -389.30201 0 499200 -389.30201 -389.30201 -0.069083975 0.079395274 -0.17189278 -0.11475442 -389.30201 0 499300 -389.30201 -389.30201 -0.051226666 0.074146499 -0.14619945 -0.081627045 -389.30201 0 499400 -389.30201 -389.30201 -0.058838981 -0.022742866 -0.081353463 -0.072420615 -389.30201 0 499500 -389.30201 -389.30201 0.00054647793 0.00055774282 0.00076051741 0.00032117355 -389.30201 0 499600 -389.30201 -389.30201 7.3556043e-09 -2.5935064e-07 1.2856517e-07 1.5285228e-07 -389.30201 0 499679 -389.30201 -389.30201 -5.4848084e-09 7.8608044e-09 -7.265563e-09 -1.7049667e-08 -389.30201 0 Loop time of 0.710019 on 1 procs for 945 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296834112 -389.302005347 -389.302005347 Force two-norm initial, final = 0.815098 2.5524e-11 Force max component initial, final = 0.764535 2.02484e-11 Final line search alpha, max atom move = 1 2.02484e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56864 | 0.56864 | 0.56864 | 0.0 | 80.09 Neigh | 0.036318 | 0.036318 | 0.036318 | 0.0 | 5.12 Comm | 0.025409 | 0.025409 | 0.025409 | 0.0 | 3.58 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.14 Other | | 0.07851 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499679 -389.36327 -389.36327 -246.44849 -135.43016 -43.5612 -560.35412 -389.36327 0 499700 -389.36675 -389.36675 35.80433 42.642761 24.037449 40.732781 -389.36675 0 499800 -389.36721 -389.36721 1.0017693 1.3422164 0.51185943 1.1512319 -389.36721 0 499900 -389.36722 -389.36722 -0.24637876 -0.11474283 -0.76770833 0.14331488 -389.36722 0 500000 -389.36722 -389.36722 -0.00023669216 -0.010106448 -0.019730202 0.029126574 -389.36722 0 500100 -389.36722 -389.36722 -0.00071986818 -0.0006913973 -0.00075206483 -0.0007161424 -389.36722 0 500200 -389.36722 -389.36722 -6.0508469e-08 -6.2278421e-08 -7.1203224e-08 -4.8043763e-08 -389.36722 0 500245 -389.36722 -389.36722 1.843923e-10 1.1885766e-09 1.7030005e-09 -2.3384002e-09 -389.36722 0 Loop time of 0.433304 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363266282 -389.367220343 -389.367220343 Force two-norm initial, final = 0.71322 4.2707e-12 Force max component initial, final = 0.665049 2.77596e-12 Final line search alpha, max atom move = 1 2.77596e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34679 | 0.34679 | 0.34679 | 0.0 | 80.03 Neigh | 0.024033 | 0.024033 | 0.024033 | 0.0 | 5.55 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 3.49 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.14 Other | | 0.04662 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500245 -389.40098 -389.40098 -134.13361 -48.660549 -26.653761 -327.08652 -389.40098 0 500300 -389.40199 -389.40199 -9.9225805 -7.5505384 -12.887357 -9.3298464 -389.40199 0 500400 -389.40201 -389.40201 -2.0806455 0.016388231 -2.8493253 -3.4089993 -389.40201 0 500500 -389.40201 -389.40201 -2.9868186 -3.0289484 -3.0906005 -2.8409067 -389.40201 0 500600 -389.40202 -389.40202 0.17770745 -2.2246051 -2.7411983 5.4989258 -389.40202 0 500700 -389.40203 -389.40203 -0.067269315 -0.18687317 0.16772867 -0.18266345 -389.40203 0 500800 -389.40203 -389.40203 -0.15582412 -0.31135824 -0.051688586 -0.10442553 -389.40203 0 500900 -389.40203 -389.40203 -0.0011954231 -0.0010888237 -0.00049122281 -0.0020062228 -389.40203 0 501000 -389.40203 -389.40203 -5.0582486e-06 1.7127067e-05 2.4999057e-05 -5.730087e-05 -389.40203 0 501100 -389.40203 -389.40203 -9.6939653e-09 3.7888507e-08 -3.663227e-08 -3.0338133e-08 -389.40203 0 501200 -389.40203 -389.40203 1.5433874e-08 1.300838e-08 3.0716076e-08 2.5771643e-09 -389.40203 0 501300 -389.40203 -389.40203 1.6802207e-08 2.2591393e-08 1.1828914e-08 1.5986316e-08 -389.40203 0 501400 -389.40203 -389.40203 -9.8009987e-09 -1.3574737e-08 -4.5781534e-09 -1.1250106e-08 -389.40203 0 501472 -389.40203 -389.40203 2.1673677e-09 3.5776472e-09 1.4236907e-09 1.5007652e-09 -389.40203 0 Loop time of 0.900726 on 1 procs for 1227 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40097686 -389.402028085 -389.402028085 Force two-norm initial, final = 0.406558 6.58477e-12 Force max component initial, final = 0.388061 4.24337e-12 Final line search alpha, max atom move = 1 4.24337e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75286 | 0.75286 | 0.75286 | 0.0 | 83.58 Neigh | 0.014232 | 0.014232 | 0.014232 | 0.0 | 1.58 Comm | 0.030792 | 0.030792 | 0.030792 | 0.0 | 3.42 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.15 Other | | 0.1013 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501472 -389.39569 -389.39569 24.013218 48.917104 -24.874508 47.997059 -389.39569 0 501500 -389.39579 -389.39579 -0.61888461 -0.7962493 -0.41506716 -0.64533737 -389.39579 0 501600 -389.39579 -389.39579 0.084344118 0.025883097 0.18210274 0.045046521 -389.39579 0 501700 -389.39579 -389.39579 0.24583336 0.3158756 0.35122681 0.070397673 -389.39579 0 501800 -389.39579 -389.39579 0.14623921 0.20352405 0.021785125 0.21340846 -389.39579 0 501900 -389.39579 -389.39579 -0.00037610556 -8.2728677e-05 -0.00067875459 -0.0003668334 -389.39579 0 502000 -389.39579 -389.39579 -3.1108726e-07 -8.7837846e-08 8.3167785e-07 -1.6771018e-06 -389.39579 0 502100 -389.39579 -389.39579 2.9005342e-10 5.8529659e-09 5.8586311e-09 -1.0841437e-08 -389.39579 0 502193 -389.39579 -389.39579 -7.9863472e-11 1.310211e-10 -2.6646733e-10 -1.0414419e-10 -389.39579 0 Loop time of 0.549915 on 1 procs for 721 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395688285 -389.395786615 -389.395786615 Force two-norm initial, final = 0.0956542 2.95826e-12 Force max component initial, final = 0.0580262 7.42753e-13 Final line search alpha, max atom move = 1 7.42753e-13 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46458 | 0.46458 | 0.46458 | 0.0 | 84.48 Neigh | 0.002167 | 0.002167 | 0.002167 | 0.0 | 0.39 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 3.37 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.18 Other | | 0.06354 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502193 -389.35026 -389.35026 182.96856 125.84528 20.408195 402.65219 -389.35026 0 502200 -389.35204 -389.35204 -12.491767 -3.6186049 27.688458 -61.545153 -389.35204 0 502300 -389.35255 -389.35255 5.2848881 0.9230562 6.2384535 8.6931546 -389.35255 0 502400 -389.35255 -389.35255 1.6521504 2.6083558 3.5367477 -1.1886522 -389.35255 0 502500 -389.35255 -389.35255 0.58373278 1.0982774 0.89271626 -0.23979537 -389.35255 0 502600 -389.35255 -389.35255 -1.2032401 -1.2829819 -0.8170822 -1.5096561 -389.35255 0 502700 -389.35255 -389.35255 -0.86868383 -1.0765853 -1.1386251 -0.39084103 -389.35255 0 502800 -389.35255 -389.35255 -0.21930656 -0.31154734 0.1330895 -0.47946185 -389.35255 0 502900 -389.35255 -389.35255 -0.035168858 -0.18893014 -0.21954109 0.30296465 -389.35255 0 503000 -389.35255 -389.35255 -0.00044124874 0.0035273411 -0.0023848833 -0.002466204 -389.35255 0 503100 -389.35255 -389.35255 -2.2506873e-05 -0.00010490396 6.5694426e-05 -2.8311084e-05 -389.35255 0 503200 -389.35255 -389.35255 -2.0282804e-07 -1.9036311e-06 -1.0089228e-06 2.3040698e-06 -389.35255 0 503300 -389.35255 -389.35255 1.4025355e-08 1.2815438e-08 2.4621119e-08 4.6395082e-09 -389.35255 0 503353 -389.35255 -389.35255 -3.882855e-09 -5.5476412e-09 -7.4993659e-10 -5.3509871e-09 -389.35255 0 Loop time of 0.89612 on 1 procs for 1160 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350255432 -389.352551742 -389.352551742 Force two-norm initial, final = 0.530974 1.22668e-11 Force max component initial, final = 0.477642 6.58254e-12 Final line search alpha, max atom move = 1 6.58254e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73897 | 0.73897 | 0.73897 | 0.0 | 82.46 Neigh | 0.022151 | 0.022151 | 0.022151 | 0.0 | 2.47 Comm | 0.031208 | 0.031208 | 0.031208 | 0.0 | 3.48 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.14 Other | | 0.1023 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503353 -389.28002 -389.28002 225.37857 106.49934 49.268638 520.36772 -389.28002 0 503400 -389.28373 -389.28373 52.677306 -3.9062649 100.11397 61.824213 -389.28373 0 503500 -389.2838 -389.2838 0.80614704 0.78733254 0.67824313 0.95286545 -389.2838 0 503600 -389.2838 -389.2838 0.049991778 0.013016621 0.081141142 0.05581757 -389.2838 0 503700 -389.2838 -389.2838 0.03875526 0.0011542129 0.084932228 0.030179338 -389.2838 0 503800 -389.2838 -389.2838 0.0010352961 0.0018612479 0.00053764535 0.0007069951 -389.2838 0 503900 -389.2838 -389.2838 2.675081e-06 1.4758865e-05 -1.746233e-07 -6.5589985e-06 -389.2838 0 504000 -389.2838 -389.2838 1.9325287e-07 8.3863386e-08 4.002312e-07 9.5664024e-08 -389.2838 0 504100 -389.2838 -389.2838 -3.1565911e-09 -4.6384519e-09 -3.8424683e-09 -9.8885307e-10 -389.2838 0 504157 -389.2838 -389.2838 -1.4137045e-09 9.8300358e-10 -1.2498438e-09 -3.9742733e-09 -389.2838 0 Loop time of 0.609487 on 1 procs for 804 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280016995 -389.283801929 -389.283801929 Force two-norm initial, final = 0.673462 5.24084e-12 Force max component initial, final = 0.617418 4.71486e-12 Final line search alpha, max atom move = 1 4.71486e-12 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50355 | 0.50355 | 0.50355 | 0.0 | 82.62 Neigh | 0.014827 | 0.014827 | 0.014827 | 0.0 | 2.43 Comm | 0.020855 | 0.020855 | 0.020855 | 0.0 | 3.42 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.15 Other | | 0.06921 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504157 -389.19375 -389.19375 260.69134 89.576652 75.620589 616.87679 -389.19375 0 504200 -389.19844 -389.19844 -18.226063 -26.930638 -25.000851 -2.7467005 -389.19844 0 504300 -389.1986 -389.1986 8.6662406 2.6845011 13.777497 9.5367238 -389.1986 0 504400 -389.1986 -389.1986 2.1176835 3.3998279 1.9508397 1.002383 -389.1986 0 504500 -389.1986 -389.1986 0.65900667 1.0352062 0.63955077 0.30226304 -389.1986 0 504600 -389.1986 -389.1986 0.043979773 0.05383932 0.083689441 -0.0055894414 -389.1986 0 504700 -389.1986 -389.1986 -7.395028e-05 -0.00050838493 -0.00012035508 0.00040688918 -389.1986 0 504738 -389.1986 -389.1986 0.00010403488 0.0001226452 0.0001253621 6.4097353e-05 -389.1986 0 Loop time of 0.463904 on 1 procs for 581 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.193753153 -389.19860284 -389.19860284 Force two-norm initial, final = 0.787914 3.24195e-07 Force max component initial, final = 0.732129 1.48839e-07 Final line search alpha, max atom move = 1 1.48839e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36806 | 0.36806 | 0.36806 | 0.0 | 79.34 Neigh | 0.028741 | 0.028741 | 0.028741 | 0.0 | 6.20 Comm | 0.016404 | 0.016404 | 0.016404 | 0.0 | 3.54 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.13 Other | | 0.04996 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504738 -389.10046 -389.10046 297.92214 111.81354 100.70102 681.25186 -389.10046 0 504800 -389.10588 -389.10588 -2.0441487 -4.9264898 7.1497091 -8.3556655 -389.10588 0 504900 -389.106 -389.106 -1.1001343 -0.57031615 -1.138124 -1.5919628 -389.106 0 505000 -389.106 -389.106 -1.8679916 -3.5570138 -2.1549247 0.10796366 -389.106 0 505100 -389.10601 -389.10601 -0.25371254 -0.14553315 -0.31384398 -0.30176048 -389.10601 0 505200 -389.10601 -389.10601 0.022036818 0.017096012 0.037730756 0.011283685 -389.10601 0 505275 -389.10601 -389.10601 -5.6663891e-05 -2.669606e-05 -0.0001205765 -2.2719112e-05 -389.10601 0 Loop time of 0.449551 on 1 procs for 537 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100459145 -389.106005641 -389.106005641 Force two-norm initial, final = 0.869985 1.88773e-07 Force max component initial, final = 0.80881 1.43219e-07 Final line search alpha, max atom move = 1 1.43219e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3509 | 0.3509 | 0.3509 | 0.0 | 78.06 Neigh | 0.034105 | 0.034105 | 0.034105 | 0.0 | 7.59 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 3.78 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.14 Other | | 0.04686 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505275 -389.05049 -389.05049 211.7393 46.797384 136.11686 452.30366 -389.05049 0 505300 -389.05244 -389.05244 12.052831 19.7787 -3.1141181 19.493913 -389.05244 0 505400 -389.05265 -389.05265 2.0288394 5.3369518 -1.6894276 2.4389939 -389.05265 0 505500 -389.05265 -389.05265 2.3109337 2.5932911 -0.034085667 4.3735956 -389.05265 0 505600 -389.05265 -389.05265 1.7829602 0.02555698 1.3519875 3.9713363 -389.05265 0 505700 -389.05266 -389.05266 0.02301247 0.35597068 -0.11813976 -0.16879351 -389.05266 0 505800 -389.05266 -389.05266 0.24382954 0.65135897 0.081598218 -0.0014685694 -389.05266 0 505900 -389.05266 -389.05266 0.012061442 0.0067512041 0.017054757 0.012378365 -389.05266 0 506000 -389.05266 -389.05266 -5.4512449e-05 -5.5289233e-05 -5.5025507e-05 -5.3222607e-05 -389.05266 0 506100 -389.05266 -389.05266 2.1267098e-08 -1.5185214e-07 -2.1805832e-08 2.3745926e-07 -389.05266 0 506145 -389.05266 -389.05266 -1.327078e-09 -9.2701579e-10 -2.3132666e-09 -7.4095152e-10 -389.05266 0 Loop time of 0.689544 on 1 procs for 870 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050489465 -389.052656422 -389.052656422 Force two-norm initial, final = 0.583748 9.85955e-12 Force max component initial, final = 0.537221 2.74828e-12 Final line search alpha, max atom move = 1 2.74828e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55631 | 0.55631 | 0.55631 | 0.0 | 80.68 Neigh | 0.029357 | 0.029357 | 0.029357 | 0.0 | 4.26 Comm | 0.025534 | 0.025534 | 0.025534 | 0.0 | 3.70 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.0017648 | 0.0017648 | 0.0017648 | 0.0 | 0.26 Other | | 0.07639 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506145 -388.95205 -388.95205 356.74617 188.25585 129.66351 752.31915 -388.95205 0 506200 -388.9586 -388.9586 -17.637798 -45.793801 5.5024447 -12.622037 -388.9586 0 506300 -388.9588 -388.9588 -3.463161 -5.5347901 -4.8194436 -0.03524925 -388.9588 0 506400 -388.95881 -388.95881 -2.5286241 -7.0142807 -1.4905516 0.91896012 -388.95881 0 506500 -388.95881 -388.95881 -0.48437245 -0.79199522 -0.57608525 -0.085036876 -388.95881 0 506600 -388.95881 -388.95881 0.018826252 0.21481461 0.074886787 -0.23322264 -388.95881 0 506700 -388.95881 -388.95881 -0.28478116 -0.33679084 -0.14333791 -0.37421471 -388.95881 0 506800 -388.95881 -388.95881 -0.34979352 -0.41040458 -0.46652283 -0.17245315 -388.95881 0 506900 -388.95881 -388.95881 -0.027905749 -0.039201017 -0.02106281 -0.023453419 -388.95881 0 506916 -388.95881 -388.95881 -0.0026617023 0.0099275518 0.014941685 -0.032854344 -388.95881 0 Loop time of 0.623332 on 1 procs for 771 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.952046849 -388.958814022 -388.958814022 Force two-norm initial, final = 0.97378 4.46727e-05 Force max component initial, final = 0.893851 3.90317e-05 Final line search alpha, max atom move = 1 3.90317e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48113 | 0.48113 | 0.48113 | 0.0 | 77.19 Neigh | 0.053174 | 0.053174 | 0.053174 | 0.0 | 8.53 Comm | 0.023119 | 0.023119 | 0.023119 | 0.0 | 3.71 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.13 Other | | 0.06493 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 136 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506916 -388.86904 -388.86904 346.58482 191.41158 134.88941 713.45346 -388.86904 0 507000 -388.87517 -388.87517 -2.3445734 -3.4772836 -15.5922 12.035763 -388.87517 0 507100 -388.87519 -388.87519 -1.5968221 -2.461087 -1.6948344 -0.63454485 -388.87519 0 507200 -388.8752 -388.8752 -1.8400284 -2.2486447 -1.8274311 -1.4440095 -388.8752 0 507300 -388.8752 -388.8752 -1.7727214 -0.089641175 -0.84603901 -4.3824841 -388.8752 0 507400 -388.8752 -388.8752 -0.26558571 -0.13876362 -0.14970119 -0.50829232 -388.8752 0 507500 -388.8752 -388.8752 -0.014681957 -0.0011229131 -0.0034286761 -0.039494283 -388.8752 0 507600 -388.8752 -388.8752 -0.01650507 -0.045456295 -0.026008142 0.021949228 -388.8752 0 507700 -388.8752 -388.8752 -6.1887355e-07 8.3670851e-05 -7.092024e-05 -1.4607232e-05 -388.8752 0 507800 -388.8752 -388.8752 1.1008155e-08 5.2770424e-09 -8.1055625e-08 1.0880305e-07 -388.8752 0 507900 -388.8752 -388.8752 4.159584e-08 4.6300264e-08 7.8701709e-08 -2.144521e-10 -388.8752 0 507918 -388.8752 -388.8752 2.0708047e-09 3.2170498e-09 4.0177437e-09 -1.0223794e-09 -388.8752 0 Loop time of 0.77386 on 1 procs for 1002 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.86903803 -388.87520417 -388.87520417 Force two-norm initial, final = 0.927065 9.61924e-12 Force max component initial, final = 0.848164 4.7797e-12 Final line search alpha, max atom move = 1 4.7797e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62741 | 0.62741 | 0.62741 | 0.0 | 81.08 Neigh | 0.034428 | 0.034428 | 0.034428 | 0.0 | 4.45 Comm | 0.026887 | 0.026887 | 0.026887 | 0.0 | 3.47 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.14 Other | | 0.08383 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507918 -388.80092 -388.80092 322.67747 198.74369 123.91144 645.37729 -388.80092 0 508000 -388.80621 -388.80621 -1.7380446 -0.5930109 -2.515822 -2.1053009 -388.80621 0 508100 -388.80622 -388.80622 -1.1392173 -0.70210562 -1.5248248 -1.1907214 -388.80622 0 508200 -388.80622 -388.80622 -1.5092619 -1.6228321 -2.1470731 -0.75788048 -388.80622 0 508300 -388.80623 -388.80623 -0.36462623 0.094924657 0.32123155 -1.5100349 -388.80623 0 508400 -388.80623 -388.80623 0.27127099 0.19668697 0.25718939 0.35993659 -388.80623 0 508500 -388.80623 -388.80623 0.0024614715 0.0046664378 0.0035137687 -0.00079579185 -388.80623 0 508600 -388.80623 -388.80623 -4.1839827e-06 3.9126339e-05 -5.4821032e-07 -5.1130076e-05 -388.80623 0 508700 -388.80623 -388.80623 -1.2004297e-07 -3.8718876e-07 2.8168168e-07 -2.5462182e-07 -388.80623 0 508774 -388.80623 -388.80623 1.5138726e-09 1.2733258e-09 7.5809817e-10 2.5101938e-09 -388.80623 0 Loop time of 0.694664 on 1 procs for 856 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.800918356 -388.806225904 -388.806225904 Force two-norm initial, final = 0.846085 5.72232e-12 Force max component initial, final = 0.767688 2.98576e-12 Final line search alpha, max atom move = 1 2.98576e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56133 | 0.56133 | 0.56133 | 0.0 | 80.81 Neigh | 0.031365 | 0.031365 | 0.031365 | 0.0 | 4.52 Comm | 0.023977 | 0.023977 | 0.023977 | 0.0 | 3.45 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.14 Other | | 0.07683 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 76 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508774 -388.74941 -388.74941 255.20984 167.85685 82.741781 515.03088 -388.74941 0 508800 -388.75256 -388.75256 3.8471254 20.00992 2.8769965 -11.34554 -388.75256 0 508900 -388.75296 -388.75296 3.2061177 0.29351948 4.0744131 5.2504206 -388.75296 0 509000 -388.75297 -388.75297 11.27873 11.589942 9.0731467 13.173103 -388.75297 0 509100 -388.75301 -388.75301 -0.64536873 -0.84693415 -0.79257313 -0.29659892 -388.75301 0 509200 -388.75301 -388.75301 -0.084574068 -0.07218584 -0.089922808 -0.091613557 -388.75301 0 509223 -388.75301 -388.75301 -0.00016950693 0.0020443343 -2.2284898e-05 -0.0025305702 -388.75301 0 Loop time of 0.385077 on 1 procs for 449 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.749411717 -388.753012408 -388.753012408 Force two-norm initial, final = 0.675004 4.75675e-06 Force max component initial, final = 0.612992 3.0117e-06 Final line search alpha, max atom move = 1 3.0117e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28769 | 0.28769 | 0.28769 | 0.0 | 74.71 Neigh | 0.043719 | 0.043719 | 0.043719 | 0.0 | 11.35 Comm | 0.014541 | 0.014541 | 0.014541 | 0.0 | 3.78 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.13 Other | | 0.03851 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509223 -388.7128 -388.7128 203.44474 176.10496 45.608527 388.62074 -388.7128 0 509300 -388.71498 -388.71498 1.3132355 8.574729 -2.1313762 -2.5036462 -388.71498 0 509400 -388.71507 -388.71507 -2.470277 -4.0730793 -2.1434206 -1.1943312 -388.71507 0 509500 -388.71507 -388.71507 -0.34839702 -1.101597 -0.30207457 0.35848048 -388.71507 0 509600 -388.71507 -388.71507 -0.19433002 -0.26619812 -0.18026681 -0.13652513 -388.71507 0 509700 -388.71507 -388.71507 -0.010559605 -0.005279298 -2.9383752e-05 -0.026370134 -388.71507 0 509800 -388.71507 -388.71507 -0.0010154708 -0.00060733951 -0.0016075776 -0.00083149524 -388.71507 0 509889 -388.71507 -388.71507 2.6454994e-05 2.2035033e-05 2.1198542e-05 3.6131406e-05 -388.71507 0 Loop time of 0.544531 on 1 procs for 666 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.712795415 -388.715072269 -388.715072269 Force two-norm initial, final = 0.527126 6.18059e-08 Force max component initial, final = 0.46276 4.30232e-08 Final line search alpha, max atom move = 1 4.30232e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42142 | 0.42142 | 0.42142 | 0.0 | 77.39 Neigh | 0.044762 | 0.044762 | 0.044762 | 0.0 | 8.22 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 3.65 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.14 Other | | 0.05758 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 108 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509889 -388.69154 -388.69154 143.17606 153.37863 13.963732 262.18581 -388.69154 0 509900 -388.69236 -388.69236 -10.808478 -8.6622873 -23.581154 -0.18199172 -388.69236 0 510000 -388.69264 -388.69264 8.941951 10.887898 4.4941629 11.443792 -388.69264 0 510100 -388.69264 -388.69264 1.8747868 1.7684445 2.7646832 1.0912329 -388.69264 0 510200 -388.69264 -388.69264 0.75803819 -0.1480065 1.2892638 1.1328573 -388.69264 0 510300 -388.69265 -388.69265 -0.24356699 -0.12899957 -0.44204533 -0.15965607 -388.69265 0 510400 -388.69265 -388.69265 0.0012244437 0.022874961 0.001319457 -0.020521087 -388.69265 0 510500 -388.69265 -388.69265 9.7777307e-05 8.0827257e-05 0.00012391009 8.8594572e-05 -388.69265 0 510600 -388.69265 -388.69265 -4.0130025e-09 -5.4164537e-08 7.0683219e-08 -2.8557689e-08 -388.69265 0 510700 -388.69265 -388.69265 7.6269804e-09 1.7217758e-08 -1.3700313e-07 1.4266631e-07 -388.69265 0 510785 -388.69265 -388.69265 3.8354207e-09 5.5022506e-09 5.9594129e-09 4.4598643e-11 -388.69265 0 Loop time of 0.728734 on 1 procs for 896 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.691540808 -388.692646783 -388.692646783 Force two-norm initial, final = 0.372408 1.52107e-11 Force max component initial, final = 0.312335 7.10266e-12 Final line search alpha, max atom move = 1 7.10266e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58593 | 0.58593 | 0.58593 | 0.0 | 80.40 Neigh | 0.036478 | 0.036478 | 0.036478 | 0.0 | 5.01 Comm | 0.025406 | 0.025406 | 0.025406 | 0.0 | 3.49 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.14 Other | | 0.07971 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510785 -388.6832 -388.6832 81.069185 110.38011 -3.5721707 136.39961 -388.6832 0 510800 -388.68343 -388.68343 17.148396 26.623698 -5.2679629 30.089454 -388.68343 0 510900 -388.6835 -388.6835 -0.34223141 -0.25056085 -0.3287376 -0.4473958 -388.6835 0 511000 -388.68351 -388.68351 -0.63762457 -0.91864788 -0.76513097 -0.22909487 -388.68351 0 511100 -388.68351 -388.68351 -0.38837199 -0.33580068 -0.58733965 -0.24197565 -388.68351 0 511200 -388.68351 -388.68351 0.011984717 -0.076349621 0.087389479 0.024914293 -388.68351 0 511300 -388.68351 -388.68351 -0.00093485084 -0.0014013353 -0.00088469782 -0.00051851939 -388.68351 0 511400 -388.68351 -388.68351 1.5859083e-05 8.3599482e-05 0.00014649871 -0.00018252094 -388.68351 0 511500 -388.68351 -388.68351 1.8545581e-07 5.9492053e-07 6.8204611e-07 -7.2059921e-07 -388.68351 0 511600 -388.68351 -388.68351 1.1117191e-10 -6.6426527e-09 8.4247971e-09 -1.4486286e-09 -388.68351 0 511607 -388.68351 -388.68351 -2.3656039e-08 -2.2920043e-08 -3.1224994e-08 -1.6823081e-08 -388.68351 0 Loop time of 0.631162 on 1 procs for 822 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.683196364 -388.68350597 -388.68350597 Force two-norm initial, final = 0.213284 5.04032e-11 Force max component initial, final = 0.162538 3.72196e-11 Final line search alpha, max atom move = 1 3.72196e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52335 | 0.52335 | 0.52335 | 0.0 | 82.92 Neigh | 0.013592 | 0.013592 | 0.013592 | 0.0 | 2.15 Comm | 0.021013 | 0.021013 | 0.021013 | 0.0 | 3.33 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.15 Other | | 0.07206 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 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 : 511607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511607 -388.68547 -388.68547 -5.977452 -20.670033 -11.946682 14.684359 -388.68547 0 511700 -388.68548 -388.68548 -0.0037978934 -0.007900169 -0.0036750181 0.00018150687 -388.68548 0 511800 -388.68548 -388.68548 -0.00018952654 0.00090293606 0.00038182384 -0.0018533395 -388.68548 0 511900 -388.68548 -388.68548 -2.2873471e-05 -1.8494988e-05 3.8454418e-05 -8.8579843e-05 -388.68548 0 512000 -388.68548 -388.68548 -1.6631959e-08 -4.4371106e-08 -3.5345304e-08 2.9820533e-08 -388.68548 0 512100 -388.68548 -388.68548 2.5761532e-08 1.9867636e-08 4.2167977e-08 1.5248983e-08 -388.68548 0 512141 -388.68548 -388.68548 1.8095306e-09 1.6475364e-09 2.6096609e-09 1.1713945e-09 -388.68548 0 Loop time of 0.387374 on 1 procs for 534 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.68547181 -388.685476462 -388.685476462 Force two-norm initial, final = 0.0341542 6.30453e-12 Force max component initial, final = 0.0246353 3.1103e-12 Final line search alpha, max atom move = 1 3.1103e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32688 | 0.32688 | 0.32688 | 0.0 | 84.38 Neigh | 0.0024018 | 0.0024018 | 0.0024018 | 0.0 | 0.62 Comm | 0.012995 | 0.012995 | 0.012995 | 0.0 | 3.35 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.14 Other | | 0.04443 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512141 -388.69865 -388.69865 -72.826697 -105.50135 -20.459585 -92.519161 -388.69865 0 512200 -388.69895 -388.69895 -3.8812817 -4.1679217 -4.9043176 -2.5716058 -388.69895 0 512300 -388.69896 -388.69896 -3.5027405 -2.8013744 -2.5736436 -5.1332034 -388.69896 0 512400 -388.69896 -388.69896 -1.2999312 -1.2915172 -0.79428894 -1.8139874 -388.69896 0 512500 -388.69896 -388.69896 -0.3384193 -2.7526967 -1.1598591 2.8972978 -388.69896 0 512600 -388.69896 -388.69896 -0.029126709 -0.42159121 0.019616662 0.31459442 -388.69896 0 512700 -388.69896 -388.69896 -0.0069312533 0.030762066 -0.20110185 0.14954603 -388.69896 0 512800 -388.69896 -388.69896 -9.2326609e-05 0.00014957884 -0.00045342157 2.6862897e-05 -388.69896 0 512900 -388.69896 -388.69896 -5.3733742e-07 3.4006286e-05 1.4809336e-05 -5.0427635e-05 -388.69896 0 512988 -388.69896 -388.69896 -3.9391574e-08 -2.1533961e-08 -4.5225481e-08 -5.141528e-08 -388.69896 0 Loop time of 0.632823 on 1 procs for 847 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.698645896 -388.698960738 -388.698960738 Force two-norm initial, final = 0.175878 1.03823e-10 Force max component initial, final = 0.125739 6.12751e-11 Final line search alpha, max atom move = 1 6.12751e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53654 | 0.53654 | 0.53654 | 0.0 | 84.78 Neigh | 0.0031238 | 0.0031238 | 0.0031238 | 0.0 | 0.49 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 3.28 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.16 Other | | 0.07123 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512988 -388.72504 -388.72504 -130.57853 -154.38813 -37.665224 -199.68223 -388.72504 0 513000 -388.72588 -388.72588 -2.7837092 -4.1141117 0.87482948 -5.1118453 -388.72588 0 513100 -388.7261 -388.7261 -1.5063013 -3.2944866 -0.25189171 -0.97252553 -388.7261 0 513200 -388.72611 -388.72611 -4.1144068 -5.8005644 -3.5153408 -3.0273153 -388.72611 0 513300 -388.72611 -388.72611 -0.33297867 -0.55105577 0.20167969 -0.64955994 -388.72611 0 513400 -388.72611 -388.72611 0.00050163882 0.0006203187 0.0017358604 -0.00085126266 -388.72611 0 513500 -388.72611 -388.72611 -0.0035979524 -0.0029852288 -0.0042684208 -0.0035402077 -388.72611 0 513600 -388.72611 -388.72611 -3.0353467e-05 -3.9904162e-05 -2.2829533e-05 -2.8326706e-05 -388.72611 0 513700 -388.72611 -388.72611 1.5047423e-06 -2.1194368e-05 -4.0957513e-05 6.6666108e-05 -388.72611 0 513800 -388.72611 -388.72611 -1.2111442e-08 -1.709968e-08 -2.5720247e-09 -1.6662622e-08 -388.72611 0 513838 -388.72611 -388.72611 -2.8864707e-09 3.2652838e-09 -6.1285099e-09 -5.7961859e-09 -388.72611 0 Loop time of 0.649965 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.72503739 -388.7261055 -388.7261055 Force two-norm initial, final = 0.316867 1.61159e-11 Force max component initial, final = 0.237947 7.29988e-12 Final line search alpha, max atom move = 1 7.29988e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53848 | 0.53848 | 0.53848 | 0.0 | 82.85 Neigh | 0.01454 | 0.01454 | 0.01454 | 0.0 | 2.24 Comm | 0.022185 | 0.022185 | 0.022185 | 0.0 | 3.41 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.15 Other | | 0.07361 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513838 -388.76558 -388.76558 -182.99002 -181.11683 -59.538045 -308.31518 -388.76558 0 513900 -388.76762 -388.76762 14.135133 12.515681 15.626542 14.263175 -388.76762 0 514000 -388.76766 -388.76766 0.47399857 1.092668 0.22792468 0.101403 -388.76766 0 514100 -388.76766 -388.76766 0.41579686 0.43942182 0.76064974 0.047319023 -388.76766 0 514200 -388.76766 -388.76766 -0.047500919 -0.047540753 0.0033522843 -0.098314289 -388.76766 0 514300 -388.76766 -388.76766 0.042550007 0.047108156 0.038820882 0.041720981 -388.76766 0 514400 -388.76766 -388.76766 -0.00060151843 -0.00069613012 -0.00078093185 -0.00032749332 -388.76766 0 514500 -388.76766 -388.76766 9.6644301e-07 8.648698e-07 1.5987614e-06 4.3569778e-07 -388.76766 0 514600 -388.76766 -388.76766 6.0305186e-08 8.3574064e-08 5.5488944e-08 4.185255e-08 -388.76766 0 514625 -388.76766 -388.76766 -1.0880794e-08 -1.424695e-08 -1.1344431e-08 -7.0510002e-09 -388.76766 0 Loop time of 0.586073 on 1 procs for 787 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.76558395 -388.767664081 -388.767664081 Force two-norm initial, final = 0.450026 4.26807e-11 Force max component initial, final = 0.36729 1.69684e-11 Final line search alpha, max atom move = 1 1.69684e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48132 | 0.48132 | 0.48132 | 0.0 | 82.13 Neigh | 0.019664 | 0.019664 | 0.019664 | 0.0 | 3.36 Comm | 0.019844 | 0.019844 | 0.019844 | 0.0 | 3.39 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.14 Other | | 0.06424 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514625 -388.81951 -388.81951 -218.81791 -174.208 -79.775488 -402.47025 -388.81951 0 514700 -388.82265 -388.82265 -1.5140743 -13.835251 6.4379911 2.8550375 -388.82265 0 514800 -388.82267 -388.82267 -0.33366373 -0.32520249 -0.4479882 -0.22780049 -388.82267 0 514900 -388.82268 -388.82268 -0.20779842 -0.80111208 0.19219997 -0.014483142 -388.82268 0 515000 -388.82268 -388.82268 0.72053318 0.6123687 0.70778209 0.84144875 -388.82268 0 515100 -388.82268 -388.82268 0.0043025544 -0.0036142286 0.0038336695 0.012688222 -388.82268 0 515200 -388.82268 -388.82268 8.4120121e-06 7.8326926e-05 -1.8643768e-05 -3.4447121e-05 -388.82268 0 515210 -388.82268 -388.82268 0.00014753549 -0.00071273137 0.00068629028 0.00046904756 -388.82268 0 Loop time of 0.441558 on 1 procs for 585 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.819505499 -388.82267538 -388.82267538 Force two-norm initial, final = 0.55422 1.31457e-06 Force max component initial, final = 0.479275 8.48465e-07 Final line search alpha, max atom move = 1 8.48465e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36099 | 0.36099 | 0.36099 | 0.0 | 81.75 Neigh | 0.016004 | 0.016004 | 0.016004 | 0.0 | 3.62 Comm | 0.015578 | 0.015578 | 0.015578 | 0.0 | 3.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.15 Other | | 0.04821 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515210 -388.88705 -388.88705 -271.84208 -206.51552 -106.3486 -502.66213 -388.88705 0 515300 -388.89145 -388.89145 -1.8838088 -10.875149 3.8448582 1.3788646 -388.89145 0 515400 -388.89147 -388.89147 1.9949493 0.9418189 2.1205159 2.922513 -388.89147 0 515500 -388.89147 -388.89147 2.1387817 2.3407507 3.4753839 0.60021041 -388.89147 0 515600 -388.89147 -388.89147 -0.45883638 -0.45311184 -0.26533366 -0.65806364 -388.89147 0 515700 -388.89147 -388.89147 -0.02687506 -0.040876427 -0.017856307 -0.021892445 -388.89147 0 515800 -388.89147 -388.89147 -0.0019145182 -0.017420942 -0.037230445 0.048907832 -388.89147 0 515900 -388.89147 -388.89147 0.0024764493 0.0024784471 0.0029551757 0.001995725 -388.89147 0 516000 -388.89147 -388.89147 2.7061071e-09 2.3794552e-08 8.915759e-07 -9.0725213e-07 -388.89147 0 516038 -388.89147 -388.89147 -1.7568846e-07 -1.1047443e-07 -2.4606348e-07 -1.7052748e-07 -388.89147 0 Loop time of 0.638207 on 1 procs for 828 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.887047658 -388.891472271 -388.891472271 Force two-norm initial, final = 0.687574 5.07445e-10 Force max component initial, final = 0.598321 2.92715e-10 Final line search alpha, max atom move = 1 2.92715e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52182 | 0.52182 | 0.52182 | 0.0 | 81.76 Neigh | 0.023732 | 0.023732 | 0.023732 | 0.0 | 3.72 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 3.40 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.14 Other | | 0.06993 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516038 -388.96681 -388.96681 -315.44535 -225.8971 -111.63895 -608.80001 -388.96681 0 516100 -388.97234 -388.97234 18.86305 34.685618 16.176432 5.7271008 -388.97234 0 516200 -388.97246 -388.97246 -1.8179925 0.031203282 -2.4133828 -3.0717978 -388.97246 0 516300 -388.97246 -388.97246 -0.11609787 -0.16414506 -0.13688424 -0.047264303 -388.97246 0 516400 -388.97246 -388.97246 -0.11702199 -0.12958037 -0.089611384 -0.13187421 -388.97246 0 516500 -388.97246 -388.97246 -0.010048142 -0.012866174 -0.0096269086 -0.0076513429 -388.97246 0 516600 -388.97246 -388.97246 -0.0018152138 -0.0062128635 0.0030185931 -0.0022513709 -388.97246 0 516700 -388.97246 -388.97246 -9.0083395e-05 -0.00023241899 6.8966391e-05 -0.00010679759 -388.97246 0 516800 -388.97246 -388.97246 1.8290003e-09 3.1127707e-08 -6.3736431e-09 -1.9267063e-08 -388.97246 0 516900 -388.97246 -388.97246 -1.3071279e-08 3.3874796e-08 -2.1073866e-08 -5.2014768e-08 -388.97246 0 517000 -388.97246 -388.97246 -5.3354798e-09 -2.1754815e-09 -1.174339e-08 -2.0875682e-09 -388.97246 0 517003 -388.97246 -388.97246 -1.2733603e-09 -2.3176035e-09 -5.7487464e-09 4.2462689e-09 -388.97246 0 Loop time of 0.787018 on 1 procs for 965 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966808244 -388.972459519 -388.972459519 Force two-norm initial, final = 0.81452 1.03126e-11 Force max component initial, final = 0.724292 6.83458e-12 Final line search alpha, max atom move = 1 6.83458e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63151 | 0.63151 | 0.63151 | 0.0 | 80.24 Neigh | 0.039838 | 0.039838 | 0.039838 | 0.0 | 5.06 Comm | 0.027575 | 0.027575 | 0.027575 | 0.0 | 3.50 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.14 Other | | 0.08677 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517003 -389.05666 -389.05666 -335.78033 -218.30542 -109.65143 -679.38414 -389.05666 0 517100 -389.0631 -389.0631 -5.0385186 -7.0844493 -2.4282228 -5.6028837 -389.0631 0 517200 -389.06312 -389.06312 -3.178016 -3.3778882 -6.084608 -0.071551718 -389.06312 0 517300 -389.06312 -389.06312 -2.1560749 0.13057151 -3.3486095 -3.2501867 -389.06312 0 517400 -389.06313 -389.06313 0.044908015 -0.058101041 0.13418827 0.058636817 -389.06313 0 517500 -389.06313 -389.06313 -0.19100197 -0.23485723 -0.18913131 -0.14901736 -389.06313 0 517563 -389.06313 -389.06313 -0.00029078995 -0.0028233241 0.00034497594 0.0016059784 -389.06313 0 Loop time of 0.469188 on 1 procs for 560 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056664975 -389.063128682 -389.063128682 Force two-norm initial, final = 0.891471 4.21772e-06 Force max component initial, final = 0.807804 3.35514e-06 Final line search alpha, max atom move = 1 3.35514e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36041 | 0.36041 | 0.36041 | 0.0 | 76.82 Neigh | 0.041532 | 0.041532 | 0.041532 | 0.0 | 8.85 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 3.58 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.13 Other | | 0.04971 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 100 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517563 -389.15176 -389.15176 -324.36719 -165.57033 -97.759199 -709.77206 -389.15176 0 517600 -389.15809 -389.15809 -4.5665188 -1.7324241 -3.3400533 -8.627079 -389.15809 0 517700 -389.15844 -389.15844 1.2863874 0.56677925 0.73483888 2.557544 -389.15844 0 517800 -389.15844 -389.15844 -1.5093386 -2.7685468 -0.68980026 -1.0696686 -389.15844 0 517900 -389.15844 -389.15844 -0.31395089 -0.19053486 0.061418172 -0.81273598 -389.15844 0 518000 -389.15845 -389.15845 0.13686796 0.070695656 0.28993173 0.049976509 -389.15845 0 518100 -389.15845 -389.15845 -0.00043930743 0.0018174012 0.00052430746 -0.0036596309 -389.15845 0 518200 -389.15845 -389.15845 -2.8426519e-05 -3.8268373e-05 1.4069021e-05 -6.1080204e-05 -389.15845 0 518300 -389.15845 -389.15845 -4.719459e-07 -8.907172e-07 -1.79644e-07 -3.4547651e-07 -389.15845 0 518378 -389.15845 -389.15845 1.4869686e-08 1.0093009e-08 3.0346688e-08 4.169362e-09 -389.15845 0 Loop time of 0.655222 on 1 procs for 815 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151764648 -389.158445674 -389.158445674 Force two-norm initial, final = 0.908139 3.96411e-11 Force max component initial, final = 0.843446 3.60383e-11 Final line search alpha, max atom move = 1 3.60383e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51607 | 0.51607 | 0.51607 | 0.0 | 78.76 Neigh | 0.043388 | 0.043388 | 0.043388 | 0.0 | 6.62 Comm | 0.025116 | 0.025116 | 0.025116 | 0.0 | 3.83 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.14 Other | | 0.06953 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518378 -389.24516 -389.24516 -315.50172 -144.2587 -88.264525 -713.98194 -389.24516 0 518400 -389.25065 -389.25065 27.24926 52.200552 56.640621 -27.093393 -389.25065 0 518500 -389.25144 -389.25144 1.2892655 -10.077127 4.6996003 9.2453229 -389.25144 0 518600 -389.25146 -389.25146 -0.078441492 -0.56188888 -0.42875199 0.7553164 -389.25146 0 518700 -389.25146 -389.25146 -0.13832057 -0.16213546 -0.080755468 -0.17207079 -389.25146 0 518800 -389.25146 -389.25146 0.048456156 0.023576008 0.067082282 0.054710177 -389.25146 0 518900 -389.25146 -389.25146 0.057815081 0.025169943 0.11563393 0.032641371 -389.25146 0 519000 -389.25146 -389.25146 0.0037225025 -0.021745416 0.02587614 0.0070367835 -389.25146 0 519100 -389.25146 -389.25146 -0.020738761 -0.010776563 -0.016901006 -0.034538713 -389.25146 0 519200 -389.25146 -389.25146 -7.8622853e-07 4.2544061e-05 -3.8117044e-05 -6.7857025e-06 -389.25146 0 519300 -389.25146 -389.25146 3.9552851e-10 2.756076e-09 -3.5380755e-09 1.968585e-09 -389.25146 0 519400 -389.25146 -389.25146 -2.3646411e-09 -8.2730051e-09 8.1023006e-10 3.6885178e-10 -389.25146 0 519500 -389.25146 -389.25146 1.6133554e-09 4.7889562e-09 -9.6834113e-10 1.019451e-09 -389.25146 0 519544 -389.25146 -389.25146 -5.0342139e-09 -8.1752962e-09 -1.2647248e-09 -5.6626206e-09 -389.25146 0 Loop time of 0.943753 on 1 procs for 1166 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245156984 -389.251464242 -389.251464242 Force two-norm initial, final = 0.905114 1.19535e-11 Force max component initial, final = 0.84799 9.70369e-12 Final line search alpha, max atom move = 1 9.70369e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76387 | 0.76387 | 0.76387 | 0.0 | 80.94 Neigh | 0.041601 | 0.041601 | 0.041601 | 0.0 | 4.41 Comm | 0.032779 | 0.032779 | 0.032779 | 0.0 | 3.47 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.03 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.16 Other | | 0.1038 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519544 -389.3271 -389.3271 -280.38882 -144.23727 -66.081011 -630.84817 -389.3271 0 519600 -389.33194 -389.33194 -24.656522 -24.348303 -15.852478 -33.768784 -389.33194 0 519700 -389.33203 -389.33203 -2.0340559 -0.12314333 -3.6270553 -2.3519691 -389.33203 0 519800 -389.33203 -389.33203 -0.26772064 -0.19163517 -0.5168468 -0.094679955 -389.33203 0 519900 -389.33203 -389.33203 0.005604225 0.70030781 -0.20461923 -0.4788759 -389.33203 0 520000 -389.33203 -389.33203 -0.00016063191 0.0005037627 -0.0021909085 0.0012052501 -389.33203 0 Loop time of 0.3649 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327100421 -389.332027112 -389.332027112 Force two-norm initial, final = 0.803756 7.57304e-06 Force max component initial, final = 0.748894 2.59961e-06 Final line search alpha, max atom move = 1 2.59961e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28337 | 0.28337 | 0.28337 | 0.0 | 77.66 Neigh | 0.03045 | 0.03045 | 0.03045 | 0.0 | 8.34 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 3.59 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.14 Other | | 0.03738 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520000 -389.38604 -389.38604 -237.39854 -113.7321 -62.167686 -536.29583 -389.38604 0 520100 -389.38935 -389.38935 -3.2759621 -3.5437095 -1.5336821 -4.7504946 -389.38935 0 520200 -389.38936 -389.38936 -2.2574378 -0.77688767 -3.3680407 -2.6273849 -389.38936 0 520300 -389.38936 -389.38936 -1.137976 -0.93780581 -1.171333 -1.3047893 -389.38936 0 520400 -389.38936 -389.38936 -0.70539564 -1.6342094 -0.42529277 -0.056684791 -389.38936 0 520500 -389.38936 -389.38936 -0.22145377 -0.092986719 -0.10747834 -0.46389625 -389.38936 0 520600 -389.38936 -389.38936 -0.62029748 -1.1534044 -0.4812087 -0.22627937 -389.38936 0 520700 -389.38936 -389.38936 -0.46907804 -0.80760319 -0.43836753 -0.1612634 -389.38936 0 520800 -389.38937 -389.38937 0.00040932282 -0.0065273787 0.0035695143 0.0041858329 -389.38937 0 520883 -389.38937 -389.38937 -3.5095683e-05 -3.6803792e-05 -3.6524481e-05 -3.1958776e-05 -389.38937 0 Loop time of 0.713497 on 1 procs for 883 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386041716 -389.389365113 -389.389365113 Force two-norm initial, final = 0.679506 8.72565e-08 Force max component initial, final = 0.636402 4.3653e-08 Final line search alpha, max atom move = 1 4.3653e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58129 | 0.58129 | 0.58129 | 0.0 | 81.47 Neigh | 0.029721 | 0.029721 | 0.029721 | 0.0 | 4.17 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 3.42 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.14 Other | | 0.07691 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520883 -389.41017 -389.41017 -88.90126 -11.608149 -55.28273 -199.8129 -389.41017 0 520900 -389.41046 -389.41046 1.4134576 -0.28388286 3.2276529 1.2966028 -389.41046 0 521000 -389.41051 -389.41051 0.0074309969 1.3195199 0.2119983 -1.5092252 -389.41051 0 521100 -389.41052 -389.41052 -0.017590866 -0.016675643 -0.01243021 -0.023666744 -389.41052 0 521200 -389.41052 -389.41052 0.0037352882 0.0031083158 0.0039053158 0.0041922329 -389.41052 0 521300 -389.41052 -389.41052 2.1390749e-05 2.2113298e-05 1.5604482e-05 2.6454468e-05 -389.41052 0 521399 -389.41052 -389.41052 -5.0033456e-08 -7.0607869e-08 -2.2126065e-08 -5.7366432e-08 -389.41052 0 Loop time of 0.382503 on 1 procs for 516 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41017441 -389.410515385 -389.410515385 Force two-norm initial, final = 0.252519 1.11201e-10 Force max component initial, final = 0.237035 8.37429e-11 Final line search alpha, max atom move = 1 8.37429e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31526 | 0.31526 | 0.31526 | 0.0 | 82.42 Neigh | 0.012353 | 0.012353 | 0.012353 | 0.0 | 3.23 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 3.35 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.15 Other | | 0.0414 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 521399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521399 -389.38975 -389.38975 84.402724 88.603382 -13.923563 178.52835 -389.38975 0 521400 -389.38977 -389.38977 -62.058302 -60.628663 -110.82644 -14.719799 -389.38977 0 521500 -389.39031 -389.39031 0.14443398 0.22065149 -0.27295768 0.48560813 -389.39031 0 521600 -389.39031 -389.39031 0.17842538 0.19015694 0.15599826 0.18912095 -389.39031 0 521700 -389.39031 -389.39031 0.010009391 0.030263937 0.073590633 -0.073826395 -389.39031 0 521800 -389.39031 -389.39031 3.2555064e-06 0.00018741567 -0.00025412953 7.6480372e-05 -389.39031 0 521896 -389.39031 -389.39031 5.3651337e-07 -5.7669649e-06 5.3553594e-06 2.0211456e-06 -389.39031 0 Loop time of 0.369694 on 1 procs for 497 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38975412 -389.390305579 -389.390305579 Force two-norm initial, final = 0.252971 9.67123e-09 Force max component initial, final = 0.211762 6.84101e-09 Final line search alpha, max atom move = 1 6.84101e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30066 | 0.30066 | 0.30066 | 0.0 | 81.33 Neigh | 0.015779 | 0.015779 | 0.015779 | 0.0 | 4.27 Comm | 0.012665 | 0.012665 | 0.012665 | 0.0 | 3.43 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.15 Other | | 0.03994 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 41 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521896 -389.33527 -389.33527 202.57561 119.80758 30.483629 457.43562 -389.33527 0 521900 -389.33688 -389.33688 -173.879 -358.915 -529.39559 366.67358 -389.33688 0 522000 -389.3382 -389.3382 -0.2789183 -0.72725569 0.089009602 -0.19850882 -389.3382 0 522100 -389.33821 -389.33821 0.65613653 0.12723878 1.3320413 0.50912951 -389.33821 0 522200 -389.33821 -389.33821 0.49232877 0.19644284 -0.39287984 1.6734233 -389.33821 0 522300 -389.33821 -389.33821 -0.0024529798 0.02390703 -0.014639661 -0.016626308 -389.33821 0 522400 -389.33821 -389.33821 -8.3235759e-06 -0.00080432646 0.0022223157 -0.0014429599 -389.33821 0 522500 -389.33821 -389.33821 1.1826165e-05 1.1745947e-05 1.2630144e-05 1.1102404e-05 -389.33821 0 522600 -389.33821 -389.33821 -2.9600272e-08 -2.9028779e-08 -1.5636377e-08 -4.4135661e-08 -389.33821 0 522700 -389.33821 -389.33821 -6.4556409e-09 -3.8509952e-09 -5.5740954e-09 -9.941832e-09 -389.33821 0 522710 -389.33821 -389.33821 1.809251e-09 9.3353194e-10 7.2098365e-09 -2.7156155e-09 -389.33821 0 Loop time of 0.68199 on 1 procs for 814 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335269233 -389.338207218 -389.338207218 Force two-norm initial, final = 0.597047 9.79498e-12 Force max component initial, final = 0.542643 8.55543e-12 Final line search alpha, max atom move = 1 8.55543e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5363 | 0.5363 | 0.5363 | 0.0 | 78.64 Neigh | 0.050251 | 0.050251 | 0.050251 | 0.0 | 7.37 Comm | 0.022039 | 0.022039 | 0.022039 | 0.0 | 3.23 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.14 Other | | 0.07227 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522710 -389.26054 -389.26054 231.97837 87.386393 57.639599 550.90913 -389.26054 0 522800 -389.26454 -389.26454 -1.849044 -2.5019747 1.2187084 -4.2638658 -389.26454 0 522900 -389.26456 -389.26456 -1.3319574 -1.7088341 -1.1466653 -1.1403728 -389.26456 0 523000 -389.26456 -389.26456 -0.17250317 -0.1227225 -0.21484634 -0.17994066 -389.26456 0 523100 -389.26456 -389.26456 -0.013836124 -0.032664584 -0.073910547 0.065066758 -389.26456 0 523200 -389.26456 -389.26456 -0.018650489 -0.00064776739 -0.033310595 -0.021993103 -389.26456 0 523300 -389.26456 -389.26456 -0.0019490708 -0.0035516466 -0.0028421598 0.00054659409 -389.26456 0 523400 -389.26456 -389.26456 -2.0066131e-06 -2.0603422e-05 1.3680193e-05 9.0339059e-07 -389.26456 0 523500 -389.26456 -389.26456 3.4575021e-06 2.2549857e-06 2.2924157e-06 5.8251048e-06 -389.26456 0 523600 -389.26456 -389.26456 2.3194829e-09 2.5329248e-09 2.8592497e-09 1.566274e-09 -389.26456 0 523675 -389.26456 -389.26456 -7.7553013e-10 -2.7922698e-09 6.1993146e-10 -1.5425209e-10 -389.26456 0 Loop time of 0.668641 on 1 procs for 965 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260536285 -389.264560116 -389.264560116 Force two-norm initial, final = 0.705845 5.34123e-12 Force max component initial, final = 0.653687 3.31454e-12 Final line search alpha, max atom move = 1 3.31454e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54951 | 0.54951 | 0.54951 | 0.0 | 82.18 Neigh | 0.019643 | 0.019643 | 0.019643 | 0.0 | 2.94 Comm | 0.023521 | 0.023521 | 0.023521 | 0.0 | 3.52 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.13 Other | | 0.07497 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523675 -389.17329 -389.17329 265.03286 86.311867 80.100448 628.68625 -389.17329 0 523700 -389.17772 -389.17772 8.1164585 10.799296 6.0628094 7.4872696 -389.17772 0 523800 -389.17809 -389.17809 -4.5500693 -5.7274512 -7.1300364 -0.79272022 -389.17809 0 523900 -389.17809 -389.17809 -1.3210286 -2.4215856 -1.229671 -0.31182914 -389.17809 0 524000 -389.1781 -389.1781 -1.0496782 -0.41342556 -0.79037654 -1.9452324 -389.1781 0 524100 -389.1781 -389.1781 -0.56279143 -0.43266622 -0.58641264 -0.66929542 -389.1781 0 524200 -389.1781 -389.1781 -0.00650212 -0.032777093 0.0047467384 0.0085239948 -389.1781 0 524300 -389.1781 -389.1781 -0.0046093479 -0.0038718308 -0.0054331711 -0.004523042 -389.1781 0 524400 -389.1781 -389.1781 -0.00088051449 -0.0015888271 0.00046761185 -0.0015203282 -389.1781 0 524500 -389.1781 -389.1781 1.0345082e-06 8.8490549e-07 1.2604175e-06 9.5820151e-07 -389.1781 0 524525 -389.1781 -389.1781 5.4580121e-09 1.2270251e-08 -5.3402594e-08 5.7506379e-08 -389.1781 0 Loop time of 0.546807 on 1 procs for 850 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173292978 -389.178100879 -389.178100879 Force two-norm initial, final = 0.800226 5.74378e-10 Force max component initial, final = 0.746191 1.47385e-10 Final line search alpha, max atom move = 1 1.47385e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44621 | 0.44621 | 0.44621 | 0.0 | 81.60 Neigh | 0.027049 | 0.027049 | 0.027049 | 0.0 | 4.95 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 3.37 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.14 Other | | 0.05419 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524525 -389.08201 -389.08201 301.00961 111.27749 115.96276 675.78857 -389.08201 0 524600 -389.0872 -389.0872 -10.826729 -10.861508 -0.1577483 -21.46093 -389.0872 0 524700 -389.08731 -389.08731 -1.2241991 3.5329567 -5.0694792 -2.1360747 -389.08731 0 524800 -389.08731 -389.08731 0.019965565 0.19183402 0.32068939 -0.45262671 -389.08731 0 524900 -389.08731 -389.08731 0.08395605 0.078804874 0.090457709 0.082605567 -389.08731 0 525000 -389.08731 -389.08731 -0.0033180281 -0.0020461499 -0.0051970338 -0.0027109005 -389.08731 0 525100 -389.08731 -389.08731 -2.386595e-05 0.00010620328 0.00015112122 -0.00032892235 -389.08731 0 525200 -389.08731 -389.08731 1.4306788e-06 -8.6419975e-06 6.4489566e-06 6.4850773e-06 -389.08731 0 525300 -389.08731 -389.08731 3.0417702e-09 2.8435885e-10 -1.4445692e-09 1.0285521e-08 -389.08731 0 525332 -389.08731 -389.08731 -6.9889299e-09 -1.6340067e-08 -1.8565317e-08 1.3938594e-08 -389.08731 0 Loop time of 0.5112 on 1 procs for 807 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082006311 -389.087307931 -389.087307931 Force two-norm initial, final = 0.863728 3.4534e-11 Force max component initial, final = 0.802379 2.20535e-11 Final line search alpha, max atom move = 1 2.20535e-11 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4074 | 0.4074 | 0.4074 | 0.0 | 79.69 Neigh | 0.036197 | 0.036197 | 0.036197 | 0.0 | 7.08 Comm | 0.017677 | 0.017677 | 0.017677 | 0.0 | 3.46 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.04 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.13 Other | | 0.04907 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525332 -388.99539 -388.99539 319.70359 140.13193 138.80214 680.1767 -388.99539 0 525400 -389.00062 -389.00062 -30.264367 27.966969 -38.42697 -80.333098 -389.00062 0 525500 -389.00069 -389.00069 2.1147682 1.6923333 4.9595372 -0.30756575 -389.00069 0 525600 -389.0007 -389.0007 1.0349576 2.1427618 0.65945388 0.30265706 -389.0007 0 525700 -389.0007 -389.0007 -0.02010781 -0.44806973 0.016183211 0.37156309 -389.0007 0 525795 -389.0007 -389.0007 0.043742892 0.043637518 0.042686403 0.044904755 -389.0007 0 Loop time of 0.297715 on 1 procs for 463 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995392918 -389.000699145 -389.000699145 Force two-norm initial, final = 0.876046 0.000107063 Force max component initial, final = 0.807942 5.33356e-05 Final line search alpha, max atom move = 1 5.33356e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23422 | 0.23422 | 0.23422 | 0.0 | 78.67 Neigh | 0.024877 | 0.024877 | 0.024877 | 0.0 | 8.36 Comm | 0.010401 | 0.010401 | 0.010401 | 0.0 | 3.49 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.12 Other | | 0.02778 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525795 -388.92028 -388.92028 308.95975 144.45231 136.44121 645.98574 -388.92028 0 525800 -388.92341 -388.92341 21.167176 -6.9313435 -6.0584369 76.491309 -388.92341 0 525900 -388.92512 -388.92512 2.6802489 3.0556643 2.9817328 2.0033498 -388.92512 0 526000 -388.92513 -388.92513 0.26896568 1.0129256 1.8484665 -2.054495 -388.92513 0 526100 -388.92513 -388.92513 -0.03737096 0.82459569 -0.52493734 -0.41177123 -388.92513 0 526200 -388.92513 -388.92513 0.023765195 0.031850242 0.02057431 0.018871035 -388.92513 0 526300 -388.92513 -388.92513 -0.00082111474 -0.00042453187 -0.00089685362 -0.0011419587 -388.92513 0 526400 -388.92513 -388.92513 1.9165842e-06 6.9571095e-07 4.7841092e-07 4.5756307e-06 -388.92513 0 526454 -388.92513 -388.92513 9.3203064e-07 -1.4651037e-05 6.4753156e-06 1.0971813e-05 -388.92513 0 Loop time of 0.41113 on 1 procs for 659 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.920276598 -388.925127037 -388.925127037 Force two-norm initial, final = 0.833119 2.32619e-08 Force max component initial, final = 0.767718 1.74207e-08 Final line search alpha, max atom move = 1 1.74207e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33398 | 0.33398 | 0.33398 | 0.0 | 81.23 Neigh | 0.023504 | 0.023504 | 0.023504 | 0.0 | 5.72 Comm | 0.013719 | 0.013719 | 0.013719 | 0.0 | 3.34 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.14 Other | | 0.03926 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526454 -388.86043 -388.86043 264.40229 137.9478 103.13261 552.12645 -388.86043 0 526500 -388.86387 -388.86387 -23.601507 -17.845232 -27.289711 -25.669578 -388.86387 0 526600 -388.8641 -388.8641 5.651561 0.088433835 8.2356586 8.6305906 -388.8641 0 526700 -388.86411 -388.86411 1.8888209 3.7735035 2.5461868 -0.65322752 -388.86411 0 526800 -388.86411 -388.86411 1.1593868 2.8463807 0.62731964 0.0044601915 -388.86411 0 526900 -388.86411 -388.86411 0.094038013 0.11737069 0.084446425 0.080296924 -388.86411 0 527000 -388.86411 -388.86411 0.0052156437 0.0071893828 0.0054773337 0.0029802145 -388.86411 0 527100 -388.86411 -388.86411 6.42456e-06 1.0850524e-05 1.604797e-06 6.8183593e-06 -388.86411 0 527200 -388.86411 -388.86411 -2.881932e-08 4.923174e-07 -5.8807979e-07 9.3044224e-09 -388.86411 0 527287 -388.86411 -388.86411 -1.4003412e-09 -2.0995399e-09 -1.4236866e-09 -6.7779711e-10 -388.86411 0 Loop time of 0.550562 on 1 procs for 833 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860433754 -388.864109311 -388.864109311 Force two-norm initial, final = 0.71218 4.86141e-12 Force max component initial, final = 0.656517 2.4975e-12 Final line search alpha, max atom move = 1 2.4975e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4456 | 0.4456 | 0.4456 | 0.0 | 80.94 Neigh | 0.025015 | 0.025015 | 0.025015 | 0.0 | 4.54 Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 3.11 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.12 Other | | 0.062 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527287 -388.81601 -388.81601 201.47095 114.0681 61.929039 428.41572 -388.81601 0 527300 -388.81781 -388.81781 127.47321 192.02078 179.96085 10.438013 -388.81781 0 527400 -388.8183 -388.8183 1.112013 1.0152549 1.1925778 1.1282062 -388.8183 0 527500 -388.8183 -388.8183 0.10095645 -0.040835595 0.097449055 0.24625588 -388.8183 0 527600 -388.8183 -388.8183 0.22810216 0.36669875 0.081088709 0.23651903 -388.8183 0 527700 -388.8183 -388.8183 -0.000154771 -0.0029230977 0.00231564 0.00014314477 -388.8183 0 527800 -388.8183 -388.8183 -3.4349899e-05 8.2305783e-06 9.5516216e-06 -0.0001208319 -388.8183 0 527900 -388.8183 -388.8183 -1.5789847e-07 1.2189815e-07 -4.3676056e-07 -1.58833e-07 -388.8183 0 528000 -388.8183 -388.8183 -2.0235691e-08 -2.3684178e-08 -1.3724211e-08 -2.3298685e-08 -388.8183 0 528100 -388.8183 -388.8183 -2.9937372e-09 -2.2254394e-10 -4.2890201e-09 -4.4696475e-09 -388.8183 0 528128 -388.8183 -388.8183 -2.0061669e-09 -3.582167e-09 -9.9345973e-10 -1.4428739e-09 -388.8183 0 Loop time of 0.541389 on 1 procs for 841 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.816006585 -388.818298843 -388.818298843 Force two-norm initial, final = 0.550844 6.02637e-12 Force max component initial, final = 0.509656 4.26269e-12 Final line search alpha, max atom move = 1 4.26269e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44864 | 0.44864 | 0.44864 | 0.0 | 82.87 Neigh | 0.017356 | 0.017356 | 0.017356 | 0.0 | 3.21 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 3.37 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.14 Other | | 0.05623 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528128 -388.78573 -388.78573 158.11629 127.29531 26.525592 320.52795 -388.78573 0 528200 -388.78702 -388.78702 0.49164716 1.0716819 1.130051 -0.72679139 -388.78702 0 528300 -388.78706 -388.78706 0.19615469 0.21373558 0.17172579 0.20300271 -388.78706 0 528400 -388.78706 -388.78706 0.38046964 0.75724682 0.40901841 -0.024856323 -388.78706 0 528500 -388.78706 -388.78706 0.0015346846 0.020200559 -0.0038456915 -0.011750814 -388.78706 0 528600 -388.78706 -388.78706 -0.013570603 -0.067483524 -0.017754602 0.044526316 -388.78706 0 528700 -388.78706 -388.78706 -0.0047117667 -0.0039791298 -0.0061850706 -0.0039710996 -388.78706 0 528800 -388.78706 -388.78706 -0.0010831076 -0.0010998532 -0.0010959109 -0.0010535588 -388.78706 0 528855 -388.78706 -388.78706 -1.1590382e-05 -7.4073463e-05 -6.5550212e-05 0.00010485253 -388.78706 0 Loop time of 0.476053 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.785725494 -388.787060899 -388.787060899 Force two-norm initial, final = 0.424175 1.64225e-06 Force max component initial, final = 0.381452 3.86378e-07 Final line search alpha, max atom move = 1 3.86378e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39088 | 0.39088 | 0.39088 | 0.0 | 82.11 Neigh | 0.019321 | 0.019321 | 0.019321 | 0.0 | 4.06 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 3.37 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.14 Other | | 0.04903 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528855 -388.76911 -388.76911 111.88747 110.98097 3.4056482 221.27579 -388.76911 0 528900 -388.76971 -388.76971 -5.9754038 -13.205592 -9.1206691 4.4000494 -388.76971 0 529000 -388.76973 -388.76973 -0.91004388 2.8516013 -3.8779366 -1.7037963 -388.76973 0 529100 -388.76974 -388.76974 -0.17182999 1.1050227 1.9143397 -3.5348524 -388.76974 0 529200 -388.76974 -388.76974 1.2480929 0.44117234 2.6640087 0.63909758 -388.76974 0 529300 -388.76974 -388.76974 -0.010366064 0.0065802603 -0.012369254 -0.025309199 -388.76974 0 529400 -388.76974 -388.76974 -0.0041016346 0.007533416 0.0014904698 -0.02132879 -388.76974 0 529500 -388.76974 -388.76974 -0.0016767155 0.0045352113 -0.00025304772 -0.0093123101 -388.76974 0 529600 -388.76974 -388.76974 -3.2475294e-07 -1.2438441e-05 6.0537771e-06 5.4104048e-06 -388.76974 0 529601 -388.76974 -388.76974 0.00014593967 0.00052846572 0.00069025384 -0.00078090056 -388.76974 0 Loop time of 0.506526 on 1 procs for 746 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.769110924 -388.769739807 -388.769739807 Force two-norm initial, final = 0.301639 1.39453e-06 Force max component initial, final = 0.263415 9.2959e-07 Final line search alpha, max atom move = 1 9.2959e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41529 | 0.41529 | 0.41529 | 0.0 | 81.99 Neigh | 0.021261 | 0.021261 | 0.021261 | 0.0 | 4.20 Comm | 0.017077 | 0.017077 | 0.017077 | 0.0 | 3.37 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.15 Other | | 0.05201 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529601 -388.76547 -388.76547 58.705662 62.15563 -2.5252201 116.48658 -388.76547 0 529700 -388.7656 -388.7656 -0.13070257 0.085233162 -0.30067341 -0.17666746 -388.7656 0 529800 -388.7656 -388.7656 0.023199819 0.071239973 -0.14239243 0.14075192 -388.7656 0 529900 -388.7656 -388.7656 0.022333951 -0.027817347 0.090429199 0.00439 -388.7656 0 530000 -388.7656 -388.7656 -0.00048777941 -0.0017370441 9.1880177e-05 0.00018182573 -388.7656 0 530100 -388.7656 -388.7656 -3.7907908e-05 -4.2183464e-05 -4.1362672e-05 -3.0177587e-05 -388.7656 0 530200 -388.7656 -388.7656 9.9566128e-08 1.2207009e-06 -1.1390636e-06 2.1706101e-07 -388.7656 0 530300 -388.7656 -388.7656 -9.2835222e-09 -9.4294925e-09 -1.2539537e-08 -5.8815373e-09 -388.7656 0 530315 -388.7656 -388.7656 5.9022556e-11 -7.7282485e-10 -1.3938166e-09 2.3437092e-09 -388.7656 0 Loop time of 0.448289 on 1 procs for 714 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.765466039 -388.765598827 -388.765598827 Force two-norm initial, final = 0.158982 4.27117e-12 Force max component initial, final = 0.138702 2.79061e-12 Final line search alpha, max atom move = 1 2.79061e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3784 | 0.3784 | 0.3784 | 0.0 | 84.41 Neigh | 0.0069468 | 0.0069468 | 0.0069468 | 0.0 | 1.55 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 3.30 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.14 Other | | 0.0474 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 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 : 530315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530315 -388.77371 -388.77371 -50.245278 -83.858036 -15.328258 -51.54954 -388.77371 0 530400 -388.77382 -388.77382 0.48721756 0.37018495 -0.033379755 1.1248475 -388.77382 0 530476 -388.77382 -388.77382 -0.059102619 -0.051895866 -0.094698759 -0.030713233 -388.77382 0 Loop time of 0.100835 on 1 procs for 161 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.773712475 -388.773818942 -388.773818942 Force two-norm initial, final = 0.123068 0.000134584 Force max component initial, final = 0.0998623 0.000112757 Final line search alpha, max atom move = 1 0.000112757 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084315 | 0.084315 | 0.084315 | 0.0 | 83.62 Neigh | 0.0026288 | 0.0026288 | 0.0026288 | 0.0 | 2.61 Comm | 0.0033376 | 0.0033376 | 0.0033376 | 0.0 | 3.31 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.15 Other | | 0.01039 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530476 -388.79411 -388.79411 -84.749701 -102.52752 -23.503392 -128.21819 -388.79411 0 530500 -388.79454 -388.79454 -4.5368746 -1.8313454 -5.6413233 -6.1379549 -388.79454 0 530600 -388.79456 -388.79456 0.27738343 0.019316754 0.56353753 0.24929602 -388.79456 0 530700 -388.79456 -388.79456 -0.06432791 -0.10574882 -0.055354901 -0.031880005 -388.79456 0 530800 -388.79456 -388.79456 -9.2435744e-05 -1.8124963e-05 -5.1663956e-05 -0.00020751831 -388.79456 0 530900 -388.79456 -388.79456 -7.389111e-07 -6.0562908e-07 -6.8519108e-07 -9.2591315e-07 -388.79456 0 531000 -388.79456 -388.79456 1.8937934e-09 3.7358595e-09 8.5831216e-09 -6.637601e-09 -388.79456 0 531031 -388.79456 -388.79456 7.9498394e-10 1.4095921e-09 9.8988988e-10 -1.4530119e-11 -388.79456 0 Loop time of 0.343917 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.794113893 -388.794561169 -388.794561169 Force two-norm initial, final = 0.208034 2.74123e-12 Force max component initial, final = 0.152674 1.67838e-12 Final line search alpha, max atom move = 1 1.67838e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28827 | 0.28827 | 0.28827 | 0.0 | 83.82 Neigh | 0.0077605 | 0.0077605 | 0.0077605 | 0.0 | 2.26 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 3.32 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.14 Other | | 0.03589 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 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 : 531031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531031 -388.82716 -388.82716 -124.23801 -120.57885 -45.446038 -206.68914 -388.82716 0 531100 -388.82816 -388.82816 -6.8508057 0.60942335 11.489026 -32.650867 -388.82816 0 531200 -388.82817 -388.82817 -2.1142402 -0.88156184 -1.2489832 -4.2121755 -388.82817 0 531300 -388.82817 -388.82817 -1.014541 -0.86503272 -1.8840111 -0.29457928 -388.82817 0 531400 -388.82817 -388.82817 -0.8739888 -0.63264858 -0.99301689 -0.99630091 -388.82817 0 531500 -388.82817 -388.82817 -0.0041852533 0.0079987375 -0.038103643 0.017549146 -388.82817 0 531600 -388.82817 -388.82817 0.00035501941 0.00027476178 0.00033646089 0.00045383557 -388.82817 0 531700 -388.82817 -388.82817 -1.4090878e-06 -4.219503e-06 6.4033425e-06 -6.4111029e-06 -388.82817 0 531725 -388.82817 -388.82817 -5.0957512e-06 6.7001873e-06 -7.2661753e-06 -1.4721265e-05 -388.82817 0 Loop time of 0.428385 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.827156765 -388.828167286 -388.828167286 Force two-norm initial, final = 0.305911 2.123e-08 Force max component initial, final = 0.246071 1.75255e-08 Final line search alpha, max atom move = 1 1.75255e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35774 | 0.35774 | 0.35774 | 0.0 | 83.51 Neigh | 0.012113 | 0.012113 | 0.012113 | 0.0 | 2.83 Comm | 0.014208 | 0.014208 | 0.014208 | 0.0 | 3.32 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.03 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.13 Other | | 0.04365 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14639 ave 14639 max 14639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14639 Ave neighs/atom = 126.198 Neighbor list builds = 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 : 531725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531725 -388.87279 -388.87279 -160.32038 -123.76859 -65.898143 -291.29441 -388.87279 0 531800 -388.87455 -388.87455 0.22908839 2.7208791 -4.6068655 2.5732515 -388.87455 0 531900 -388.87457 -388.87457 -0.71143791 -0.016320082 -0.46964104 -1.6483526 -388.87457 0 532000 -388.87457 -388.87457 -0.66899478 0.31634571 -1.1071735 -1.2161566 -388.87457 0 532100 -388.87457 -388.87457 -0.012416826 -0.023558436 -0.01928329 0.0055912462 -388.87457 0 532200 -388.87457 -388.87457 -0.00063576779 -0.0031017067 0.0048553717 -0.0036609683 -388.87457 0 532249 -388.87457 -388.87457 0.0016501725 0.012243106 -0.00035138781 -0.0069412002 -388.87457 0 Loop time of 0.337426 on 1 procs for 524 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872787336 -388.874572086 -388.874572086 Force two-norm initial, final = 0.405782 1.68309e-05 Force max component initial, final = 0.346713 1.45693e-05 Final line search alpha, max atom move = 1 1.45693e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27275 | 0.27275 | 0.27275 | 0.0 | 80.83 Neigh | 0.018751 | 0.018751 | 0.018751 | 0.0 | 5.56 Comm | 0.01158 | 0.01158 | 0.01158 | 0.0 | 3.43 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.14 Other | | 0.03379 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532249 -388.93101 -388.93101 -210.51175 -153.85155 -89.662591 -388.02112 -388.93101 0 532300 -388.93375 -388.93375 0.45175277 -1.9147474 1.8874084 1.3825973 -388.93375 0 532400 -388.93382 -388.93382 -2.0711279 -1.9153394 -2.1935668 -2.1044775 -388.93382 0 532500 -388.93382 -388.93382 -1.3518404 -1.3380137 -1.656294 -1.0612136 -388.93382 0 532600 -388.93382 -388.93382 -0.72725551 -0.89754847 -0.41917633 -0.86504173 -388.93382 0 532700 -388.93382 -388.93382 0.31281732 0.47163682 0.44347584 0.023339309 -388.93382 0 532800 -388.93382 -388.93382 0.0067065092 -0.017014487 0.0062254879 0.030908526 -388.93382 0 532900 -388.93382 -388.93382 -0.010952289 -0.014864814 -0.011378194 -0.0066138577 -388.93382 0 533000 -388.93382 -388.93382 2.9633575e-05 0.00037189938 -0.00025717747 -2.5821183e-05 -388.93382 0 533100 -388.93382 -388.93382 1.3076273e-07 -5.5718505e-06 -8.0646588e-06 1.4028798e-05 -388.93382 0 533190 -388.93382 -388.93382 2.19757e-08 3.3876652e-08 2.4041456e-08 8.0089922e-09 -388.93382 0 Loop time of 0.581331 on 1 procs for 941 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.93100609 -388.933820268 -388.933820268 Force two-norm initial, final = 0.533396 5.04246e-11 Force max component initial, final = 0.461698 4.02973e-11 Final line search alpha, max atom move = 1 4.02973e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48443 | 0.48443 | 0.48443 | 0.0 | 83.33 Neigh | 0.016485 | 0.016485 | 0.016485 | 0.0 | 2.84 Comm | 0.019549 | 0.019549 | 0.019549 | 0.0 | 3.36 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.14 Other | | 0.0599 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 533190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533190 -389.00054 -389.00054 -257.44536 -178.02971 -108.83259 -485.47377 -389.00054 0 533200 -389.00362 -389.00362 -72.043899 -86.11084 -111.62096 -18.399899 -389.00362 0 533300 -389.00445 -389.00445 31.978441 22.180185 46.166033 27.589106 -389.00445 0 533400 -389.00446 -389.00446 -0.042163039 -1.8173051 2.1141417 -0.42332572 -389.00446 0 533500 -389.00446 -389.00446 -0.093642501 0.035651477 0.65737319 -0.97395217 -389.00446 0 533600 -389.00446 -389.00446 -0.027949073 -0.010250391 -0.026775288 -0.046821542 -389.00446 0 533700 -389.00446 -389.00446 1.4351883e-07 -0.0003762791 -2.7997968e-05 0.00040470762 -389.00446 0 533721 -389.00446 -389.00446 3.4535496e-05 1.0683127e-05 2.2742452e-05 7.0180907e-05 -389.00446 0 Loop time of 0.363776 on 1 procs for 531 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000541319 -389.00445916 -389.00445916 Force two-norm initial, final = 0.656584 2.96895e-07 Force max component initial, final = 0.57743 8.40267e-08 Final line search alpha, max atom move = 1 8.40267e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28158 | 0.28158 | 0.28158 | 0.0 | 77.41 Neigh | 0.033684 | 0.033684 | 0.033684 | 0.0 | 9.26 Comm | 0.013072 | 0.013072 | 0.013072 | 0.0 | 3.59 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.13 Other | | 0.03488 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 101 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533721 -389.07961 -389.07961 -290.21674 -188.47522 -100.51382 -581.66118 -389.07961 0 533800 -389.08444 -389.08444 -15.576717 -11.169554 -12.314144 -23.246454 -389.08444 0 533900 -389.08448 -389.08448 -2.2379419 -3.8948415 -1.1240592 -1.694925 -389.08448 0 534000 -389.08448 -389.08448 -2.5382261 -3.3519686 -3.8657915 -0.39691803 -389.08448 0 534100 -389.08449 -389.08449 0.55954698 2.6519806 -0.53735653 -0.43598314 -389.08449 0 534200 -389.08449 -389.08449 -0.040721694 -0.14394246 0.061218052 -0.039440673 -389.08449 0 534300 -389.08449 -389.08449 -0.020569683 -0.018827598 -0.02501228 -0.017869171 -389.08449 0 534400 -389.08449 -389.08449 -0.013621341 -0.022622821 -0.020768881 0.0025276801 -389.08449 0 534455 -389.08449 -389.08449 1.453673e-05 0.00075678052 -0.0010161712 0.00030300084 -389.08449 0 Loop time of 0.489317 on 1 procs for 734 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07961195 -389.084486925 -389.084486925 Force two-norm initial, final = 0.766151 2.3206e-06 Force max component initial, final = 0.691512 1.20735e-06 Final line search alpha, max atom move = 1 1.20735e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39179 | 0.39179 | 0.39179 | 0.0 | 80.07 Neigh | 0.031059 | 0.031059 | 0.031059 | 0.0 | 6.35 Comm | 0.016911 | 0.016911 | 0.016911 | 0.0 | 3.46 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.14 Other | | 0.04879 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 91 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534455 -389.16353 -389.16353 -278.95089 -146.93812 -74.785324 -615.12921 -389.16353 0 534500 -389.16847 -389.16847 4.8913114 7.8729404 10.558621 -3.7576271 -389.16847 0 534600 -389.16868 -389.16868 -0.28239667 0.90046465 -1.9329247 0.18527006 -389.16868 0 534700 -389.16869 -389.16869 -0.031532359 -0.0021562357 -0.015300604 -0.077140238 -389.16869 0 534800 -389.16869 -389.16869 -0.012397648 -0.012281981 0.055668826 -0.08057979 -389.16869 0 534900 -389.16869 -389.16869 7.6202518e-07 1.2876695e-05 1.3643033e-05 -2.4233653e-05 -389.16869 0 535000 -389.16869 -389.16869 1.0409937e-05 8.6227741e-06 1.1378758e-05 1.1228278e-05 -389.16869 0 535100 -389.16869 -389.16869 2.6774514e-08 -8.0406479e-09 5.3107309e-08 3.5256881e-08 -389.16869 0 535133 -389.16869 -389.16869 -2.269638e-08 -1.3698954e-08 -2.1879077e-08 -3.251111e-08 -389.16869 0 Loop time of 0.455382 on 1 procs for 678 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163528831 -389.168689907 -389.168689907 Force two-norm initial, final = 0.787339 5.02488e-11 Force max component initial, final = 0.730931 3.86378e-11 Final line search alpha, max atom move = 1 3.86378e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35982 | 0.35982 | 0.35982 | 0.0 | 79.01 Neigh | 0.032355 | 0.032355 | 0.032355 | 0.0 | 7.10 Comm | 0.016619 | 0.016619 | 0.016619 | 0.0 | 3.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.14 Other | | 0.04584 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535133 -389.24552 -389.24552 -266.57243 -119.85938 -55.548464 -624.30944 -389.24552 0 535200 -389.25045 -389.25045 3.8372178 -2.5573221 9.9213218 4.1476536 -389.25045 0 535300 -389.2506 -389.2506 -1.3060541 1.872964 -3.4706411 -2.3204853 -389.2506 0 535400 -389.2506 -389.2506 -0.74760238 -1.191364 -0.21770156 -0.83374157 -389.2506 0 535500 -389.2506 -389.2506 0.95184433 0.38925658 1.386822 1.0794544 -389.2506 0 535600 -389.2506 -389.2506 -0.022021186 -0.0067437164 -0.01840802 -0.04091182 -389.2506 0 535700 -389.2506 -389.2506 0.00063645811 0.00074592012 0.0019009505 -0.00073749631 -389.2506 0 535800 -389.2506 -389.2506 7.6927367e-05 7.4888928e-05 5.4652071e-05 0.0001012411 -389.2506 0 535900 -389.2506 -389.2506 -3.7126927e-08 -3.3735042e-07 4.9740496e-07 -2.7143531e-07 -389.2506 0 535979 -389.2506 -389.2506 -8.6164789e-10 -1.2768096e-09 2.4046001e-11 -1.33218e-09 -389.2506 0 Loop time of 0.539761 on 1 procs for 846 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245517123 -389.250601029 -389.250601029 Force two-norm initial, final = 0.787618 5.60423e-12 Force max component initial, final = 0.741487 1.58259e-12 Final line search alpha, max atom move = 1 1.58259e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43405 | 0.43405 | 0.43405 | 0.0 | 80.42 Neigh | 0.031229 | 0.031229 | 0.031229 | 0.0 | 5.79 Comm | 0.01913 | 0.01913 | 0.01913 | 0.0 | 3.54 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.14 Other | | 0.05446 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 102 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535979 -389.31804 -389.31804 -244.97152 -118.43786 -40.982584 -575.49412 -389.31804 0 536000 -389.3217 -389.3217 -72.221107 -95.903623 -104.51829 -16.241409 -389.3217 0 536100 -389.32227 -389.32227 0.21475076 0.40560659 0.2803847 -0.041739031 -389.32227 0 536200 -389.32227 -389.32227 -0.044305131 0.72420513 -0.22104919 -0.63607133 -389.32227 0 536300 -389.32227 -389.32227 0.0091201031 -0.10906443 -0.0064605501 0.14288529 -389.32227 0 536400 -389.32227 -389.32227 -0.0036156859 -0.0037960272 -0.0034501497 -0.0036008808 -389.32227 0 536500 -389.32227 -389.32227 -3.7051275e-06 -3.8163769e-06 -3.5825577e-06 -3.716448e-06 -389.32227 0 536600 -389.32227 -389.32227 6.2171779e-09 5.1004456e-09 -1.4426959e-08 2.7978047e-08 -389.32227 0 536700 -389.32227 -389.32227 5.1132844e-10 -8.8450971e-10 1.4134146e-09 1.0050804e-09 -389.32227 0 536705 -389.32227 -389.32227 -2.7192513e-09 -1.0707656e-09 -6.5438019e-09 -5.4318652e-10 -389.32227 0 Loop time of 0.469493 on 1 procs for 726 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318041911 -389.322273562 -389.322273562 Force two-norm initial, final = 0.727061 8.20203e-12 Force max component initial, final = 0.683207 7.76476e-12 Final line search alpha, max atom move = 1 7.76476e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36964 | 0.36964 | 0.36964 | 0.0 | 78.73 Neigh | 0.035474 | 0.035474 | 0.035474 | 0.0 | 7.56 Comm | 0.016836 | 0.016836 | 0.016836 | 0.0 | 3.59 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.14 Other | | 0.04677 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 114 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536705 -389.37149 -389.37149 -221.13478 -128.04163 -25.092565 -510.27013 -389.37149 0 536800 -389.37448 -389.37448 -1.0317563 0.12443173 -4.3626385 1.1429378 -389.37448 0 536900 -389.37452 -389.37452 0.034006766 -0.35998968 0.20232027 0.2596897 -389.37452 0 537000 -389.37452 -389.37452 0.012586431 0.28655624 0.059018391 -0.30781534 -389.37452 0 537100 -389.37452 -389.37452 -1.2082132e-05 -0.00035105607 0.0016923763 -0.0013775666 -389.37452 0 537200 -389.37452 -389.37452 7.4307021e-09 -4.2620197e-08 -3.1576617e-08 9.648892e-08 -389.37452 0 537300 -389.37452 -389.37452 5.8217276e-10 1.0911747e-09 -6.9567814e-11 7.2491136e-10 -389.37452 0 537346 -389.37452 -389.37452 -6.3044457e-09 5.7771539e-09 -1.5650079e-08 -9.0404117e-09 -389.37452 0 Loop time of 0.419454 on 1 procs for 641 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371487391 -389.374521307 -389.374521307 Force two-norm initial, final = 0.647053 2.2899e-11 Force max component initial, final = 0.605547 1.85642e-11 Final line search alpha, max atom move = 1 1.85642e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3394 | 0.3394 | 0.3394 | 0.0 | 80.92 Neigh | 0.022333 | 0.022333 | 0.022333 | 0.0 | 5.32 Comm | 0.014483 | 0.014483 | 0.014483 | 0.0 | 3.45 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.14 Other | | 0.04254 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 75 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537346 -389.3933 -389.3933 -64.253312 -25.672077 13.706837 -180.79469 -389.3933 0 537400 -389.39355 -389.39355 -1.5356965 -0.58261118 -2.6237915 -1.4006868 -389.39355 0 537500 -389.39355 -389.39355 -0.0045866925 -0.2807794 0.065401792 0.20161753 -389.39355 0 537600 -389.39355 -389.39355 0.0020187752 0.0053836449 0.0058781186 -0.0052054379 -389.39355 0 537700 -389.39355 -389.39355 -0.00078019147 -0.00066021824 -0.00054857472 -0.0011317814 -389.39355 0 537800 -389.39355 -389.39355 6.3480957e-07 -5.1723487e-08 1.1391713e-06 8.1698089e-07 -389.39355 0 537900 -389.39355 -389.39355 -9.6790408e-09 -5.6723915e-09 -5.2360595e-09 -1.8128671e-08 -389.39355 0 537977 -389.39355 -389.39355 5.0176501e-09 5.6962866e-09 -2.4017978e-10 9.5968433e-09 -389.39355 0 Loop time of 0.454672 on 1 procs for 631 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393296969 -389.393553888 -389.393553888 Force two-norm initial, final = 0.221711 1.37227e-11 Force max component initial, final = 0.214484 1.13864e-11 Final line search alpha, max atom move = 1 1.13864e-11 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38665 | 0.38665 | 0.38665 | 0.0 | 85.04 Neigh | 0.010395 | 0.010395 | 0.010395 | 0.0 | 2.29 Comm | 0.013658 | 0.013658 | 0.013658 | 0.0 | 3.00 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.13 Other | | 0.04325 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537977 -389.37124 -389.37124 108.78863 83.067124 41.790405 201.50836 -389.37124 0 538000 -389.37192 -389.37192 -9.0661295 12.681185 -15.857061 -24.022513 -389.37192 0 538100 -389.37196 -389.37196 2.1052386 5.5237274 0.36811889 0.42386954 -389.37196 0 538200 -389.37196 -389.37196 1.6435295 0.57755256 3.0725506 1.2804854 -389.37196 0 538300 -389.37196 -389.37196 0.91650143 1.7606387 0.78021944 0.20864612 -389.37196 0 538400 -389.37197 -389.37197 0.65377958 0.19070213 0.054635395 1.7160012 -389.37197 0 538500 -389.37197 -389.37197 0.33267823 0.50440086 -0.094185124 0.58781896 -389.37197 0 538600 -389.37197 -389.37197 0.054290962 0.11248316 0.0099570419 0.040432686 -389.37197 0 538700 -389.37197 -389.37197 -0.0054802285 -0.0051676346 -0.0056908271 -0.0055822236 -389.37197 0 538800 -389.37197 -389.37197 -9.4440227e-05 -7.431982e-05 -0.00010914509 -9.985577e-05 -389.37197 0 538900 -389.37197 -389.37197 -1.0733288e-07 -1.8117212e-08 -1.3938871e-07 -1.6449273e-07 -389.37197 0 539000 -389.37197 -389.37197 -5.2803343e-09 -8.0951551e-09 -2.1076437e-09 -5.6382041e-09 -389.37197 0 539021 -389.37197 -389.37197 -1.1069413e-09 -3.0577897e-09 -1.1684567e-10 -1.4618868e-10 -389.37197 0 Loop time of 0.704857 on 1 procs for 1044 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371238361 -389.371965703 -389.371965703 Force two-norm initial, final = 0.282285 4.82965e-12 Force max component initial, final = 0.239037 3.62784e-12 Final line search alpha, max atom move = 1 3.62784e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59464 | 0.59464 | 0.59464 | 0.0 | 84.36 Neigh | 0.012879 | 0.012879 | 0.012879 | 0.0 | 1.83 Comm | 0.029826 | 0.029826 | 0.029826 | 0.0 | 4.23 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.13 Other | | 0.06642 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 539021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539021 -389.31346 -389.31346 228.86563 138.89648 60.993984 486.70642 -389.31346 0 539100 -389.31679 -389.31679 40.286301 32.909623 7.8233892 80.125891 -389.31679 0 539200 -389.31683 -389.31683 3.713597 1.6999505 2.9550836 6.4857568 -389.31683 0 539300 -389.31683 -389.31683 1.3024083 3.3296572 0.72507317 -0.14750549 -389.31683 0 539400 -389.31684 -389.31684 -3.9019215 -2.9235616 -4.0659395 -4.7162635 -389.31684 0 539500 -389.31684 -389.31684 -0.0057335541 0.040872445 -0.050617023 -0.0074560844 -389.31684 0 539600 -389.31684 -389.31684 -1.7478558e-05 -5.1218969e-05 5.7206283e-05 -5.8422987e-05 -389.31684 0 539700 -389.31684 -389.31684 -1.5001226e-06 -1.5860206e-06 -2.5716237e-06 -3.4272341e-07 -389.31684 0 539800 -389.31684 -389.31684 -8.6921677e-08 -1.5200015e-07 -2.0742083e-07 9.8655949e-08 -389.31684 0 539857 -389.31684 -389.31684 3.3330222e-09 1.7589774e-09 5.7828252e-09 2.4572639e-09 -389.31684 0 Loop time of 0.516006 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313464568 -389.316835943 -389.316835943 Force two-norm initial, final = 0.642283 9.41077e-12 Force max component initial, final = 0.577427 6.86283e-12 Final line search alpha, max atom move = 1 6.86283e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41564 | 0.41564 | 0.41564 | 0.0 | 80.55 Neigh | 0.030581 | 0.030581 | 0.030581 | 0.0 | 5.93 Comm | 0.017923 | 0.017923 | 0.017923 | 0.0 | 3.47 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.13 Other | | 0.05106 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539857 -389.23348 -389.23348 255.22518 118.67309 70.678437 576.32402 -389.23348 0 539900 -389.23797 -389.23797 5.2620632 8.3963057 2.4057022 4.9841816 -389.23797 0 540000 -389.23804 -389.23804 -4.2450716 -0.28758713 -9.6792671 -2.7683605 -389.23804 0 540100 -389.23805 -389.23805 -2.3643875 -2.1699392 -4.9061198 -0.017103384 -389.23805 0 540200 -389.23805 -389.23805 -1.4757267 -2.9704618 -1.4854063 0.028687962 -389.23805 0 540300 -389.23806 -389.23806 0.80703638 1.0151349 -0.0090924718 1.4150667 -389.23806 0 540400 -389.23806 -389.23806 1.3977991 1.8159085 0.42907761 1.9484112 -389.23806 0 540500 -389.23806 -389.23806 0.76419483 0.30899804 0.89599112 1.0875953 -389.23806 0 540600 -389.23806 -389.23806 -0.41540049 -0.65470877 -0.26577728 -0.32571541 -389.23806 0 540700 -389.23806 -389.23806 -0.1000065 -0.32932241 -0.047082519 0.076385421 -389.23806 0 540800 -389.23806 -389.23806 -0.10895008 -0.062525952 -0.078950619 -0.18537368 -389.23806 0 540900 -389.23806 -389.23806 -0.2640515 -0.22277158 -0.32297637 -0.24640655 -389.23806 0 541000 -389.23806 -389.23806 0.0012434552 -0.0015815322 0.022210437 -0.016898539 -389.23806 0 541049 -389.23806 -389.23806 4.5472177e-05 0.00012602261 -0.00069171301 0.00070210693 -389.23806 0 Loop time of 0.699771 on 1 procs for 1192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233484787 -389.238061172 -389.238061172 Force two-norm initial, final = 0.747203 1.38697e-06 Force max component initial, final = 0.683935 8.33092e-07 Final line search alpha, max atom move = 1 8.33092e-07 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57993 | 0.57993 | 0.57993 | 0.0 | 82.87 Neigh | 0.024532 | 0.024532 | 0.024532 | 0.0 | 3.51 Comm | 0.023529 | 0.023529 | 0.023529 | 0.0 | 3.36 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.14 Other | | 0.0706 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541049 -389.13954 -389.13954 288.42348 107.30832 92.585759 665.37637 -389.13954 0 541100 -389.14501 -389.14501 19.304333 34.081308 10.497167 13.334523 -389.14501 0 541200 -389.14522 -389.14522 -0.91244742 2.4146745 -4.2525869 -0.89942985 -389.14522 0 541300 -389.14522 -389.14522 -0.60315655 -1.6370841 0.010906612 -0.18329212 -389.14522 0 541400 -389.14522 -389.14522 -0.19004902 -0.093427622 -0.26870314 -0.20801631 -389.14522 0 541500 -389.14522 -389.14522 -0.00022539872 -0.00081060154 0.002660012 -0.0025256067 -389.14522 0 541600 -389.14522 -389.14522 -0.00010331365 0.00031559428 -0.0017683916 0.0011428564 -389.14522 0 541700 -389.14522 -389.14522 3.8466034e-05 0.00015287167 1.1235544e-05 -4.8709108e-05 -389.14522 0 541800 -389.14522 -389.14522 -6.008882e-08 5.3897856e-07 1.2658502e-06 -1.9850952e-06 -389.14522 0 541900 -389.14522 -389.14522 6.0749959e-09 2.5524491e-09 7.3453649e-09 8.3271736e-09 -389.14522 0 541913 -389.14522 -389.14522 -7.0530028e-09 -7.3661832e-09 -7.2318253e-09 -6.561e-09 -389.14522 0 Loop time of 0.501086 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13954012 -389.145224335 -389.145224335 Force two-norm initial, final = 0.852877 1.9324e-11 Force max component initial, final = 0.789869 8.74909e-12 Final line search alpha, max atom move = 1 8.74909e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41174 | 0.41174 | 0.41174 | 0.0 | 82.17 Neigh | 0.021277 | 0.021277 | 0.021277 | 0.0 | 4.25 Comm | 0.017161 | 0.017161 | 0.017161 | 0.0 | 3.42 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.13 Other | | 0.0501 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541913 -389.04138 -389.04138 330.08997 146.8876 112.25401 731.12829 -389.04138 0 542000 -389.04784 -389.04784 -20.620917 -2.4249693 -38.401598 -21.036185 -389.04784 0 542100 -389.04788 -389.04788 0.32660129 0.23469408 -0.21844375 0.96355353 -389.04788 0 542200 -389.04788 -389.04788 -0.20605865 -0.16324403 -0.22340413 -0.23152779 -389.04788 0 542300 -389.04788 -389.04788 0.35492901 0.2920962 0.40154298 0.37114786 -389.04788 0 542400 -389.04788 -389.04788 -0.024361006 0.13392754 -0.12417739 -0.082833171 -389.04788 0 542500 -389.04788 -389.04788 -0.022897682 -0.084882323 0.0033414364 0.012847841 -389.04788 0 542530 -389.04788 -389.04788 0.00058077416 0.0032750246 -0.0046234595 0.0030907574 -389.04788 0 Loop time of 0.377561 on 1 procs for 617 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041383093 -389.047878046 -389.047878046 Force two-norm initial, final = 0.939313 1.66664e-05 Force max component initial, final = 0.868269 5.49362e-06 Final line search alpha, max atom move = 1 5.49362e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30708 | 0.30708 | 0.30708 | 0.0 | 81.33 Neigh | 0.0196 | 0.0196 | 0.0196 | 0.0 | 5.19 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 3.43 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.14 Other | | 0.03734 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542530 -388.99524 -388.99524 201.08886 47.332178 112.35711 443.57729 -388.99524 0 542600 -388.99729 -388.99729 6.6736994 9.7967587 10.742991 -0.51865106 -388.99729 0 542700 -388.99735 -388.99735 -0.41138096 -0.34012024 -0.41104908 -0.48297357 -388.99735 0 542800 -388.99735 -388.99735 -0.029354698 -0.0098880075 -0.004967307 -0.07320878 -388.99735 0 542900 -388.99735 -388.99735 -0.0079235679 -0.0058152121 0.028656977 -0.046612468 -388.99735 0 543000 -388.99735 -388.99735 -0.0012369493 -0.0011029173 -0.0012054785 -0.0014024522 -388.99735 0 543100 -388.99735 -388.99735 1.3507025e-05 0.00018929241 -9.2866545e-05 -5.5904793e-05 -388.99735 0 543200 -388.99735 -388.99735 5.6338739e-07 -2.8090409e-07 1.473426e-06 4.9764023e-07 -388.99735 0 543300 -388.99735 -388.99735 -1.211592e-09 -1.8323437e-09 -8.6802927e-09 6.8778606e-09 -388.99735 0 543313 -388.99735 -388.99735 -1.1800799e-08 -1.0178219e-08 -1.2883448e-08 -1.234073e-08 -388.99735 0 Loop time of 0.474122 on 1 procs for 783 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995240957 -388.997351706 -388.997351706 Force two-norm initial, final = 0.565227 2.76093e-11 Force max component initial, final = 0.52704 1.5312e-11 Final line search alpha, max atom move = 1 1.5312e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38801 | 0.38801 | 0.38801 | 0.0 | 81.84 Neigh | 0.022022 | 0.022022 | 0.022022 | 0.0 | 4.64 Comm | 0.016089 | 0.016089 | 0.016089 | 0.0 | 3.39 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.14 Other | | 0.04719 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543313 -388.89527 -388.89527 379.25481 226.63726 131.14108 779.98609 -388.89527 0 543400 -388.90269 -388.90269 -14.067964 -18.073512 -12.59095 -11.539429 -388.90269 0 543500 -388.90275 -388.90275 -1.0005073 -0.61682609 -0.88838109 -1.4963146 -388.90275 0 543600 -388.90275 -388.90275 -1.0405906 -0.92456392 0.20113143 -2.3983393 -388.90275 0 543700 -388.90275 -388.90275 0.94918527 1.1509855 0.81568095 0.88088939 -388.90275 0 543800 -388.90275 -388.90275 -0.11732674 -0.23817163 -0.027344143 -0.086464437 -388.90275 0 543900 -388.90275 -388.90275 -0.044478058 -0.039632071 -0.048272227 -0.045529877 -388.90275 0 544000 -388.90275 -388.90275 -0.00130675 -0.0056180222 0.018634744 -0.016936972 -388.90275 0 544021 -388.90275 -388.90275 0.0060237652 -0.0079998847 0.020692644 0.0053785366 -388.90275 0 Loop time of 0.438238 on 1 procs for 708 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.895268077 -388.902751917 -388.902751917 Force two-norm initial, final = 1.01857 2.72387e-05 Force max component initial, final = 0.927052 2.46118e-05 Final line search alpha, max atom move = 1 2.46118e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35366 | 0.35366 | 0.35366 | 0.0 | 80.70 Neigh | 0.02591 | 0.02591 | 0.02591 | 0.0 | 5.91 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 3.45 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.14 Other | | 0.04285 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544021 -388.81287 -388.81287 356.66368 221.93334 121.83852 726.21918 -388.81287 0 544100 -388.81956 -388.81956 8.3673663 -3.5037353 6.6897666 21.916068 -388.81956 0 544200 -388.81962 -388.81962 2.4363789 5.9018024 1.1770212 0.23031315 -388.81962 0 544300 -388.81962 -388.81962 1.7032099 4.2970205 0.030639062 0.78197016 -388.81962 0 544400 -388.81963 -388.81963 0.023003213 -0.11066735 -0.70764882 0.88732581 -388.81963 0 544500 -388.81963 -388.81963 0.15283655 0.014265305 0.16015382 0.28409054 -388.81963 0 544600 -388.81963 -388.81963 0.031152404 0.063787989 -0.0021008834 0.031770106 -388.81963 0 544700 -388.81963 -388.81963 0.014519993 -0.018187063 -0.010038773 0.071785814 -388.81963 0 544800 -388.81963 -388.81963 0.0010863212 0.001299019 0.00068289564 0.0012770489 -388.81963 0 544900 -388.81963 -388.81963 -4.567021e-07 -1.3550185e-06 -2.176055e-06 2.1609672e-06 -388.81963 0 545000 -388.81963 -388.81963 -1.3039986e-08 -1.7554409e-08 -4.3137466e-09 -1.7251803e-08 -388.81963 0 545027 -388.81963 -388.81963 -3.7164207e-09 -5.1752219e-09 -2.1273873e-09 -3.8466529e-09 -388.81963 0 Loop time of 0.61378 on 1 procs for 1006 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.812874001 -388.819627331 -388.819627331 Force two-norm initial, final = 0.9499 9.4544e-12 Force max component initial, final = 0.863691 6.15838e-12 Final line search alpha, max atom move = 1 6.15838e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49527 | 0.49527 | 0.49527 | 0.0 | 80.69 Neigh | 0.037694 | 0.037694 | 0.037694 | 0.0 | 6.14 Comm | 0.021137 | 0.021137 | 0.021137 | 0.0 | 3.44 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.17 Other | | 0.05848 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 119 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545027 -388.74638 -388.74638 329.482 228.40268 109.0784 650.96494 -388.74638 0 545100 -388.752 -388.752 -13.387262 -19.546703 -2.3898491 -18.225233 -388.752 0 545200 -388.75206 -388.75206 -8.7267574 -8.8842038 -6.7270672 -10.569001 -388.75206 0 545300 -388.75209 -388.75209 -4.5110541 -2.9462334 -7.6747455 -2.9121833 -388.75209 0 545400 -388.75212 -388.75212 -9.6020999 -7.0789847 -15.066015 -6.6613001 -388.75212 0 545500 -388.75214 -388.75214 2.4829698 5.1803089 1.4049919 0.86360842 -388.75214 0 545600 -388.75215 -388.75215 0.86752189 1.6096471 1.0442374 -0.051318767 -388.75215 0 545700 -388.75215 -388.75215 0.64587751 0.68049236 0.30325113 0.95388905 -388.75215 0 545800 -388.75215 -388.75215 0.007151269 -0.012604892 0.017776577 0.016282122 -388.75215 0 545900 -388.75215 -388.75215 0.00011054488 -0.00028875172 -0.00044908329 0.0010694696 -388.75215 0 546000 -388.75215 -388.75215 7.0061354e-07 3.973565e-06 -1.2056176e-05 1.0184451e-05 -388.75215 0 546100 -388.75215 -388.75215 1.4327376e-08 1.6839298e-08 -5.0725814e-08 7.6868644e-08 -388.75215 0 546164 -388.75215 -388.75215 3.0313187e-09 1.733096e-09 3.4296994e-09 3.9311609e-09 -388.75215 0 Loop time of 0.743787 on 1 procs for 1137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.746382216 -388.752147308 -388.752147308 Force two-norm initial, final = 0.860937 8.75995e-12 Force max component initial, final = 0.774685 4.67805e-12 Final line search alpha, max atom move = 1 4.67805e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59629 | 0.59629 | 0.59629 | 0.0 | 80.17 Neigh | 0.048483 | 0.048483 | 0.048483 | 0.0 | 6.52 Comm | 0.025763 | 0.025763 | 0.025763 | 0.0 | 3.46 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.13 Other | | 0.07211 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 146 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546164 -388.6965 -388.6965 262.42146 200.94285 70.037177 516.28435 -388.6965 0 546200 -388.70026 -388.70026 -11.950914 3.3531265 -39.781012 0.57514218 -388.70026 0 546300 -388.70052 -388.70052 -2.3798287 -2.2499996 -1.8531564 -3.0363301 -388.70052 0 546400 -388.70052 -388.70052 -1.2301312 -1.5562023 -1.299639 -0.83455234 -388.70052 0 546500 -388.70052 -388.70052 -1.1438237 -0.92701238 -1.2829275 -1.2215311 -388.70052 0 546600 -388.70052 -388.70052 0.054720959 0.01226454 -0.052434464 0.2043328 -388.70052 0 546700 -388.70052 -388.70052 0.07886091 -0.011384024 0.13396688 0.11399988 -388.70052 0 546800 -388.70052 -388.70052 0.0074133228 0.0081356152 0.0098683477 0.0042360057 -388.70052 0 546809 -388.70052 -388.70052 -0.0047723361 -0.010772511 -0.0040174621 0.00047296467 -388.70052 0 Loop time of 0.44989 on 1 procs for 645 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.696502448 -388.700522797 -388.700522797 Force two-norm initial, final = 0.687922 1.57621e-05 Force max component initial, final = 0.614784 1.28327e-05 Final line search alpha, max atom move = 1 1.28327e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36363 | 0.36363 | 0.36363 | 0.0 | 80.83 Neigh | 0.024144 | 0.024144 | 0.024144 | 0.0 | 5.37 Comm | 0.015415 | 0.015415 | 0.015415 | 0.0 | 3.43 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.14 Other | | 0.04592 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546809 -388.66232 -388.66232 211.41692 218.08196 36.324898 379.84389 -388.66232 0 546900 -388.66485 -388.66485 0.029101284 -0.30439995 0.34906345 0.042640351 -388.66485 0 547000 -388.66486 -388.66486 0.32076125 0.34384943 0.3289718 0.28946252 -388.66486 0 547100 -388.66486 -388.66486 0.00083335986 -0.045260447 0.023364258 0.024396269 -388.66486 0 547200 -388.66486 -388.66486 3.4229976e-06 3.6011811e-06 4.2443936e-06 2.4234179e-06 -388.66486 0 547300 -388.66486 -388.66486 -6.5455021e-10 -6.016385e-08 1.4712764e-08 4.3487435e-08 -388.66486 0 547400 -388.66486 -388.66486 -4.2485738e-10 -2.1732305e-09 8.8135941e-09 -7.9149357e-09 -388.66486 0 547419 -388.66486 -388.66486 1.0539306e-09 6.7743669e-09 -1.0945433e-10 -3.5031206e-09 -388.66486 0 Loop time of 0.407988 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.662323923 -388.66486083 -388.66486083 Force two-norm initial, final = 0.540008 1.15124e-11 Force max component initial, final = 0.452553 8.07297e-12 Final line search alpha, max atom move = 1 8.07297e-12 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32912 | 0.32912 | 0.32912 | 0.0 | 80.67 Neigh | 0.021873 | 0.021873 | 0.021873 | 0.0 | 5.36 Comm | 0.014236 | 0.014236 | 0.014236 | 0.0 | 3.49 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.13 Other | | 0.04209 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547419 -388.64348 -388.64348 141.10902 168.07993 9.1948782 246.05227 -388.64348 0 547500 -388.64469 -388.64469 -35.209517 -55.069126 -30.49042 -20.069004 -388.64469 0 547600 -388.6447 -388.6447 0.17696781 0.39408568 -0.31914282 0.45596057 -388.6447 0 547700 -388.6447 -388.6447 0.035771057 -0.01718111 0.16147138 -0.036977097 -388.6447 0 547800 -388.6447 -388.6447 0.12817752 0.12048662 0.13344267 0.13060326 -388.6447 0 547900 -388.6447 -388.6447 -0.0076684434 -0.013524277 0.027188177 -0.03666923 -388.6447 0 547945 -388.6447 -388.6447 0.00077587651 0.00097006333 0.00043663919 0.00092092702 -388.6447 0 Loop time of 0.316399 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643481964 -388.644699461 -388.644699461 Force two-norm initial, final = 0.36496 3.37772e-06 Force max component initial, final = 0.293284 1.15647e-06 Final line search alpha, max atom move = 1 1.15647e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2619 | 0.2619 | 0.2619 | 0.0 | 82.78 Neigh | 0.011242 | 0.011242 | 0.011242 | 0.0 | 3.55 Comm | 0.010572 | 0.010572 | 0.010572 | 0.0 | 3.34 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.14 Other | | 0.03215 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547945 -388.6369 -388.6369 78.439008 108.35743 -4.0012192 130.96082 -388.6369 0 548000 -388.63722 -388.63722 3.2042827 7.6593619 -0.9921187 2.9456048 -388.63722 0 548100 -388.63723 -388.63723 1.8133906 3.0371874 3.0021761 -0.59919154 -388.63723 0 548200 -388.63723 -388.63723 0.80171812 1.5434033 1.2424137 -0.38066264 -388.63723 0 548300 -388.63723 -388.63723 0.074693481 -0.75056556 1.5433253 -0.56867932 -388.63723 0 548400 -388.63723 -388.63723 -0.032196586 -0.020817859 -0.036789639 -0.038982259 -388.63723 0 548500 -388.63723 -388.63723 0.00077197362 0.0005988687 0.00092467251 0.00079237966 -388.63723 0 548600 -388.63723 -388.63723 -1.8241143e-07 -6.9664929e-07 5.6030039e-07 -4.1088539e-07 -388.63723 0 548637 -388.63723 -388.63723 -1.6117859e-07 -2.9815266e-07 4.4957669e-08 -2.3034077e-07 -388.63723 0 Loop time of 0.428788 on 1 procs for 692 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636898245 -388.637233587 -388.637233587 Force two-norm initial, final = 0.20612 1.53613e-09 Force max component initial, final = 0.156153 3.79026e-10 Final line search alpha, max atom move = 1 3.79026e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36623 | 0.36623 | 0.36623 | 0.0 | 85.41 Neigh | 0.0040443 | 0.0040443 | 0.0040443 | 0.0 | 0.94 Comm | 0.013704 | 0.013704 | 0.013704 | 0.0 | 3.20 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.14 Other | | 0.04409 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 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 : 548637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548637 -388.63978 -388.63978 -6.7495765 -26.522287 -11.160556 17.434114 -388.63978 0 548700 -388.63978 -388.63978 0.34473503 -0.017031038 0.56756047 0.48367566 -388.63978 0 548800 -388.63978 -388.63978 0.031233906 0.042240698 0.02473454 0.02672648 -388.63978 0 548900 -388.63978 -388.63978 0.0059150097 0.0035870136 0.0095985951 0.0045594203 -388.63978 0 549000 -388.63978 -388.63978 4.7677403e-05 4.8397787e-05 4.9394627e-05 4.5239794e-05 -388.63978 0 549100 -388.63978 -388.63978 6.4494698e-09 3.0173935e-08 -3.9062097e-08 2.8236571e-08 -388.63978 0 549200 -388.63978 -388.63978 -5.0962072e-09 -4.1719555e-08 4.5919572e-08 -1.9488639e-08 -388.63978 0 549267 -388.63978 -388.63978 -4.8610374e-10 -6.6414811e-11 -1.3931299e-09 1.2334865e-12 -388.63978 0 Loop time of 0.3992 on 1 procs for 630 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639775911 -388.639782409 -388.639782409 Force two-norm initial, final = 0.0409572 3.29846e-12 Force max component initial, final = 0.0316306 1.66145e-12 Final line search alpha, max atom move = 1 1.66145e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34207 | 0.34207 | 0.34207 | 0.0 | 85.69 Neigh | 0.0018311 | 0.0018311 | 0.0018311 | 0.0 | 0.46 Comm | 0.012669 | 0.012669 | 0.012669 | 0.0 | 3.17 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.13 Other | | 0.04202 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549267 -388.65266 -388.65266 -74.515294 -110.53677 -18.995618 -94.013492 -388.65266 0 549300 -388.65301 -388.65301 0.2054618 7.2787709 -6.4213452 -0.24104037 -388.65301 0 549400 -388.65304 -388.65304 -1.4978245 -1.7894031 -2.0786076 -0.62546292 -388.65304 0 549500 -388.65304 -388.65304 -1.0991519 -2.2449883 -1.2357687 0.18330118 -388.65304 0 549600 -388.65304 -388.65304 -0.91854628 -0.80228389 -0.24526343 -1.7080915 -388.65304 0 549700 -388.65304 -388.65304 0.02272027 0.030353211 0.021739847 0.016067753 -388.65304 0 549800 -388.65304 -388.65304 0.00192668 -0.00076582358 0.0022422372 0.0043036264 -388.65304 0 549900 -388.65304 -388.65304 5.1439248e-06 -2.0402394e-06 5.7473909e-06 1.1724623e-05 -388.65304 0 550000 -388.65304 -388.65304 3.7734671e-08 -3.6215517e-07 8.5278697e-07 -3.7742778e-07 -388.65304 0 550100 -388.65304 -388.65304 3.8084034e-08 3.3967703e-08 4.67108e-08 3.3573598e-08 -388.65304 0 550200 -388.65304 -388.65304 -2.0215189e-09 1.597698e-09 -3.4587868e-09 -4.2034678e-09 -388.65304 0 550251 -388.65304 -388.65304 1.0705395e-08 1.8992722e-08 4.8169889e-09 8.3064736e-09 -388.65304 0 Loop time of 0.593013 on 1 procs for 984 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652660213 -388.653039662 -388.653039662 Force two-norm initial, final = 0.180689 2.54454e-11 Force max component initial, final = 0.131825 2.26487e-11 Final line search alpha, max atom move = 1 2.26487e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49902 | 0.49902 | 0.49902 | 0.0 | 84.15 Neigh | 0.012383 | 0.012383 | 0.012383 | 0.0 | 2.09 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 3.31 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.13 Other | | 0.06103 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550251 -388.67805 -388.67805 -156.87453 -192.58518 -36.476196 -241.56222 -388.67805 0 550300 -388.67956 -388.67956 -9.0839184 11.380178 -15.815832 -22.816101 -388.67956 0 550400 -388.67969 -388.67969 -3.603527 -1.2525577 -3.8964239 -5.6615995 -388.67969 0 550500 -388.67969 -388.67969 -0.98654191 -1.07194 -0.24057694 -1.6471088 -388.67969 0 550600 -388.67969 -388.67969 -0.68128531 -0.12730461 -0.6847235 -1.2318278 -388.67969 0 550700 -388.67969 -388.67969 -0.0047891278 0.044838487 -0.093816835 0.034610965 -388.67969 0 550800 -388.67969 -388.67969 -0.0416698 -0.047548944 0.0056622861 -0.083122742 -388.67969 0 550900 -388.67969 -388.67969 0.023647649 0.034194215 0.020117135 0.016631597 -388.67969 0 550984 -388.67969 -388.67969 0.0018415726 0.00082146054 0.0025427947 0.0021604625 -388.67969 0 Loop time of 0.478272 on 1 procs for 733 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678051811 -388.679694481 -388.679694481 Force two-norm initial, final = 0.383193 4.21708e-06 Force max component initial, final = 0.288027 3.0302e-06 Final line search alpha, max atom move = 1 3.0302e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39224 | 0.39224 | 0.39224 | 0.0 | 82.01 Neigh | 0.019879 | 0.019879 | 0.019879 | 0.0 | 4.16 Comm | 0.016229 | 0.016229 | 0.016229 | 0.0 | 3.39 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.14 Other | | 0.04916 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 59 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 : 550984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550984 -388.71883 -388.71883 -211.50554 -225.98724 -54.800198 -353.7292 -388.71883 0 551000 -388.72121 -388.72121 -28.737102 -47.228611 -9.7396645 -29.243031 -388.72121 0 551100 -388.72171 -388.72171 4.5778417 4.9413076 5.3881626 3.404055 -388.72171 0 551200 -388.72171 -388.72171 -2.4383083 -2.5561667 -2.6494023 -2.1093558 -388.72171 0 551300 -388.72171 -388.72171 -0.51966477 -0.32950839 0.33155566 -1.5610416 -388.72171 0 551400 -388.72171 -388.72171 -0.0014483799 -0.0095294557 0.00070862968 0.0044756864 -388.72171 0 551500 -388.72171 -388.72171 -0.00072465178 -0.0008660064 -0.00059913558 -0.00070881336 -388.72171 0 551600 -388.72171 -388.72171 -1.0653336e-06 -5.5662166e-07 -4.2766055e-06 1.6372264e-06 -388.72171 0 551700 -388.72171 -388.72171 -1.2887208e-05 -1.4844538e-05 -1.1612469e-05 -1.2204617e-05 -388.72171 0 551707 -388.72171 -388.72171 3.8757348e-06 3.5072146e-06 4.1140776e-06 4.0059121e-06 -388.72171 0 Loop time of 0.483705 on 1 procs for 723 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 = -388.718833068 -388.721713981 -388.721713981 Force two-norm initial, final = 0.522555 8.21735e-09 Force max component initial, final = 0.421605 4.90029e-09 Final line search alpha, max atom move = 1 4.90029e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37812 | 0.37812 | 0.37812 | 0.0 | 78.17 Neigh | 0.041729 | 0.041729 | 0.041729 | 0.0 | 8.63 Comm | 0.017209 | 0.017209 | 0.017209 | 0.0 | 3.56 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.13 Other | | 0.04587 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14588 ave 14588 max 14588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14588 Ave neighs/atom = 125.759 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551707 -388.77431 -388.77431 -233.08237 -192.76796 -69.717777 -436.76137 -388.77431 0 551800 -388.77807 -388.77807 2.5243581 10.503696 3.356432 -6.2870537 -388.77807 0 551900 -388.77816 -388.77816 5.1174169 4.0729664 11.746429 -0.46714504 -388.77816 0 552000 -388.77818 -388.77818 4.42216 1.9943675 1.8620935 9.4100189 -388.77818 0 552100 -388.7782 -388.7782 0.49288938 -0.98687079 1.4779784 0.98756054 -388.7782 0 552200 -388.7782 -388.7782 -0.07822865 0.059290416 -0.37299276 0.079016398 -388.7782 0 552300 -388.7782 -388.7782 -0.025649531 -0.084914522 0.070986375 -0.063020446 -388.7782 0 552400 -388.7782 -388.7782 0.0075045063 0.047130508 -0.028816428 0.0041994393 -388.7782 0 552500 -388.7782 -388.7782 -0.00027666218 -1.1350366e-05 -0.00071669991 -0.00010193627 -388.7782 0 552520 -388.7782 -388.7782 -8.5162579e-06 -0.0002553656 -0.00012823521 0.00035805203 -388.7782 0 Loop time of 0.578117 on 1 procs for 813 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.774309068 -388.778203725 -388.778203725 Force two-norm initial, final = 0.598391 5.52581e-07 Force max component initial, final = 0.520322 4.26567e-07 Final line search alpha, max atom move = 1 4.26567e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43331 | 0.43331 | 0.43331 | 0.0 | 74.95 Neigh | 0.070111 | 0.070111 | 0.070111 | 0.0 | 12.13 Comm | 0.021031 | 0.021031 | 0.021031 | 0.0 | 3.64 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.12 Other | | 0.05282 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 210 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552520 -388.84394 -388.84394 -293.00647 -233.26914 -102.49308 -543.25718 -388.84394 0 552600 -388.84919 -388.84919 9.3325488 13.972893 7.6222924 6.4024614 -388.84919 0 552700 -388.84921 -388.84921 1.087353 0.78586557 1.2182804 1.2579131 -388.84921 0 552800 -388.84921 -388.84921 0.87869165 1.1494517 0.7853019 0.70132131 -388.84921 0 552900 -388.84921 -388.84921 -0.69643066 -1.20542 -0.71756365 -0.16630836 -388.84921 0 553000 -388.84921 -388.84921 -0.0074751534 -0.014766024 -0.0049982052 -0.0026612307 -388.84921 0 553100 -388.84921 -388.84921 -0.0073401497 -0.010613924 -0.0095206888 -0.001885836 -388.84921 0 553200 -388.84921 -388.84921 -4.2885625e-05 -0.00036676072 0.00011404959 0.00012405425 -388.84921 0 553300 -388.84921 -388.84921 -1.0413446e-08 -6.1903537e-06 4.7844545e-06 1.3746588e-06 -388.84921 0 553311 -388.84921 -388.84921 -4.7896297e-09 -2.8897207e-07 1.4066325e-07 1.3393993e-07 -388.84921 0 Loop time of 0.50326 on 1 procs for 791 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 = -388.843935162 -388.849210673 -388.849210673 Force two-norm initial, final = 0.743474 5.47056e-10 Force max component initial, final = 0.646862 3.43926e-10 Final line search alpha, max atom move = 1 3.43926e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41218 | 0.41218 | 0.41218 | 0.0 | 81.90 Neigh | 0.022313 | 0.022313 | 0.022313 | 0.0 | 4.43 Comm | 0.017106 | 0.017106 | 0.017106 | 0.0 | 3.40 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.14 Other | | 0.05081 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553311 -388.92678 -388.92678 -335.15014 -248.81458 -114.47588 -642.15996 -388.92678 0 553400 -388.93318 -388.93318 -25.703404 -52.493507 3.4874866 -28.104192 -388.93318 0 553500 -388.93328 -388.93328 0.19380289 -0.0032798343 0.17879789 0.40589063 -388.93328 0 553600 -388.93328 -388.93328 -0.36114251 -0.60828533 -0.71125961 0.23611741 -388.93328 0 553700 -388.93328 -388.93328 0.35624864 -0.25339918 0.49890291 0.82324219 -388.93328 0 553800 -388.93328 -388.93328 0.00039135714 0.0060770503 -0.002162787 -0.0027401919 -388.93328 0 553900 -388.93328 -388.93328 8.6715735e-06 4.5266014e-05 -1.9073259e-05 -1.7803517e-07 -388.93328 0 554000 -388.93328 -388.93328 1.4812307e-05 1.0969022e-05 2.0982496e-05 1.2485403e-05 -388.93328 0 554100 -388.93328 -388.93328 -4.5296262e-10 -2.970452e-08 2.0291223e-08 8.054409e-09 -388.93328 0 554115 -388.93328 -388.93328 1.2579023e-09 6.9187259e-09 4.0785977e-09 -7.2236166e-09 -388.93328 0 Loop time of 0.525309 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.926783737 -388.933282012 -388.933282012 Force two-norm initial, final = 0.862801 1.3363e-11 Force max component initial, final = 0.764191 8.59663e-12 Final line search alpha, max atom move = 1 8.59663e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41977 | 0.41977 | 0.41977 | 0.0 | 79.91 Neigh | 0.034716 | 0.034716 | 0.034716 | 0.0 | 6.61 Comm | 0.018164 | 0.018164 | 0.018164 | 0.0 | 3.46 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.14 Other | | 0.05179 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554115 -389.02093 -389.02093 -360.15626 -243.36338 -115.16537 -721.94003 -389.02093 0 554200 -389.0282 -389.0282 -0.39451502 -7.295193 21.72457 -15.612922 -389.0282 0 554300 -389.02831 -389.02831 -3.3218223 -5.500937 -3.1631225 -1.3014074 -389.02831 0 554400 -389.02831 -389.02831 -2.0236562 -2.3469358 -0.86847716 -2.8555557 -389.02831 0 554500 -389.02832 -389.02832 -0.22247223 0.057733505 0.2692663 -0.9944165 -389.02832 0 554600 -389.02832 -389.02832 0.011194799 0.0097565087 0.012348531 0.011479358 -389.02832 0 554688 -389.02832 -389.02832 -0.013296995 -0.028909151 -0.0019180572 -0.0090637781 -389.02832 0 Loop time of 0.391754 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020925091 -389.028316645 -389.028316645 Force two-norm initial, final = 0.950863 3.62542e-05 Force max component initial, final = 0.858593 3.43605e-05 Final line search alpha, max atom move = 1 3.43605e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3027 | 0.3027 | 0.3027 | 0.0 | 77.27 Neigh | 0.037426 | 0.037426 | 0.037426 | 0.0 | 9.55 Comm | 0.013997 | 0.013997 | 0.013997 | 0.0 | 3.57 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.13 Other | | 0.03705 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 105 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554688 -389.12226 -389.12226 -350.93912 -191.29431 -101.36431 -760.15873 -389.12226 0 554700 -389.12823 -389.12823 -27.436411 -26.207637 -26.145775 -29.955822 -389.12823 0 554800 -389.12988 -389.12988 12.111564 33.133136 -10.687531 13.889087 -389.12988 0 554900 -389.12991 -389.12991 1.5702623 2.6239846 2.8609838 -0.77418138 -389.12991 0 555000 -389.12992 -389.12992 1.2530836 -0.34739378 2.0677867 2.0388579 -389.12992 0 555100 -389.12992 -389.12992 0.3404503 0.24734001 0.36112624 0.41288464 -389.12992 0 555200 -389.12992 -389.12992 -0.076365973 -0.25078089 -0.0026234145 0.024306391 -389.12992 0 555300 -389.12992 -389.12992 -0.0030906405 -0.0019644806 -0.0039280317 -0.0033794091 -389.12992 0 555371 -389.12992 -389.12992 -0.00096121053 -0.0010702521 -0.00086660503 -0.00094677448 -389.12992 0 Loop time of 0.430326 on 1 procs for 683 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12226458 -389.12992305 -389.12992305 Force two-norm initial, final = 0.975713 2.13744e-06 Force max component initial, final = 0.903471 1.27118e-06 Final line search alpha, max atom move = 1 1.27118e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34548 | 0.34548 | 0.34548 | 0.0 | 80.28 Neigh | 0.028769 | 0.028769 | 0.028769 | 0.0 | 6.69 Comm | 0.01471 | 0.01471 | 0.01471 | 0.0 | 3.42 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.13 Other | | 0.0407 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555371 -389.22356 -389.22356 -332.37869 -158.55618 -81.555077 -757.02481 -389.22356 0 555400 -389.22979 -389.22979 -5.1046256 4.1726338 6.9100723 -26.396583 -389.22979 0 555500 -389.23059 -389.23059 -0.0041542155 -5.2568331 1.6438036 3.6005668 -389.23059 0 555600 -389.2306 -389.2306 -0.054047863 -1.2746056 1.2533901 -0.14092808 -389.2306 0 555700 -389.2306 -389.2306 -0.36803017 -0.35246479 0.4168795 -1.1685052 -389.2306 0 555800 -389.2306 -389.2306 -0.3947693 -0.6758637 -0.43156813 -0.076876057 -389.2306 0 555900 -389.2306 -389.2306 0.00058450007 0.0007043479 0.00070437441 0.0003447779 -389.2306 0 556000 -389.2306 -389.2306 2.9770782e-05 1.7137203e-05 5.4381172e-05 1.7793969e-05 -389.2306 0 556100 -389.2306 -389.2306 -7.1136861e-08 -2.1252163e-07 -6.7762906e-07 6.7674011e-07 -389.2306 0 556200 -389.2306 -389.2306 -8.7578642e-08 -5.9388264e-08 -1.2802972e-07 -7.5317942e-08 -389.2306 0 556212 -389.2306 -389.2306 -6.4198004e-08 -1.1246159e-07 1.6336027e-08 -9.6468447e-08 -389.2306 0 Loop time of 0.524823 on 1 procs for 841 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.223558364 -389.230598812 -389.230598812 Force two-norm initial, final = 0.9596 1.77459e-10 Force max component initial, final = 0.899216 1.33498e-10 Final line search alpha, max atom move = 1 1.33498e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42453 | 0.42453 | 0.42453 | 0.0 | 80.89 Neigh | 0.030854 | 0.030854 | 0.030854 | 0.0 | 5.88 Comm | 0.017995 | 0.017995 | 0.017995 | 0.0 | 3.43 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.13 Other | | 0.05061 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556212 -389.31428 -389.31428 -310.09889 -159.42578 -85.857017 -685.01386 -389.31428 0 556300 -389.3199 -389.3199 10.942323 -16.582769 26.555192 22.854546 -389.3199 0 556400 -389.31999 -389.31999 -7.0488736 -7.1313337 -8.4043935 -5.6108938 -389.31999 0 556500 -389.32001 -389.32001 -4.195569 -0.34884717 -3.4732011 -8.7646587 -389.32001 0 556600 -389.32004 -389.32004 -0.22365417 -0.082896362 -0.24833652 -0.33972965 -389.32004 0 556700 -389.32004 -389.32004 0.0085454128 -0.084540238 0.068739579 0.041436898 -389.32004 0 556800 -389.32004 -389.32004 0.031178023 0.0885784 -0.015373568 0.020329238 -389.32004 0 556900 -389.32004 -389.32004 -0.015943049 -0.024279675 -0.0065184583 -0.017031013 -389.32004 0 557000 -389.32004 -389.32004 -1.1446256e-06 1.8044432e-05 -1.21763e-05 -9.3020087e-06 -389.32004 0 557100 -389.32004 -389.32004 1.0242782e-06 3.7842374e-07 1.5844329e-06 1.1099778e-06 -389.32004 0 557200 -389.32004 -389.32004 -9.5330861e-08 -1.230612e-07 -7.8148558e-08 -8.4782827e-08 -389.32004 0 557241 -389.32004 -389.32004 1.5875654e-09 2.1941153e-09 1.3343944e-09 1.2341865e-09 -389.32004 0 Loop time of 0.668483 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31428195 -389.320041474 -389.320041474 Force two-norm initial, final = 0.875553 7.45284e-12 Force max component initial, final = 0.813268 2.60339e-12 Final line search alpha, max atom move = 1 2.60339e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53027 | 0.53027 | 0.53027 | 0.0 | 79.32 Neigh | 0.05113 | 0.05113 | 0.05113 | 0.0 | 7.65 Comm | 0.023257 | 0.023257 | 0.023257 | 0.0 | 3.48 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.13 Other | | 0.0628 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557241 -389.38295 -389.38295 -259.82619 -119.75296 -88.198766 -571.52685 -389.38295 0 557300 -389.38692 -389.38692 0.038703969 -0.45606662 3.3018829 -2.7297044 -389.38692 0 557400 -389.38705 -389.38705 0.15115322 0.12774008 -0.17776284 0.50348244 -389.38705 0 557500 -389.38705 -389.38705 -0.062436171 -0.077148372 -0.11857231 0.0084121685 -389.38705 0 557600 -389.38705 -389.38705 0.0044682357 -0.021299254 0.035402387 -0.00069842497 -389.38705 0 557700 -389.38705 -389.38705 -5.7722578e-06 -6.8207731e-05 3.2003619e-05 1.8887339e-05 -389.38705 0 557755 -389.38705 -389.38705 1.0459967e-06 9.6182428e-07 1.3222639e-06 8.5390202e-07 -389.38705 0 Loop time of 0.335586 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382946169 -389.387047203 -389.387047203 Force two-norm initial, final = 0.729738 3.49303e-09 Force max component initial, final = 0.678242 1.56855e-09 Final line search alpha, max atom move = 1 1.56855e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26252 | 0.26252 | 0.26252 | 0.0 | 78.23 Neigh | 0.028974 | 0.028974 | 0.028974 | 0.0 | 8.63 Comm | 0.01178 | 0.01178 | 0.01178 | 0.0 | 3.51 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.13 Other | | 0.03181 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557755 -389.41944 -389.41944 -134.63095 -19.850554 -80.08711 -303.95518 -389.41944 0 557800 -389.42032 -389.42032 11.784676 42.644494 -2.9378883 -4.352576 -389.42032 0 557900 -389.42035 -389.42035 -1.012112 -0.43539625 -1.6604908 -0.94044894 -389.42035 0 558000 -389.42035 -389.42035 -1.6032468 -1.8753842 -3.5791867 0.64483054 -389.42035 0 558100 -389.42036 -389.42036 -1.5640703 -0.77596915 -1.1568757 -2.7593659 -389.42036 0 558200 -389.42036 -389.42036 -0.39327011 -0.17606143 -0.17441116 -0.82933774 -389.42036 0 558300 -389.42036 -389.42036 -0.073527018 -0.12522983 -0.090441535 -0.0049096948 -389.42036 0 558400 -389.42036 -389.42036 -0.051281636 -0.0050303136 -0.095214931 -0.053599664 -389.42036 0 558500 -389.42036 -389.42036 -0.00084071026 -0.0004899821 -0.00094685774 -0.0010852909 -389.42036 0 558600 -389.42036 -389.42036 -6.7183005e-05 -0.00022285935 4.2121966e-05 -2.0811629e-05 -389.42036 0 558700 -389.42036 -389.42036 -4.9139411e-08 1.4108901e-08 -9.8398243e-08 -6.312889e-08 -389.42036 0 558794 -389.42036 -389.42036 3.8812364e-10 -1.4972848e-09 -1.4998019e-09 4.1614576e-09 -389.42036 0 Loop time of 0.640596 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419437772 -389.420356912 -389.420356912 Force two-norm initial, final = 0.386132 6.22344e-12 Force max component initial, final = 0.360581 4.93729e-12 Final line search alpha, max atom move = 1 4.93729e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53618 | 0.53618 | 0.53618 | 0.0 | 83.70 Neigh | 0.017834 | 0.017834 | 0.017834 | 0.0 | 2.78 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 3.26 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.13 Other | | 0.06465 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558794 -389.41231 -389.41231 39.410742 74.094227 -31.499425 75.637426 -389.41231 0 558800 -389.41243 -389.41243 2.9732517 10.727646 -1.5281423 -0.27974886 -389.41243 0 558900 -389.41245 -389.41245 -0.35071307 -0.12623968 -0.53716066 -0.38873886 -389.41245 0 559000 -389.41245 -389.41245 -0.1600061 0.060059443 -0.45565665 -0.084421087 -389.41245 0 559100 -389.41245 -389.41245 -0.19282295 -0.30969458 -0.072888873 -0.19588539 -389.41245 0 559200 -389.41245 -389.41245 -0.00081679393 -0.00065475649 3.7350965e-05 -0.0018329763 -389.41245 0 559231 -389.41245 -389.41245 0.0025721272 0.031846609 0.0011490958 -0.025279323 -389.41245 0 Loop time of 0.273449 on 1 procs for 437 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412310959 -389.412450166 -389.412450166 Force two-norm initial, final = 0.138936 4.89095e-05 Force max component initial, final = 0.0897133 3.77724e-05 Final line search alpha, max atom move = 1 3.77724e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23133 | 0.23133 | 0.23133 | 0.0 | 84.60 Neigh | 0.0044837 | 0.0044837 | 0.0044837 | 0.0 | 1.64 Comm | 0.0090115 | 0.0090115 | 0.0090115 | 0.0 | 3.30 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.03 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.15 Other | | 0.02814 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 559231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559231 -389.36871 -389.36871 173.73173 107.60933 18.065637 395.52024 -389.36871 0 559300 -389.37086 -389.37086 -2.6746119 -1.5777172 -3.6918035 -2.754315 -389.37086 0 559400 -389.37088 -389.37088 -1.1919379 -2.2932975 -1.236404 -0.046112125 -389.37088 0 559500 -389.37088 -389.37088 -0.22011897 -0.48550921 -0.021804981 -0.15304272 -389.37088 0 559600 -389.37088 -389.37088 0.0011827045 1.75148e-05 0.0040668996 -0.00053630097 -389.37088 0 559700 -389.37088 -389.37088 -1.2720856e-05 2.0409924e-05 7.6381022e-05 -0.00013495351 -389.37088 0 559800 -389.37088 -389.37088 5.786209e-05 4.6573568e-05 6.6519312e-05 6.0493391e-05 -389.37088 0 559822 -389.37088 -389.37088 -5.680049e-06 -5.8764386e-06 -6.6165319e-06 -4.5471764e-06 -389.37088 0 Loop time of 0.368473 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368706119 -389.370882839 -389.370882839 Force two-norm initial, final = 0.51598 1.19689e-08 Force max component initial, final = 0.469146 7.85039e-09 Final line search alpha, max atom move = 1 7.85039e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30144 | 0.30144 | 0.30144 | 0.0 | 81.81 Neigh | 0.018231 | 0.018231 | 0.018231 | 0.0 | 4.95 Comm | 0.012341 | 0.012341 | 0.012341 | 0.0 | 3.35 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.13 Other | | 0.03587 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559822 -389.30332 -389.30332 209.98404 76.408765 48.571434 504.97192 -389.30332 0 559900 -389.30668 -389.30668 0.31307408 -1.0655827 -0.98189086 2.9866958 -389.30668 0 560000 -389.30669 -389.30669 1.1439401 -0.34113128 1.9357176 1.8372339 -389.30669 0 560100 -389.30669 -389.30669 0.61922127 1.2002151 -0.25306043 0.91050916 -389.30669 0 560200 -389.30669 -389.30669 -0.86269266 -1.2088159 -0.75210734 -0.62715472 -389.30669 0 560300 -389.30669 -389.30669 0.031541304 0.0026108212 -0.0013679323 0.093381022 -389.30669 0 560400 -389.30669 -389.30669 0.058244886 0.042953225 0.068847578 0.062933855 -389.30669 0 560500 -389.30669 -389.30669 -0.00091099852 -0.014899544 0.028786809 -0.01662026 -389.30669 0 560600 -389.30669 -389.30669 4.3687623e-06 -0.00047069658 -0.00012450985 0.00060831272 -389.30669 0 560700 -389.30669 -389.30669 8.313553e-07 5.4582888e-07 1.1599075e-06 7.8832954e-07 -389.30669 0 560800 -389.30669 -389.30669 -1.0842596e-07 -1.6130838e-07 -1.5702175e-07 -6.947736e-09 -389.30669 0 560839 -389.30669 -389.30669 -2.7380578e-09 -1.071804e-08 -3.8374832e-09 6.3413501e-09 -389.30669 0 Loop time of 0.633493 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303324213 -389.30669202 -389.30669202 Force two-norm initial, final = 0.645774 2.25038e-11 Force max component initial, final = 0.599098 1.27204e-11 Final line search alpha, max atom move = 1 1.27204e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5317 | 0.5317 | 0.5317 | 0.0 | 83.93 Neigh | 0.014931 | 0.014931 | 0.014931 | 0.0 | 2.36 Comm | 0.020736 | 0.020736 | 0.020736 | 0.0 | 3.27 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.15 Other | | 0.06504 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560839 -389.22364 -389.22364 244.05522 74.231851 75.597488 582.33633 -389.22364 0 560900 -389.22766 -389.22766 3.6890014 -21.253634 10.572228 21.74841 -389.22766 0 561000 -389.22772 -389.22772 -1.4865149 -1.0737145 -1.1916216 -2.1942086 -389.22772 0 561100 -389.22772 -389.22772 -0.1305684 -0.16798532 -0.1120031 -0.1117168 -389.22772 0 561200 -389.22772 -389.22772 0.00070443354 0.0020066917 -0.0015212191 0.0016278281 -389.22772 0 561300 -389.22772 -389.22772 0.011250141 0.002237885 0.016693021 0.014819518 -389.22772 0 561400 -389.22772 -389.22772 0.00028922836 0.00033189515 0.0002425291 0.00029326084 -389.22772 0 561424 -389.22772 -389.22772 5.1489366e-06 2.8289008e-06 3.3998337e-06 9.2180751e-06 -389.22772 0 Loop time of 0.390309 on 1 procs for 585 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22363506 -389.227718201 -389.227718201 Force two-norm initial, final = 0.740381 2.61626e-08 Force max component initial, final = 0.691058 1.09374e-08 Final line search alpha, max atom move = 1 1.09374e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31763 | 0.31763 | 0.31763 | 0.0 | 81.38 Neigh | 0.021432 | 0.021432 | 0.021432 | 0.0 | 5.49 Comm | 0.01307 | 0.01307 | 0.01307 | 0.0 | 3.35 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.13 Other | | 0.03758 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561424 -389.13785 -389.13785 266.15835 71.501468 107.85167 619.12191 -389.13785 0 561500 -389.14221 -389.14221 -10.181104 -8.6377503 -11.94801 -9.9575515 -389.14221 0 561600 -389.14224 -389.14224 -0.38949342 -0.81131165 -0.34272365 -0.01444496 -389.14224 0 561700 -389.14224 -389.14224 -0.39443845 -1.2378898 0.099856622 -0.045282182 -389.14224 0 561800 -389.14224 -389.14224 -0.078287802 0.17061627 -1.5016454 1.0961657 -389.14224 0 561900 -389.14224 -389.14224 -0.02412308 0.04218756 -0.22240326 0.10784646 -389.14224 0 562000 -389.14224 -389.14224 0.075888081 0.12343421 0.080614467 0.023615564 -389.14224 0 562100 -389.14224 -389.14224 -0.013380937 -0.026547393 0.0198001 -0.033395518 -389.14224 0 562200 -389.14224 -389.14224 0.021331909 0.043074504 -0.020505804 0.041427028 -389.14224 0 562300 -389.14224 -389.14224 0.0007425228 0.00092664203 0.00047998058 0.0008209458 -389.14224 0 562400 -389.14224 -389.14224 2.6209322e-05 2.2910753e-05 3.1202005e-05 2.4515207e-05 -389.14224 0 562500 -389.14224 -389.14224 -4.9629847e-08 -3.1588374e-07 4.0171216e-08 1.2682298e-07 -389.14224 0 562600 -389.14224 -389.14224 -2.2517159e-07 -1.988436e-07 -2.211505e-07 -2.5552067e-07 -389.14224 0 562700 -389.14224 -389.14224 -5.3742978e-09 -1.6008098e-09 -8.3673805e-09 -6.154703e-09 -389.14224 0 562800 -389.14224 -389.14224 -5.2349253e-09 -4.9337958e-09 -5.6128417e-09 -5.1581383e-09 -389.14224 0 562900 -389.14224 -389.14224 -5.189051e-10 -9.4777949e-10 -3.9730531e-10 -2.1163049e-10 -389.14224 0 562916 -389.14224 -389.14224 1.1946881e-09 9.3553352e-10 1.6690516e-09 9.7947907e-10 -389.14224 0 Loop time of 0.931261 on 1 procs for 1492 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13785202 -389.142242668 -389.142242668 Force two-norm initial, final = 0.78696 2.81677e-12 Force max component initial, final = 0.73494 1.98208e-12 Final line search alpha, max atom move = 1 1.98208e-12 Iterations, force evaluations = 1492 2984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78114 | 0.78114 | 0.78114 | 0.0 | 83.88 Neigh | 0.021003 | 0.021003 | 0.021003 | 0.0 | 2.26 Comm | 0.030795 | 0.030795 | 0.030795 | 0.0 | 3.31 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.03 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.14 Other | | 0.09676 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562916 -389.05464 -389.05464 288.65783 97.253101 138.81859 629.90179 -389.05464 0 563000 -389.05905 -389.05905 -1.4420549 -2.6307047 1.3440431 -3.0395031 -389.05905 0 563100 -389.0591 -389.0591 -1.8536989 -3.6720325 -0.60197643 -1.2870877 -389.0591 0 563200 -389.0591 -389.0591 -0.11003285 -0.34980258 0.0082509432 0.01145309 -389.0591 0 563300 -389.0591 -389.0591 0.1090771 0.11378961 0.1082217 0.10521998 -389.0591 0 563400 -389.0591 -389.0591 0.0016512768 0.0020523726 0.0023249809 0.00057647705 -389.0591 0 563500 -389.0591 -389.0591 7.9649501e-06 1.1002046e-05 1.6971567e-05 -4.0787618e-06 -389.0591 0 563600 -389.0591 -389.0591 1.7548388e-07 8.4812056e-07 1.4502343e-06 -1.7719032e-06 -389.0591 0 563700 -389.0591 -389.0591 -2.1054991e-09 -1.6061128e-08 7.3055166e-08 -6.3310535e-08 -389.0591 0 563784 -389.0591 -389.0591 2.4997445e-09 7.6276466e-09 2.7062405e-09 -2.8346535e-09 -389.0591 0 Loop time of 0.584265 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054643001 -389.059104979 -389.059104979 Force two-norm initial, final = 0.807479 1.02338e-11 Force max component initial, final = 0.748013 9.06224e-12 Final line search alpha, max atom move = 1 9.06224e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47787 | 0.47787 | 0.47787 | 0.0 | 81.79 Neigh | 0.024642 | 0.024642 | 0.024642 | 0.0 | 4.22 Comm | 0.019751 | 0.019751 | 0.019751 | 0.0 | 3.38 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.15 Other | | 0.06099 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563784 -388.9817 -388.9817 280.23179 108.19676 136.30211 596.1965 -388.9817 0 563800 -388.98503 -388.98503 -50.176082 -52.306645 -55.265439 -42.956162 -388.98503 0 563900 -388.98571 -388.98571 0.46242209 1.0481202 0.647946 -0.30879988 -388.98571 0 564000 -388.98571 -388.98571 0.3058566 0.14404115 0.49958271 0.27394595 -388.98571 0 564100 -388.98571 -388.98571 0.49236736 -0.15392612 0.67288815 0.95814006 -388.98571 0 564200 -388.98571 -388.98571 0.0016346636 -0.0021881696 0.0046654594 0.002426701 -388.98571 0 564300 -388.98571 -388.98571 0.0015271212 0.0013613794 0.0021743362 0.0010456479 -388.98571 0 564400 -388.98571 -388.98571 5.0133419e-05 1.3735838e-05 -3.7050069e-05 0.00017371449 -388.98571 0 564500 -388.98571 -388.98571 1.0819129e-06 8.3172212e-07 1.4646078e-06 9.4940875e-07 -388.98571 0 564600 -388.98571 -388.98571 3.908581e-08 5.4781197e-08 8.5938103e-09 5.3882423e-08 -388.98571 0 564700 -388.98571 -388.98571 2.0913895e-09 2.4342798e-09 4.1090207e-10 3.4289866e-09 -388.98571 0 564712 -388.98571 -388.98571 3.2121422e-09 8.963569e-10 6.0841341e-09 2.6559357e-09 -388.98571 0 Loop time of 0.57457 on 1 procs for 928 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.981695881 -388.985708553 -388.985708553 Force two-norm initial, final = 0.766213 9.18003e-12 Force max component initial, final = 0.708299 7.23199e-12 Final line search alpha, max atom move = 1 7.23199e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47759 | 0.47759 | 0.47759 | 0.0 | 83.12 Neigh | 0.019951 | 0.019951 | 0.019951 | 0.0 | 3.47 Comm | 0.018813 | 0.018813 | 0.018813 | 0.0 | 3.27 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.14 Other | | 0.05723 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564712 -388.92275 -388.92275 237.68715 94.616171 100.9614 517.48388 -388.92275 0 564800 -388.92577 -388.92577 6.5855222 8.4414154 10.297804 1.0173469 -388.92577 0 564900 -388.9258 -388.9258 2.9396243 5.9509866 -0.17236668 3.0402529 -388.9258 0 565000 -388.9258 -388.9258 2.0330737 2.5357144 3.806113 -0.24260634 -388.9258 0 565100 -388.92581 -388.92581 -0.10406987 -0.16087349 -0.085438477 -0.065897647 -388.92581 0 565200 -388.92581 -388.92581 0.036617081 -0.15918229 -0.20894013 0.47797366 -388.92581 0 565300 -388.92581 -388.92581 0.13249943 -0.074176206 0.24815992 0.22351458 -388.92581 0 565400 -388.92581 -388.92581 0.0077588978 -0.031158041 0.0099504196 0.044484315 -388.92581 0 565500 -388.92581 -388.92581 0.00011326863 0.0003713901 7.9166877e-05 -0.0001107511 -388.92581 0 565600 -388.92581 -388.92581 4.3673031e-07 5.5432282e-06 2.0710826e-06 -6.3041199e-06 -388.92581 0 565700 -388.92581 -388.92581 -7.73508e-08 4.2478248e-08 -1.7396045e-07 -1.0057019e-07 -388.92581 0 565737 -388.92581 -388.92581 1.7750896e-08 1.7690657e-08 2.0296087e-08 1.5265943e-08 -388.92581 0 Loop time of 0.738019 on 1 procs for 1025 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 = -388.922754006 -388.925811364 -388.925811364 Force two-norm initial, final = 0.659339 3.7603e-11 Force max component initial, final = 0.615067 2.41362e-11 Final line search alpha, max atom move = 1 2.41362e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60205 | 0.60205 | 0.60205 | 0.0 | 81.58 Neigh | 0.027052 | 0.027052 | 0.027052 | 0.0 | 3.67 Comm | 0.033925 | 0.033925 | 0.033925 | 0.0 | 4.60 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.14 Other | | 0.07379 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565737 -388.87885 -388.87885 196.79682 102.67274 63.781632 423.9361 -388.87885 0 565800 -388.88087 -388.88087 5.5151784 2.8596943 6.4876507 7.1981902 -388.88087 0 565900 -388.88091 -388.88091 -0.77734926 -0.95755171 -0.1671817 -1.2073144 -388.88091 0 566000 -388.88091 -388.88091 -1.5998288 -0.59983881 -1.1952165 -3.0044311 -388.88091 0 566100 -388.88091 -388.88091 -0.20944961 1.0596506 -2.4162051 0.72820565 -388.88091 0 566200 -388.88092 -388.88092 -0.0051836725 0.090302627 -0.04764904 -0.058204604 -388.88092 0 566300 -388.88092 -388.88092 -0.0039441984 0.01235158 -0.0075119292 -0.016672246 -388.88092 0 566357 -388.88092 -388.88092 0.013248204 0.017876886 0.014152124 0.0077156033 -388.88092 0 Loop time of 0.496514 on 1 procs for 620 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.87885351 -388.880915412 -388.880915412 Force two-norm initial, final = 0.541716 2.87431e-05 Force max component initial, final = 0.504087 2.12626e-05 Final line search alpha, max atom move = 1 2.12626e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39661 | 0.39661 | 0.39661 | 0.0 | 79.88 Neigh | 0.028726 | 0.028726 | 0.028726 | 0.0 | 5.79 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 3.62 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.13 Other | | 0.05244 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566357 -388.84871 -388.84871 148.8938 103.22858 26.03063 317.4222 -388.84871 0 566400 -388.84978 -388.84978 1.8384518 1.8892296 0.64261541 2.9835105 -388.84978 0 566500 -388.84985 -388.84985 4.415931 2.0661646 10.683759 0.49786959 -388.84985 0 566600 -388.84986 -388.84986 3.4713031 3.7198786 -0.068511443 6.762542 -388.84986 0 566700 -388.84986 -388.84986 1.5308687 3.5068156 1.0313426 0.054447937 -388.84986 0 566800 -388.84987 -388.84987 0.89280299 1.3834887 0.63440968 0.66051053 -388.84987 0 566900 -388.84987 -388.84987 0.73276148 1.5549479 0.2922925 0.351044 -388.84987 0 567000 -388.84987 -388.84987 0.91730715 1.1287718 0.62074558 1.002404 -388.84987 0 567100 -388.84987 -388.84987 -0.23229262 -0.62869973 0.19313686 -0.26131497 -388.84987 0 567200 -388.84987 -388.84987 0.082351571 0.076744664 0.10036157 0.069948482 -388.84987 0 567300 -388.84987 -388.84987 -0.10595942 -0.10229559 -0.15233387 -0.063248778 -388.84987 0 567352 -388.84987 -388.84987 0.032678531 0.016062134 0.040991479 0.04098198 -388.84987 0 Loop time of 0.642434 on 1 procs for 995 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.848706659 -388.849867556 -388.849867556 Force two-norm initial, final = 0.41008 7.34114e-05 Force max component initial, final = 0.377566 4.8779e-05 Final line search alpha, max atom move = 1 4.8779e-05 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5251 | 0.5251 | 0.5251 | 0.0 | 81.74 Neigh | 0.030249 | 0.030249 | 0.030249 | 0.0 | 4.71 Comm | 0.021769 | 0.021769 | 0.021769 | 0.0 | 3.39 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.13 Other | | 0.06431 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567352 -388.83141 -388.83141 104.39615 89.615319 4.5711781 219.00196 -388.83141 0 567400 -388.83192 -388.83192 2.8169361 2.9478138 3.7877325 1.7152621 -388.83192 0 567500 -388.83194 -388.83194 0.17744416 -0.44025622 0.91484819 0.0577405 -388.83194 0 567600 -388.83194 -388.83194 1.313881 1.6856096 1.8321153 0.42391809 -388.83194 0 567700 -388.83194 -388.83194 0.0099956337 0.079264922 0.6247042 -0.67398222 -388.83194 0 567800 -388.83194 -388.83194 0.053855027 0.13224521 0.070429514 -0.041109642 -388.83194 0 567900 -388.83194 -388.83194 0.010301865 -0.0076630683 0.011359541 0.027209123 -388.83194 0 567975 -388.83194 -388.83194 -0.012901974 -0.010911682 -0.012826863 -0.014967377 -388.83194 0 Loop time of 0.411756 on 1 procs for 623 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 = -388.83141453 -388.831938052 -388.831938052 Force two-norm initial, final = 0.287846 3.52751e-05 Force max component initial, final = 0.260568 1.78074e-05 Final line search alpha, max atom move = 1 1.78074e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33767 | 0.33767 | 0.33767 | 0.0 | 82.01 Neigh | 0.017428 | 0.017428 | 0.017428 | 0.0 | 4.23 Comm | 0.013874 | 0.013874 | 0.013874 | 0.0 | 3.37 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.14 Other | | 0.04213 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 49 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567975 -388.82707 -388.82707 58.016323 49.5804 -1.6545627 126.12313 -388.82707 0 568000 -388.82718 -388.82718 -22.623998 -20.8727 -15.51923 -31.480066 -388.82718 0 568100 -388.8272 -388.8272 2.8308567 5.2005562 1.4589469 1.833067 -388.8272 0 568200 -388.8272 -388.8272 0.17340112 0.54863577 -0.23788885 0.20945644 -388.8272 0 568300 -388.8272 -388.8272 0.3017774 1.1760367 -0.077761562 -0.1929429 -388.8272 0 568400 -388.8272 -388.8272 -0.003975245 -0.099942832 0.029483977 0.05853312 -388.8272 0 568500 -388.8272 -388.8272 8.0600186e-06 3.7876977e-05 3.6705891e-05 -5.0402812e-05 -388.8272 0 568600 -388.8272 -388.8272 2.8052783e-08 -3.1179149e-07 9.0554322e-08 3.0539552e-07 -388.8272 0 568700 -388.8272 -388.8272 1.1318069e-09 4.7462005e-09 5.2601625e-09 -6.6109422e-09 -388.8272 0 568799 -388.8272 -388.8272 -5.5590104e-10 -2.955406e-09 -8.77887e-10 2.1655899e-09 -388.8272 0 Loop time of 0.49937 on 1 procs for 824 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.827069707 -388.827200639 -388.827200639 Force two-norm initial, final = 0.162875 4.7374e-12 Force max component initial, final = 0.150091 3.51726e-12 Final line search alpha, max atom move = 1 3.51726e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41749 | 0.41749 | 0.41749 | 0.0 | 83.60 Neigh | 0.013024 | 0.013024 | 0.013024 | 0.0 | 2.61 Comm | 0.016601 | 0.016601 | 0.016601 | 0.0 | 3.32 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.15 Other | | 0.05139 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568799 -388.83552 -388.83552 -26.572173 -71.412696 -8.5249324 0.22110933 -388.83552 0 568800 -388.83553 -388.83553 23.327225 2.5343395 33.189938 34.257397 -388.83553 0 568900 -388.83559 -388.83559 -0.039565036 -0.021764987 -0.059783836 -0.037146284 -388.83559 0 569000 -388.83559 -388.83559 -0.00044113288 -0.0022952587 0.0011668128 -0.00019495269 -388.83559 0 569100 -388.83559 -388.83559 -2.2553565e-05 -8.9522487e-06 -3.4139745e-05 -2.45687e-05 -388.83559 0 569200 -388.83559 -388.83559 -2.2293038e-09 3.4704504e-08 -4.1217607e-08 -1.7480879e-10 -388.83559 0 569245 -388.83559 -388.83559 2.5716513e-09 1.0091822e-08 7.3757393e-09 -9.7526071e-09 -388.83559 0 Loop time of 0.27352 on 1 procs for 446 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835524017 -388.835585521 -388.835585521 Force two-norm initial, final = 0.0904859 2.24399e-11 Force max component initial, final = 0.0849929 1.20117e-11 Final line search alpha, max atom move = 1 1.20117e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23572 | 0.23572 | 0.23572 | 0.0 | 86.18 Neigh | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.23 Comm | 0.0086648 | 0.0086648 | 0.0086648 | 0.0 | 3.17 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.03 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.14 Other | | 0.02804 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 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 : 569245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569245 -388.85583 -388.85583 -59.990143 -79.916505 -18.315119 -81.738804 -388.85583 0 569300 -388.85612 -388.85612 0.42311251 -0.02969841 0.63486529 0.66417065 -388.85612 0 569400 -388.85612 -388.85612 0.9128002 1.4364235 -0.28207583 1.5840529 -388.85612 0 569500 -388.85612 -388.85612 0.16889439 0.23734836 0.051679434 0.21765536 -388.85612 0 569600 -388.85612 -388.85612 0.00033419498 -0.0030439309 -0.0094480225 0.013494538 -388.85612 0 569700 -388.85612 -388.85612 0.0040226061 0.0027244521 -0.00063330978 0.0099766759 -388.85612 0 569800 -388.85612 -388.85612 4.6242692e-06 4.4992373e-06 4.2661554e-06 5.1074148e-06 -388.85612 0 569837 -388.85612 -388.85612 6.1501063e-07 3.1383277e-07 3.7216137e-07 1.1590378e-06 -388.85612 0 Loop time of 0.349494 on 1 procs for 592 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.855825665 -388.856120976 -388.856120976 Force two-norm initial, final = 0.150337 3.81099e-09 Force max component initial, final = 0.0972783 1.3793e-09 Final line search alpha, max atom move = 1 1.3793e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29627 | 0.29627 | 0.29627 | 0.0 | 84.77 Neigh | 0.0049059 | 0.0049059 | 0.0049059 | 0.0 | 1.40 Comm | 0.011332 | 0.011332 | 0.011332 | 0.0 | 3.24 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.09 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.14 Other | | 0.03618 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 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 : 569837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569837 -388.88769 -388.88769 -105.94495 -90.611363 -41.849737 -185.37376 -388.88769 0 569900 -388.88849 -388.88849 13.894425 6.5777636 15.054681 20.05083 -388.88849 0 570000 -388.8885 -388.8885 1.0304538 1.4418701 0.27519869 1.3742925 -388.8885 0 570100 -388.8885 -388.8885 0.3639728 -0.056543373 0.4225367 0.72592508 -388.8885 0 570200 -388.8885 -388.8885 -0.55430278 -0.46095872 -0.74047061 -0.46147902 -388.8885 0 570300 -388.8885 -388.8885 -0.0032721289 -0.0031167685 -0.005138334 -0.0015612842 -388.8885 0 570400 -388.8885 -388.8885 -0.00011457349 -0.0011359036 0.0013856891 -0.00059350592 -388.8885 0 570500 -388.8885 -388.8885 -1.2045809e-06 -8.0979875e-06 4.9480207e-06 -4.6377593e-07 -388.8885 0 570550 -388.8885 -388.8885 -2.1178945e-06 -2.3298187e-06 -2.2959694e-06 -1.7278953e-06 -388.8885 0 Loop time of 0.417003 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.887690574 -388.888500383 -388.888500383 Force two-norm initial, final = 0.266974 1.69272e-08 Force max component initial, final = 0.220591 3.80364e-09 Final line search alpha, max atom move = 1 3.80364e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35475 | 0.35475 | 0.35475 | 0.0 | 85.07 Neigh | 0.0055418 | 0.0055418 | 0.0055418 | 0.0 | 1.33 Comm | 0.013412 | 0.013412 | 0.013412 | 0.0 | 3.22 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.14 Other | | 0.04262 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 570550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570550 -388.93183 -388.93183 -145.23948 -107.70905 -66.079238 -261.93013 -388.93183 0 570600 -388.93323 -388.93323 1.2264683 -4.0561475 -2.7118124 10.447365 -388.93323 0 570700 -388.93329 -388.93329 -0.3738269 -0.9055021 -0.33834485 0.12236625 -388.93329 0 570800 -388.93329 -388.93329 -0.47716704 0.077741035 0.35681186 -1.866054 -388.93329 0 570900 -388.93329 -388.93329 -0.14094689 -0.24696727 -0.28363345 0.10776005 -388.93329 0 571000 -388.93329 -388.93329 -0.088886866 -0.091286285 -0.033687939 -0.14168637 -388.93329 0 571100 -388.93329 -388.93329 0.024275928 0.027711329 -0.078299879 0.12341633 -388.93329 0 571200 -388.93329 -388.93329 -0.0061467272 -0.01780774 -0.0069318188 0.0062993768 -388.93329 0 571232 -388.93329 -388.93329 0.0037376891 0.0096965957 0.0058536593 -0.0043371878 -388.93329 0 Loop time of 0.425864 on 1 procs for 682 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931827443 -388.933288575 -388.933288575 Force two-norm initial, final = 0.366895 2.77922e-05 Force max component initial, final = 0.311631 1.15345e-05 Final line search alpha, max atom move = 1 1.15345e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35382 | 0.35382 | 0.35382 | 0.0 | 83.08 Neigh | 0.013644 | 0.013644 | 0.013644 | 0.0 | 3.20 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 3.36 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.14 Other | | 0.04339 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 40 Dangerous builds = 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 : 571232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571232 -388.9879 -388.9879 -181.75662 -119.60686 -87.937047 -337.72594 -388.9879 0 571300 -388.99008 -388.99008 0.66019421 -18.781406 22.811319 -2.0493303 -388.99008 0 571400 -388.9901 -388.9901 0.90287052 0.49589393 -0.18816729 2.4008849 -388.9901 0 571500 -388.9901 -388.9901 0.41027177 1.0147948 0.17234896 0.043671541 -388.9901 0 571600 -388.9901 -388.9901 -0.061396777 -0.38573424 0.089551712 0.1119922 -388.9901 0 571700 -388.9901 -388.9901 -0.028872306 -0.034273021 -0.023755028 -0.02858887 -388.9901 0 571800 -388.9901 -388.9901 -0.0065800129 -0.0081978155 -0.0053879183 -0.0061543048 -388.9901 0 571900 -388.9901 -388.9901 -0.0017081493 -0.0021362869 -0.0014439909 -0.0015441701 -388.9901 0 571929 -388.9901 -388.9901 8.153876e-05 -0.00010750748 0.00026057248 9.1551284e-05 -388.9901 0 Loop time of 0.440936 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987902373 -388.990098362 -388.990098362 Force two-norm initial, final = 0.463676 5.32851e-07 Force max component initial, final = 0.401701 3.09818e-07 Final line search alpha, max atom move = 1 3.09818e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3628 | 0.3628 | 0.3628 | 0.0 | 82.28 Neigh | 0.017644 | 0.017644 | 0.017644 | 0.0 | 4.00 Comm | 0.014843 | 0.014843 | 0.014843 | 0.0 | 3.37 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.13 Other | | 0.04496 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571929 -389.0538 -389.0538 -240.35065 -157.17451 -109.79287 -454.08458 -389.0538 0 572000 -389.05713 -389.05713 -2.655514 -5.5388918 30.866981 -33.294631 -389.05713 0 572100 -389.05716 -389.05716 0.0088921444 -0.074202446 -0.033209205 0.13408808 -389.05716 0 572200 -389.05716 -389.05716 0.15936964 0.097670853 0.20192269 0.17851538 -389.05716 0 572300 -389.05716 -389.05716 0.00034949915 -0.0016783214 0.0058188574 -0.0030920385 -389.05716 0 572400 -389.05716 -389.05716 -1.3712913e-08 1.1306142e-08 -1.2887417e-08 -3.9557464e-08 -389.05716 0 572401 -389.05716 -389.05716 2.7666213e-06 1.3250708e-06 2.6912815e-06 4.2835117e-06 -389.05716 0 Loop time of 0.300385 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05380427 -389.057160923 -389.057160923 Force two-norm initial, final = 0.612579 6.23478e-09 Force max component initial, final = 0.539927 5.09329e-09 Final line search alpha, max atom move = 1 5.09329e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23465 | 0.23465 | 0.23465 | 0.0 | 78.12 Neigh | 0.025978 | 0.025978 | 0.025978 | 0.0 | 8.65 Comm | 0.010763 | 0.010763 | 0.010763 | 0.0 | 3.58 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.12 Other | | 0.02855 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572401 -389.12796 -389.12796 -260.13725 -149.71309 -98.13591 -532.56275 -389.12796 0 572500 -389.13201 -389.13201 -30.544168 -63.431275 -47.54679 19.345562 -389.13201 0 572600 -389.13203 -389.13203 0.62594024 0.90171284 0.60975099 0.36635689 -389.13203 0 572700 -389.13203 -389.13203 0.84500573 0.8504964 0.88440362 0.80011717 -389.13203 0 572800 -389.13203 -389.13203 0.77219866 0.69632331 0.86458872 0.75568395 -389.13203 0 572900 -389.13203 -389.13203 0.00047593794 0.00052854681 0.00031307929 0.00058618774 -389.13203 0 573000 -389.13203 -389.13203 2.0845511e-05 2.7844354e-05 1.6371e-05 1.832118e-05 -389.13203 0 573020 -389.13203 -389.13203 1.5424545e-05 1.6080548e-05 1.1928366e-05 1.8264721e-05 -389.13203 0 Loop time of 0.403516 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.127959199 -389.132030825 -389.132030825 Force two-norm initial, final = 0.695544 3.97134e-08 Force max component initial, final = 0.632971 2.17101e-08 Final line search alpha, max atom move = 1 2.17101e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31753 | 0.31753 | 0.31753 | 0.0 | 78.69 Neigh | 0.032194 | 0.032194 | 0.032194 | 0.0 | 7.98 Comm | 0.014099 | 0.014099 | 0.014099 | 0.0 | 3.49 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.13 Other | | 0.03905 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 103 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573020 -389.20424 -389.20424 -250.63398 -126.82102 -63.994821 -561.08609 -389.20424 0 573100 -389.20846 -389.20846 16.070974 18.101251 18.182861 11.928809 -389.20846 0 573200 -389.20852 -389.20852 -1.1002629 0.67095063 -3.3827599 -0.58897948 -389.20852 0 573300 -389.20852 -389.20852 -1.1747642 -0.52998478 -3.1593001 0.16499228 -389.20852 0 573400 -389.20852 -389.20852 -0.037617624 -0.036622333 -0.016182903 -0.060047636 -389.20852 0 573500 -389.20852 -389.20852 -7.4598466e-05 -0.027896046 0.0036343421 0.024037908 -389.20852 0 573600 -389.20852 -389.20852 -0.0011117007 -0.0011151155 -0.0032853974 0.0010654107 -389.20852 0 573700 -389.20852 -389.20852 1.4479309e-05 1.3350789e-05 1.5303474e-05 1.4783666e-05 -389.20852 0 573800 -389.20852 -389.20852 3.4345707e-08 5.1851296e-07 -2.9427375e-07 -1.2120208e-07 -389.20852 0 573900 -389.20852 -389.20852 -8.7822928e-09 7.6728583e-09 -3.7655925e-08 3.6361886e-09 -389.20852 0 574000 -389.20852 -389.20852 -1.4655366e-08 1.7699896e-08 -6.3800627e-08 2.1346332e-09 -389.20852 0 574100 -389.20852 -389.20852 -1.4460327e-09 2.4174128e-10 -2.8844468e-10 -4.2913946e-09 -389.20852 0 574118 -389.20852 -389.20852 4.6348995e-09 6.6270506e-09 2.7722569e-09 4.5053908e-09 -389.20852 0 Loop time of 0.672008 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.204240152 -389.208517828 -389.208517828 Force two-norm initial, final = 0.715747 1.04451e-11 Force max component initial, final = 0.666576 7.86924e-12 Final line search alpha, max atom move = 1 7.86924e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54856 | 0.54856 | 0.54856 | 0.0 | 81.63 Neigh | 0.03051 | 0.03051 | 0.03051 | 0.0 | 4.54 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 3.46 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.14 Other | | 0.06856 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574118 -389.27567 -389.27567 -234.16382 -104.72135 -36.980321 -560.78981 -389.27567 0 574200 -389.27969 -389.27969 -4.9908644 -7.5893463 -0.031222031 -7.3520248 -389.27969 0 574300 -389.27972 -389.27972 -4.3558825 -6.4684291 -4.4285874 -2.1706309 -389.27972 0 574400 -389.27974 -389.27974 -5.0525381 -3.3790433 -4.1765473 -7.6020238 -389.27974 0 574500 -389.27977 -389.27977 1.5384808 -3.1644842 8.0585963 -0.27866953 -389.27977 0 574600 -389.27977 -389.27977 1.6106802 2.6291318 0.70340505 1.4995037 -389.27977 0 574700 -389.27978 -389.27978 1.5631208 1.3736373 2.4757709 0.83995432 -389.27978 0 574800 -389.27978 -389.27978 0.78111422 0.26402757 1.5831909 0.4961242 -389.27978 0 574900 -389.27978 -389.27978 -0.28964728 -0.088663219 -0.49209099 -0.28818763 -389.27978 0 575000 -389.27978 -389.27978 -0.072545926 -0.0010390578 -0.12029094 -0.096307778 -389.27978 0 575100 -389.27978 -389.27978 -0.13817436 -0.11694716 -0.15441705 -0.14315888 -389.27978 0 575200 -389.27978 -389.27978 0.0001897793 0.0012450745 -0.00026582482 -0.00040991182 -389.27978 0 575300 -389.27978 -389.27978 2.7376798e-06 0.0001528301 -0.00010299304 -4.1624023e-05 -389.27978 0 575400 -389.27978 -389.27978 -1.2125936e-07 -1.6730059e-07 2.2003154e-09 -1.986778e-07 -389.27978 0 575500 -389.27978 -389.27978 5.4882679e-09 5.5326479e-09 6.0753891e-09 4.8567666e-09 -389.27978 0 575600 -389.27978 -389.27978 6.2589188e-09 6.0685806e-09 6.4999827e-09 6.208193e-09 -389.27978 0 575643 -389.27978 -389.27978 2.5605281e-09 2.5487523e-09 3.513483e-09 1.6193489e-09 -389.27978 0 Loop time of 0.967987 on 1 procs for 1525 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275667484 -389.279779583 -389.279779583 Force two-norm initial, final = 0.7053 5.6501e-12 Force max component initial, final = 0.665945 4.17014e-12 Final line search alpha, max atom move = 1 4.17014e-12 Iterations, force evaluations = 1525 3050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79573 | 0.79573 | 0.79573 | 0.0 | 82.20 Neigh | 0.036783 | 0.036783 | 0.036783 | 0.0 | 3.80 Comm | 0.032926 | 0.032926 | 0.032926 | 0.0 | 3.40 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.03 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.14 Other | | 0.1009 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575643 -389.33514 -389.33514 -216.95903 -108.78433 -25.228661 -516.8641 -389.33514 0 575700 -389.33858 -389.33858 -8.7926755 0.93701226 3.0716373 -30.386676 -389.33858 0 575800 -389.33865 -389.33865 1.4504281 -1.1695235 -1.6922888 7.2130965 -389.33865 0 575900 -389.33865 -389.33865 1.1801589 0.48582424 0.92888129 2.1257712 -389.33865 0 576000 -389.33865 -389.33865 -1.0332001 -1.7131725 -0.12567824 -1.2607497 -389.33865 0 576100 -389.33865 -389.33865 0.10477887 0.030234373 0.15110601 0.13299624 -389.33865 0 576200 -389.33865 -389.33865 0.0013704363 0.0010570691 0.0015147317 0.0015395079 -389.33865 0 576300 -389.33865 -389.33865 2.1336809e-05 4.4782687e-05 -1.3998044e-05 3.3225784e-05 -389.33865 0 576400 -389.33865 -389.33865 -1.9153709e-09 -1.5355163e-06 1.8941236e-06 -3.6435346e-07 -389.33865 0 576500 -389.33865 -389.33865 1.1697701e-08 -1.2637167e-08 8.9552982e-09 3.8774973e-08 -389.33865 0 576600 -389.33865 -389.33865 8.3967161e-09 7.7440039e-09 2.6420085e-09 1.4804136e-08 -389.33865 0 576700 -389.33865 -389.33865 8.0909036e-10 -1.1190132e-10 1.4705568e-09 1.0686156e-09 -389.33865 0 576716 -389.33865 -389.33865 4.8500809e-09 4.5384686e-09 4.5222021e-09 5.4895721e-09 -389.33865 0 Loop time of 0.644431 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335139636 -389.338653392 -389.338653392 Force two-norm initial, final = 0.651437 1.03224e-11 Force max component initial, final = 0.613543 6.51794e-12 Final line search alpha, max atom move = 1 6.51794e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53556 | 0.53556 | 0.53556 | 0.0 | 83.11 Neigh | 0.018851 | 0.018851 | 0.018851 | 0.0 | 2.93 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 3.40 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.15 Other | | 0.06696 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576716 -389.37473 -389.37473 -174.80361 -107.87331 -5.506674 -411.03086 -389.37473 0 576800 -389.37652 -389.37652 -2.4221787 -4.774699 -6.6846621 4.1928251 -389.37652 0 576900 -389.37654 -389.37654 -1.5145286 -1.894847 -1.2014753 -1.4472635 -389.37654 0 577000 -389.37654 -389.37654 -0.78800938 -1.476487 -0.80316227 -0.084378853 -389.37654 0 577100 -389.37654 -389.37654 0.025048951 0.016067705 0.012687331 0.046391818 -389.37654 0 577200 -389.37654 -389.37654 0.057502368 0.04118141 0.083815338 0.047510357 -389.37654 0 577281 -389.37654 -389.37654 -0.0056327277 -0.0041768029 -0.006655632 -0.0060657481 -389.37654 0 Loop time of 0.354222 on 1 procs for 565 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37472546 -389.376542594 -389.376542594 Force two-norm initial, final = 0.519979 1.22856e-05 Force max component initial, final = 0.487738 7.89484e-06 Final line search alpha, max atom move = 1 7.89484e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28565 | 0.28565 | 0.28565 | 0.0 | 80.64 Neigh | 0.021047 | 0.021047 | 0.021047 | 0.0 | 5.94 Comm | 0.012218 | 0.012218 | 0.012218 | 0.0 | 3.45 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.13 Other | | 0.03476 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577281 -389.37933 -389.37933 -2.7026983 -7.8622873 40.068559 -40.314366 -389.37933 0 577300 -389.37935 -389.37935 2.1595644 8.1320079 -0.33857138 -1.3147434 -389.37935 0 577400 -389.37935 -389.37935 0.16342301 0.14213369 0.1940164 0.15411893 -389.37935 0 577500 -389.37935 -389.37935 -8.6378164e-05 -1.9788588e-05 -0.00015523678 -8.4109127e-05 -389.37935 0 577600 -389.37935 -389.37935 2.6504622e-06 -1.2483717e-06 -1.4323603e-05 2.3523361e-05 -389.37935 0 577700 -389.37935 -389.37935 1.091746e-07 1.7498922e-07 5.1390342e-08 1.0114424e-07 -389.37935 0 577763 -389.37935 -389.37935 2.9205889e-09 2.8149846e-09 2.9870634e-09 2.9597187e-09 -389.37935 0 Loop time of 0.295783 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379325488 -389.379348642 -389.379348642 Force two-norm initial, final = 0.0698534 8.08533e-12 Force max component initial, final = 0.0478258 3.54334e-12 Final line search alpha, max atom move = 1 3.54334e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25144 | 0.25144 | 0.25144 | 0.0 | 85.01 Neigh | 0.0022018 | 0.0022018 | 0.0022018 | 0.0 | 0.74 Comm | 0.0097575 | 0.0097575 | 0.0097575 | 0.0 | 3.30 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.03 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.15 Other | | 0.03187 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577763 -389.34225 -389.34225 180.88227 117.50205 80.877295 344.26747 -389.34225 0 577800 -389.34406 -389.34406 1.150654 1.0760587 0.93488588 1.4410173 -389.34406 0 577900 -389.34415 -389.34415 3.5137925 6.0616507 2.7271913 1.7525354 -389.34415 0 578000 -389.34415 -389.34415 1.1222388 1.3841274 2.2366137 -0.25402466 -389.34415 0 578100 -389.34416 -389.34416 0.77226544 0.43456001 1.3325693 0.54966702 -389.34416 0 578200 -389.34416 -389.34416 0.0058483938 -0.1245699 0.051465499 0.090649578 -389.34416 0 578300 -389.34416 -389.34416 0.00032478447 -0.0018869957 -0.0054355755 0.0082969246 -389.34416 0 578400 -389.34416 -389.34416 -0.00025371414 0.00032511639 0.00019638358 -0.0012826424 -389.34416 0 578500 -389.34416 -389.34416 -6.7419782e-06 7.2316587e-06 -1.5854937e-05 -1.1602657e-05 -389.34416 0 578600 -389.34416 -389.34416 2.2961728e-07 2.6010532e-07 2.446176e-07 1.8412893e-07 -389.34416 0 578692 -389.34416 -389.34416 2.5083318e-09 2.5002355e-09 1.4511891e-09 3.5735708e-09 -389.34416 0 Loop time of 0.569114 on 1 procs for 929 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342253516 -389.344156795 -389.344156795 Force two-norm initial, final = 0.469891 8.80731e-12 Force max component initial, final = 0.408408 4.23914e-12 Final line search alpha, max atom move = 1 4.23914e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46969 | 0.46969 | 0.46969 | 0.0 | 82.53 Neigh | 0.013645 | 0.013645 | 0.013645 | 0.0 | 2.40 Comm | 0.018716 | 0.018716 | 0.018716 | 0.0 | 3.29 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.14 Other | | 0.06611 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578692 -389.2746 -389.2746 244.91004 140.77623 75.868057 518.08584 -389.2746 0 578700 -389.2779 -389.2779 230.09317 314.09652 318.62808 57.554906 -389.2779 0 578800 -389.2786 -389.2786 0.25332894 -1.0859435 0.84124692 1.0046834 -389.2786 0 578900 -389.2786 -389.2786 -0.032841191 0.022205775 0.46686161 -0.58759096 -389.2786 0 579000 -389.2786 -389.2786 0.41448976 0.58231585 0.1594787 0.50167474 -389.2786 0 579100 -389.2786 -389.2786 0.11135587 0.11802301 0.070547402 0.1454972 -389.2786 0 579200 -389.2786 -389.2786 -0.00056920113 0.0054154657 -0.0016647889 -0.0054582801 -389.2786 0 579300 -389.2786 -389.2786 -4.7133265e-06 0.00028391504 3.53928e-05 -0.00033344782 -389.2786 0 579400 -389.2786 -389.2786 -7.6318597e-08 1.6038992e-05 -1.8329133e-05 2.0611844e-06 -389.2786 0 579500 -389.2786 -389.2786 2.4095835e-08 6.3974853e-09 4.104243e-08 2.4847591e-08 -389.2786 0 579510 -389.2786 -389.2786 8.4359088e-09 1.3563971e-08 5.9440028e-09 5.7997525e-09 -389.2786 0 Loop time of 0.590541 on 1 procs for 818 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274598734 -389.278599952 -389.278599952 Force two-norm initial, final = 0.685548 2.12214e-11 Force max component initial, final = 0.614752 1.61014e-11 Final line search alpha, max atom move = 1 1.61014e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49068 | 0.49068 | 0.49068 | 0.0 | 83.09 Neigh | 0.013192 | 0.013192 | 0.013192 | 0.0 | 2.23 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 3.39 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.15 Other | | 0.06561 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579510 -389.18626 -389.18626 280.90189 132.7573 86.336924 623.61144 -389.18626 0 579600 -389.19155 -389.19155 12.612936 9.4001802 32.776947 -4.3383206 -389.19155 0 579700 -389.1916 -389.1916 2.0927886 -0.098678009 1.3456975 5.0313464 -389.1916 0 579800 -389.1916 -389.1916 0.55060042 0.3302894 1.4292475 -0.10773566 -389.1916 0 579900 -389.1916 -389.1916 -0.25089166 -0.18585687 -0.44402965 -0.12278845 -389.1916 0 580000 -389.1916 -389.1916 -0.06325144 -0.063742074 -0.078117126 -0.047895119 -389.1916 0 580100 -389.1916 -389.1916 -6.4599948e-05 -4.8751604e-05 4.145965e-05 -0.00018650789 -389.1916 0 580200 -389.1916 -389.1916 2.0264507e-08 1.7095399e-07 -7.9573033e-07 6.8556986e-07 -389.1916 0 580300 -389.1916 -389.1916 1.5210091e-08 -9.1333611e-09 6.0580236e-09 4.870561e-08 -389.1916 0 580352 -389.1916 -389.1916 -4.9181947e-08 -3.3529099e-08 -5.6254285e-08 -5.7762456e-08 -389.1916 0 Loop time of 0.50498 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186259207 -389.191601455 -389.191601455 Force two-norm initial, final = 0.810276 1.05774e-10 Force max component initial, final = 0.740192 6.85519e-11 Final line search alpha, max atom move = 1 6.85519e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41782 | 0.41782 | 0.41782 | 0.0 | 82.74 Neigh | 0.0175 | 0.0175 | 0.0175 | 0.0 | 3.47 Comm | 0.017009 | 0.017009 | 0.017009 | 0.0 | 3.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.15 Other | | 0.05179 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580352 -389.08648 -389.08648 307.68899 128.95382 90.817121 703.29602 -389.08648 0 580400 -389.09273 -389.09273 8.8990345 18.314362 7.8604347 0.52230682 -389.09273 0 580500 -389.09288 -389.09288 4.2051744 1.9250495 2.8058423 7.8846315 -389.09288 0 580600 -389.09288 -389.09288 1.3612553 2.2957776 1.0232126 0.76477575 -389.09288 0 580700 -389.09289 -389.09289 1.5363785 0.89962374 2.7029396 1.0065721 -389.09289 0 580800 -389.09289 -389.09289 0.12854829 0.13805142 0.12409434 0.1234991 -389.09289 0 580900 -389.09289 -389.09289 0.00066256108 0.0017096277 -0.00056707915 0.00084513466 -389.09289 0 581000 -389.09289 -389.09289 0.00027829865 0.0018409074 -0.0013504909 0.00034447943 -389.09289 0 581100 -389.09289 -389.09289 4.4514043e-06 2.8977556e-06 1.435912e-06 9.0205452e-06 -389.09289 0 581200 -389.09289 -389.09289 -2.7986849e-08 -3.3230943e-08 -2.506365e-08 -2.5665953e-08 -389.09289 0 581249 -389.09289 -389.09289 -1.8362188e-08 -2.1142255e-08 -1.6191151e-08 -1.7753157e-08 -389.09289 0 Loop time of 0.553987 on 1 procs for 897 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.08647754 -389.092889332 -389.092889332 Force two-norm initial, final = 0.902995 3.84154e-11 Force max component initial, final = 0.835081 2.51185e-11 Final line search alpha, max atom move = 1 2.51185e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45834 | 0.45834 | 0.45834 | 0.0 | 82.74 Neigh | 0.018551 | 0.018551 | 0.018551 | 0.0 | 3.35 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 3.40 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.14 Other | | 0.05733 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581249 -388.98495 -388.98495 359.71914 183.78967 120.39961 774.96814 -388.98495 0 581300 -388.99229 -388.99229 -19.6049 -13.528852 -34.490992 -10.794855 -388.99229 0 581400 -388.99241 -388.99241 1.6391344 2.0169266 3.6522631 -0.75178663 -388.99241 0 581500 -388.99241 -388.99241 0.79436294 0.4226595 0.70854921 1.2518801 -388.99241 0 581600 -388.99241 -388.99241 0.98137699 0.99480256 1.0757255 0.8736029 -388.99241 0 581700 -388.99241 -388.99241 0.024309632 -0.025475944 0.060383013 0.038021826 -388.99241 0 581800 -388.99241 -388.99241 0.073601475 0.054470634 0.24080903 -0.074475238 -388.99241 0 581884 -388.99241 -388.99241 0.083680607 0.15669683 0.069029188 0.025315802 -388.99241 0 Loop time of 0.423996 on 1 procs for 635 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984947252 -388.992413511 -388.992413511 Force two-norm initial, final = 1.00203 0.000213683 Force max component initial, final = 0.920593 0.00018626 Final line search alpha, max atom move = 1 0.00018626 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33998 | 0.33998 | 0.33998 | 0.0 | 80.18 Neigh | 0.026198 | 0.026198 | 0.026198 | 0.0 | 6.18 Comm | 0.014868 | 0.014868 | 0.014868 | 0.0 | 3.51 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.14 Other | | 0.04224 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581884 -388.94337 -388.94337 196.60971 47.938252 120.42437 421.4665 -388.94337 0 581900 -388.94499 -388.94499 2.3784812 3.8988324 4.3424673 -1.1058562 -388.94499 0 582000 -388.94533 -388.94533 1.1788252 -2.9915115 -3.4427292 9.9707163 -388.94533 0 582100 -388.94534 -388.94534 -1.1959435 0.17524717 -2.3221473 -1.4409303 -388.94534 0 582200 -388.94534 -388.94534 -0.62932481 -0.45714732 -0.44005539 -0.99077172 -388.94534 0 582300 -388.94534 -388.94534 -0.0031309184 0.069039942 0.014504906 -0.092937603 -388.94534 0 582400 -388.94534 -388.94534 0.022345076 0.020057927 0.018651702 0.0283256 -388.94534 0 582500 -388.94534 -388.94534 0.00045779754 0.00068509944 -0.0025197902 0.0032080834 -388.94534 0 582600 -388.94534 -388.94534 0.0066424219 0.0065905588 0.0066764543 0.0066602525 -388.94534 0 582700 -388.94534 -388.94534 7.5765786e-09 1.2587828e-08 4.947444e-09 5.1944643e-09 -388.94534 0 582796 -388.94534 -388.94534 -8.7655886e-08 -8.8753953e-08 -9.7436738e-08 -7.6776966e-08 -388.94534 0 Loop time of 0.566644 on 1 procs for 912 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.943367495 -388.945337697 -388.945337697 Force two-norm initial, final = 0.541542 1.85957e-10 Force max component initial, final = 0.500949 1.15843e-10 Final line search alpha, max atom move = 1 1.15843e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46906 | 0.46906 | 0.46906 | 0.0 | 82.78 Neigh | 0.017215 | 0.017215 | 0.017215 | 0.0 | 3.04 Comm | 0.019489 | 0.019489 | 0.019489 | 0.0 | 3.44 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.14 Other | | 0.05991 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582796 -388.84286 -388.84286 390.25506 252.45455 126.8257 791.48492 -388.84286 0 582800 -388.84707 -388.84707 -253.68149 -592.09905 -720.65913 551.7137 -388.84707 0 582900 -388.85091 -388.85091 -1.2837137 -4.6414515 1.735961 -0.94565062 -388.85091 0 583000 -388.85092 -388.85092 -2.3516835 -3.9468078 -2.2787893 -0.8294533 -388.85092 0 583100 -388.85092 -388.85092 -0.93170983 -0.2474538 -2.3092707 -0.23840502 -388.85092 0 583200 -388.85092 -388.85092 0.071238027 -0.09560426 -0.50428791 0.81360625 -388.85092 0 583300 -388.85092 -388.85092 0.049722965 -0.0035794894 -0.035485035 0.18823342 -388.85092 0 583400 -388.85092 -388.85092 -0.016260322 -0.019987499 -0.018254176 -0.010539291 -388.85092 0 583500 -388.85092 -388.85092 0.0010225336 -0.020538672 0.0098393795 0.013766893 -388.85092 0 583600 -388.85092 -388.85092 -2.5585456e-06 -2.9427137e-06 -2.3747144e-05 1.9014221e-05 -388.85092 0 583700 -388.85092 -388.85092 3.8071921e-09 4.0688247e-09 6.1032182e-09 1.2495334e-09 -388.85092 0 583800 -388.85092 -388.85092 2.5670547e-09 1.7430187e-09 4.891185e-09 1.0669603e-09 -388.85092 0 583816 -388.85092 -388.85092 -7.0377671e-10 -6.8071086e-10 -6.8616676e-10 -7.4445251e-10 -388.85092 0 Loop time of 0.663943 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.842858173 -388.850923771 -388.850923771 Force two-norm initial, final = 1.0407 1.63544e-12 Force max component initial, final = 0.941061 8.851e-13 Final line search alpha, max atom move = 1 8.851e-13 Iterations, force evaluations = 1020 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54732 | 0.54732 | 0.54732 | 0.0 | 82.44 Neigh | 0.021888 | 0.021888 | 0.021888 | 0.0 | 3.30 Comm | 0.022734 | 0.022734 | 0.022734 | 0.0 | 3.42 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.14 Other | | 0.07086 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583816 -388.76183 -388.76183 372.13355 258.71683 118.07628 739.60754 -388.76183 0 583900 -388.76917 -388.76917 -17.255858 -16.405723 -0.75492131 -34.606929 -388.76917 0 584000 -388.76929 -388.76929 -3.8194255 1.8207652 -7.4376799 -5.8413619 -388.76929 0 584100 -388.76931 -388.76931 1.2235905 1.4423184 0.49209803 1.7363551 -388.76931 0 584200 -388.76932 -388.76932 -0.6535169 -0.084251061 -1.5913242 -0.28497542 -388.76932 0 584300 -388.76932 -388.76932 -0.11490458 -0.31983426 -0.055369634 0.030490143 -388.76932 0 584400 -388.76932 -388.76932 -0.17612614 -0.32980061 -0.25196713 0.053389316 -388.76932 0 584500 -388.76932 -388.76932 -0.081976403 -0.15775165 0.10162771 -0.18980527 -388.76932 0 584600 -388.76932 -388.76932 0.006483464 0.010244382 0.0043129664 0.0048930434 -388.76932 0 584700 -388.76932 -388.76932 2.8621908e-06 1.602926e-06 2.4703089e-06 4.5133375e-06 -388.76932 0 584792 -388.76932 -388.76932 2.0700903e-08 1.1698718e-08 1.9328227e-09 4.8471169e-08 -388.76932 0 Loop time of 0.639163 on 1 procs for 976 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 = -388.761832959 -388.769320576 -388.769320576 Force two-norm initial, final = 0.978661 1.01479e-10 Force max component initial, final = 0.879971 5.7668e-11 Final line search alpha, max atom move = 1 5.7668e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50415 | 0.50415 | 0.50415 | 0.0 | 78.88 Neigh | 0.047911 | 0.047911 | 0.047911 | 0.0 | 7.50 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 3.58 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.13 Other | | 0.06324 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 150 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584792 -388.69764 -388.69764 323.37941 239.42143 91.160804 639.556 -388.69764 0 584800 -388.7017 -388.7017 336.57112 264.89374 229.84788 514.97174 -388.7017 0 584900 -388.70375 -388.70375 6.1471649 2.4088118 7.0369968 8.995686 -388.70375 0 585000 -388.70379 -388.70379 -0.6316161 -0.17814817 0.41671496 -2.1334151 -388.70379 0 585100 -388.70379 -388.70379 -0.8937817 0.065161223 -0.23024909 -2.5162572 -388.70379 0 585200 -388.70379 -388.70379 -7.0071564e-06 -0.010865483 -0.010308641 0.021153102 -388.70379 0 585300 -388.70379 -388.70379 -0.037040023 -0.04073436 -0.039053716 -0.031331993 -388.70379 0 585400 -388.70379 -388.70379 5.6832957e-05 0.00050320197 -7.8075191e-05 -0.00025462791 -388.70379 0 585500 -388.70379 -388.70379 6.3623618e-07 -5.6195425e-06 5.9113751e-06 1.6168759e-06 -388.70379 0 585528 -388.70379 -388.70379 -8.8985149e-08 -1.2232035e-07 -1.2578092e-07 -1.8854174e-08 -388.70379 0 Loop time of 0.480312 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.697641693 -388.703791092 -388.703791092 Force two-norm initial, final = 0.849908 7.24752e-10 Force max component initial, final = 0.761463 1.75313e-10 Final line search alpha, max atom move = 1 1.75313e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38178 | 0.38178 | 0.38178 | 0.0 | 79.48 Neigh | 0.032805 | 0.032805 | 0.032805 | 0.0 | 6.83 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 3.53 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.13 Other | | 0.04799 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585528 -388.65012 -388.65012 263.9225 241.42627 52.30508 498.03614 -388.65012 0 585600 -388.65442 -388.65442 -0.89823989 6.0700278 13.096951 -21.861699 -388.65442 0 585700 -388.65447 -388.65447 -1.3353862 -2.3855687 -1.6880267 0.067436877 -388.65447 0 585800 -388.65447 -388.65447 -1.0729874 -0.97890381 -0.27991271 -1.9601456 -388.65447 0 585900 -388.65447 -388.65447 -0.028359443 -0.047618376 -0.060051357 0.022591402 -388.65447 0 586000 -388.65447 -388.65447 -0.0044618566 -0.0039997173 -0.0043702935 -0.0050155589 -388.65447 0 586042 -388.65447 -388.65447 -8.4436032e-06 -1.9391361e-05 0.00014628486 -0.00015222431 -388.65447 0 Loop time of 0.321211 on 1 procs for 514 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650115946 -388.654473806 -388.654473806 Force two-norm initial, final = 0.685364 2.14727e-06 Force max component initial, final = 0.593357 5.25437e-07 Final line search alpha, max atom move = 1 5.25437e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26322 | 0.26322 | 0.26322 | 0.0 | 81.95 Neigh | 0.01349 | 0.01349 | 0.01349 | 0.0 | 4.20 Comm | 0.011126 | 0.011126 | 0.011126 | 0.0 | 3.46 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.14 Other | | 0.03283 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586042 -388.61898 -388.61898 222.24831 254.9848 25.743842 386.01629 -388.61898 0 586100 -388.62216 -388.62216 -13.948267 -6.5453349 -17.8033 -17.496166 -388.62216 0 586200 -388.62227 -388.62227 2.8997201 2.0042939 3.7886209 2.9062455 -388.62227 0 586300 -388.62227 -388.62227 0.29204457 0.43702167 0.29152691 0.14758513 -388.62227 0 586400 -388.62227 -388.62227 -0.20816195 -0.24822508 -0.21680338 -0.15945738 -388.62227 0 586500 -388.62227 -388.62227 0.0067174203 0.0045467253 0.078955223 -0.063349688 -388.62227 0 586600 -388.62227 -388.62227 0.010988475 0.011425754 0.0096801767 0.011859494 -388.62227 0 586700 -388.62227 -388.62227 0.0034165013 0.0050437964 0.0035761924 0.001629515 -388.62227 0 586800 -388.62227 -388.62227 4.5404381e-06 0.00015672239 -0.00015412318 1.1022112e-05 -388.62227 0 586900 -388.62227 -388.62227 -6.8177359e-09 -1.2878826e-09 -7.6453943e-09 -1.1519931e-08 -388.62227 0 586976 -388.62227 -388.62227 2.7426748e-09 -1.699943e-09 1.130412e-08 -1.3761526e-09 -388.62227 0 Loop time of 0.596747 on 1 procs for 934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618975849 -388.622267864 -388.622267864 Force two-norm initial, final = 0.568432 1.99188e-11 Force max component initial, final = 0.460162 1.3487e-11 Final line search alpha, max atom move = 1 1.3487e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49261 | 0.49261 | 0.49261 | 0.0 | 82.55 Neigh | 0.017929 | 0.017929 | 0.017929 | 0.0 | 3.00 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 3.48 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.14 Other | | 0.06446 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586976 -388.60395 -388.60395 142.93424 181.26212 5.3653779 242.17523 -388.60395 0 587000 -388.60514 -388.60514 1.8901897 12.415523 -11.553503 4.8085483 -388.60514 0 587100 -388.60556 -388.60556 3.5730186 0.85476401 3.584112 6.2801799 -388.60556 0 587200 -388.60556 -388.60556 3.9011056 2.1476896 6.2540608 3.3015664 -388.60556 0 587300 -388.60559 -388.60559 -3.0446468 -4.2742564 -2.8128393 -2.0468448 -388.60559 0 587400 -388.60559 -388.60559 0.93955182 1.0512245 1.0665025 0.7009284 -388.60559 0 587500 -388.60559 -388.60559 0.15674789 0.57255826 -0.20075766 0.09844307 -388.60559 0 587600 -388.60559 -388.60559 0.0025567212 0.0011669616 0.003689706 0.0028134962 -388.60559 0 587700 -388.60559 -388.60559 -0.00055689551 -0.00051037611 -0.00053325979 -0.00062705063 -388.60559 0 587800 -388.60559 -388.60559 3.2841306e-06 4.0605679e-06 2.159356e-06 3.632468e-06 -388.60559 0 587900 -388.60559 -388.60559 -1.688741e-09 3.6600416e-08 -1.0779651e-08 -3.0886988e-08 -388.60559 0 587940 -388.60559 -388.60559 1.8476529e-09 5.8729922e-10 1.3438934e-09 3.6117659e-09 -388.60559 0 Loop time of 0.617312 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6039534 -388.605587329 -388.605587329 Force two-norm initial, final = 0.369247 5.51975e-12 Force max component initial, final = 0.288859 4.30755e-12 Final line search alpha, max atom move = 1 4.30755e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51134 | 0.51134 | 0.51134 | 0.0 | 82.83 Neigh | 0.017418 | 0.017418 | 0.017418 | 0.0 | 2.82 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 3.50 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.14 Other | | 0.06592 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 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 : 587940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587940 -388.60004 -388.60004 75.801457 100.471 -1.8420321 128.7754 -388.60004 0 588000 -388.60052 -388.60052 -13.358542 -13.360448 -5.7149562 -21.000222 -388.60052 0 588100 -388.60057 -388.60057 6.396966 4.9592316 7.7519472 6.4797192 -388.60057 0 588200 -388.60057 -388.60057 -0.072171535 0.091848235 -0.52250282 0.21413998 -388.60057 0 588300 -388.60057 -388.60057 -0.068503785 -0.021916582 -0.093132725 -0.090462048 -388.60057 0 588400 -388.60057 -388.60057 0.0029132048 0.0033484712 0.0025348638 0.0028562796 -388.60057 0 588500 -388.60057 -388.60057 -1.2267162e-05 6.1221676e-06 -3.3979802e-05 -8.9438532e-06 -388.60057 0 588600 -388.60057 -388.60057 9.1819466e-08 2.9237593e-07 5.9011905e-08 -7.5929438e-08 -388.60057 0 588700 -388.60057 -388.60057 3.3135946e-07 3.3272266e-07 3.6960119e-07 2.9175454e-07 -388.60057 0 588707 -388.60057 -388.60057 -1.1773146e-09 3.6212889e-09 1.4093055e-08 -2.1246288e-08 -388.60057 0 Loop time of 0.52657 on 1 procs for 767 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600036584 -388.600574115 -388.600574115 Force two-norm initial, final = 0.197555 4.31477e-11 Force max component initial, final = 0.153672 2.53513e-11 Final line search alpha, max atom move = 1 2.53513e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43035 | 0.43035 | 0.43035 | 0.0 | 81.73 Neigh | 0.022098 | 0.022098 | 0.022098 | 0.0 | 4.20 Comm | 0.018081 | 0.018081 | 0.018081 | 0.0 | 3.43 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.13 Other | | 0.05521 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588707 -388.60352 -388.60352 -9.2073635 -17.39588 -10.884329 0.65811831 -388.60352 0 588800 -388.60353 -388.60353 0.59425937 0.31969736 0.73282518 0.73025556 -388.60353 0 588900 -388.60353 -388.60353 0.47382813 0.57018218 0.34454489 0.50675733 -388.60353 0 589000 -388.60353 -388.60353 0.36090548 0.56068223 -0.032774097 0.5548083 -388.60353 0 589100 -388.60353 -388.60353 0.011937516 0.011869592 0.020824323 0.0031186317 -388.60353 0 589200 -388.60353 -388.60353 0.0013010877 0.0011285577 0.0011382642 0.0016364411 -388.60353 0 589300 -388.60353 -388.60353 0.00017343368 -0.00027728519 -0.00058462193 0.0013822082 -388.60353 0 589400 -388.60353 -388.60353 8.4992731e-05 0.00015226513 -0.00075891099 0.00086162406 -388.60353 0 589500 -388.60353 -388.60353 -8.0868094e-09 -6.2466335e-07 1.8892778e-06 -1.2888749e-06 -388.60353 0 589600 -388.60353 -388.60353 1.387352e-08 3.291281e-08 6.234919e-09 2.4728327e-09 -388.60353 0 589638 -388.60353 -388.60353 4.1536257e-10 7.6550595e-09 4.5835504e-10 -6.8673268e-09 -388.60353 0 Loop time of 0.572618 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603517397 -388.603527651 -388.603527651 Force two-norm initial, final = 0.0258304 1.40326e-11 Force max component initial, final = 0.020766 9.13789e-12 Final line search alpha, max atom move = 1 9.13789e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48932 | 0.48932 | 0.48932 | 0.0 | 85.45 Neigh | 0.0030465 | 0.0030465 | 0.0030465 | 0.0 | 0.53 Comm | 0.0187 | 0.0187 | 0.0187 | 0.0 | 3.27 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.14 Other | | 0.06064 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 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 : 589638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589638 -388.61456 -388.61456 -95.70345 -134.84146 -19.324044 -132.94484 -388.61456 0 589700 -388.61538 -388.61538 1.7352051 4.0007778 -3.2497035 4.454541 -388.61538 0 589800 -388.61542 -388.61542 -4.6999749 -6.1763362 -3.2750958 -4.6484928 -388.61542 0 589900 -388.61542 -388.61542 0.32018518 0.33830667 0.27177232 0.35047654 -388.61542 0 590000 -388.61542 -388.61542 0.23783498 0.60211347 0.2464194 -0.13502793 -388.61542 0 590100 -388.61542 -388.61542 -0.00077251534 -0.00081643936 -0.00076482138 -0.00073628527 -388.61542 0 590200 -388.61542 -388.61542 -7.9947698e-07 -1.777976e-06 -4.2264544e-07 -1.9780953e-07 -388.61542 0 590300 -388.61542 -388.61542 2.977028e-08 3.3528981e-08 3.4186931e-08 2.159493e-08 -388.61542 0 590380 -388.61542 -388.61542 -4.1246844e-08 -5.3217447e-08 -2.8226522e-08 -4.2296564e-08 -388.61542 0 Loop time of 0.455971 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61455542 -388.615422978 -388.615422978 Force two-norm initial, final = 0.232633 8.79293e-11 Force max component initial, final = 0.160958 6.3507e-11 Final line search alpha, max atom move = 1 6.3507e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37892 | 0.37892 | 0.37892 | 0.0 | 83.10 Neigh | 0.01281 | 0.01281 | 0.01281 | 0.0 | 2.81 Comm | 0.015658 | 0.015658 | 0.015658 | 0.0 | 3.43 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.14 Other | | 0.04783 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 34 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 : 590380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590380 -388.63733 -388.63733 -168.60086 -218.84499 -28.081755 -258.87582 -388.63733 0 590400 -388.63916 -388.63916 62.501061 26.11892 94.079266 67.304997 -388.63916 0 590500 -388.63981 -388.63981 1.0901524 -0.11297122 1.4035235 1.9799049 -388.63981 0 590600 -388.63982 -388.63982 -1.5238403 -1.5326264 -1.6023865 -1.436508 -388.63982 0 590700 -388.63982 -388.63982 -0.0012627059 0.0012082047 0.0030731757 -0.008069498 -388.63982 0 590800 -388.63982 -388.63982 0.00035526048 0.00050866693 0.00042767434 0.00012944016 -388.63982 0 590900 -388.63982 -388.63982 3.726613e-07 6.2241557e-07 4.2978899e-07 6.577935e-08 -388.63982 0 591000 -388.63982 -388.63982 -5.5007941e-08 -5.3788306e-08 -6.4769181e-08 -4.6466337e-08 -388.63982 0 591050 -388.63982 -388.63982 -6.4029705e-10 -7.8593076e-09 4.1874733e-09 1.7509431e-09 -388.63982 0 Loop time of 0.452818 on 1 procs for 670 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.637328495 -388.639821217 -388.639821217 Force two-norm initial, final = 0.416775 1.13514e-11 Force max component initial, final = 0.3089 9.37449e-12 Final line search alpha, max atom move = 1 9.37449e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36919 | 0.36919 | 0.36919 | 0.0 | 81.53 Neigh | 0.018269 | 0.018269 | 0.018269 | 0.0 | 4.03 Comm | 0.015867 | 0.015867 | 0.015867 | 0.0 | 3.50 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.14 Other | | 0.04875 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591050 -388.67667 -388.67667 -234.15902 -269.50298 -45.119797 -387.85428 -388.67667 0 591100 -388.68053 -388.68053 -3.5632161 7.7253254 -15.276805 -3.1381688 -388.68053 0 591200 -388.68074 -388.68074 1.3177489 -0.40379035 1.7738498 2.5831871 -388.68074 0 591300 -388.68075 -388.68075 1.1400339 1.9107021 -0.16949611 1.6788956 -388.68075 0 591400 -388.68075 -388.68075 0.83551082 0.81102472 -0.19056862 1.8860764 -388.68075 0 591500 -388.68075 -388.68075 -1.1783635 -0.69633792 -1.511331 -1.3274215 -388.68075 0 591600 -388.68075 -388.68075 -0.073791083 -0.017862995 -0.10614305 -0.097367201 -388.68075 0 591700 -388.68075 -388.68075 -0.1497277 -0.20310132 -0.085597323 -0.16048444 -388.68075 0 591800 -388.68075 -388.68075 0.099734926 0.090498491 0.13703495 0.071671336 -388.68075 0 591900 -388.68075 -388.68075 0.0015173263 0.002457062 0.00034434603 0.0017505709 -388.68075 0 592000 -388.68075 -388.68075 3.663365e-06 5.8222152e-06 3.4414124e-06 1.7264672e-06 -388.68075 0 592005 -388.68075 -388.68075 -5.6342537e-06 -7.8033595e-05 8.4455384e-05 -2.332455e-05 -388.68075 0 Loop time of 0.586972 on 1 procs for 955 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.676670041 -388.680753361 -388.680753361 Force two-norm initial, final = 0.583307 1.40322e-07 Force max component initial, final = 0.462551 1.00635e-07 Final line search alpha, max atom move = 1 1.00635e-07 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48341 | 0.48341 | 0.48341 | 0.0 | 82.36 Neigh | 0.023263 | 0.023263 | 0.023263 | 0.0 | 3.96 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 3.40 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.14 Other | | 0.05934 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592005 -388.73297 -388.73297 -255.70205 -231.93213 -65.456355 -469.71768 -388.73297 0 592100 -388.73786 -388.73786 -9.2049408 -12.984385 -3.9737031 -10.656734 -388.73786 0 592200 -388.73788 -388.73788 -2.3381147 -2.7126085 -3.3889645 -0.91277123 -388.73788 0 592300 -388.73788 -388.73788 -1.2780109 -1.543871 -0.61552215 -1.6746397 -388.73788 0 592400 -388.73789 -388.73789 0.21835442 1.5239187 0.85678762 -1.7256431 -388.73789 0 592500 -388.73789 -388.73789 0.01241545 0.050766701 -0.0088102115 -0.0047101389 -388.73789 0 592600 -388.73789 -388.73789 -0.016378486 -0.015692986 -0.02124423 -0.012198241 -388.73789 0 592700 -388.73789 -388.73789 2.2360959e-05 8.4951952e-05 -0.00065112128 0.0006332522 -388.73789 0 592711 -388.73789 -388.73789 -1.1545461e-07 8.0888827e-06 -5.2056903e-06 -3.2295563e-06 -388.73789 0 Loop time of 0.505409 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.732968216 -388.73789161 -388.73789161 Force two-norm initial, final = 0.6527 3.67003e-08 Force max component initial, final = 0.559837 9.63599e-09 Final line search alpha, max atom move = 0.5 4.81799e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40098 | 0.40098 | 0.40098 | 0.0 | 79.34 Neigh | 0.034204 | 0.034204 | 0.034204 | 0.0 | 6.77 Comm | 0.017639 | 0.017639 | 0.017639 | 0.0 | 3.49 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.13 Other | | 0.05182 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14580 ave 14580 max 14580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14580 Ave neighs/atom = 125.69 Neighbor list builds = 95 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592711 -388.80401 -388.80401 -308.94219 -256.86438 -99.269632 -570.69255 -388.80401 0 592800 -388.81 -388.81 32.640859 66.056471 38.195954 -6.3298469 -388.81 0 592900 -388.81017 -388.81017 -1.6738503 -1.551091 -4.3684691 0.89800929 -388.81017 0 593000 -388.81017 -388.81017 -2.5619466 -0.67364175 -4.3706758 -2.6415222 -388.81017 0 593100 -388.81017 -388.81017 -0.16918978 -0.14439705 -0.16826566 -0.19490662 -388.81017 0 593200 -388.81017 -388.81017 -0.013874454 -0.0203546 -0.010922028 -0.010346733 -388.81017 0 593297 -388.81017 -388.81017 0.0052034382 0.006751939 0.0045226588 0.0043357167 -388.81017 0 Loop time of 0.405486 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.804005334 -388.810170353 -388.810170353 Force two-norm initial, final = 0.783869 1.2708e-05 Force max component initial, final = 0.679771 8.03817e-06 Final line search alpha, max atom move = 1 8.03817e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30925 | 0.30925 | 0.30925 | 0.0 | 76.27 Neigh | 0.041893 | 0.041893 | 0.041893 | 0.0 | 10.33 Comm | 0.01481 | 0.01481 | 0.01481 | 0.0 | 3.65 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.13 Other | | 0.03891 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593297 -388.88903 -388.88903 -348.11667 -266.8671 -113.4558 -664.02711 -388.88903 0 593300 -388.88998 -388.88998 616.5089 552.86886 341.91269 954.74516 -388.88998 0 593400 -388.89626 -388.89626 23.379598 23.015738 34.830073 12.292985 -388.89626 0 593500 -388.8963 -388.8963 5.9835171 1.730523 11.727133 4.4928949 -388.8963 0 593600 -388.89633 -388.89633 4.6042482 4.5066282 0.029594175 9.2765222 -388.89633 0 593700 -388.89637 -388.89637 1.0128629 -0.17062132 -1.8709778 5.0801879 -388.89637 0 593800 -388.89637 -388.89637 0.64701388 1.0076994 0.84903188 0.084310372 -388.89637 0 593900 -388.89637 -388.89637 0.28428875 -0.24801394 0.59495784 0.50592236 -388.89637 0 594000 -388.89637 -388.89637 0.19964846 -0.99647155 1.9893893 -0.39397238 -388.89637 0 594100 -388.89637 -388.89637 0.049635483 0.048863888 0.053272388 0.046770173 -388.89637 0 594200 -388.89637 -388.89637 -0.00051566104 -0.0027621252 -0.00017342192 0.001388564 -388.89637 0 594213 -388.89637 -388.89637 2.731839e-06 2.1419e-05 0.00011066956 -0.00012389304 -388.89637 0 Loop time of 0.636616 on 1 procs for 916 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.889026545 -388.89636833 -388.89636833 Force two-norm initial, final = 0.895493 2.93532e-07 Force max component initial, final = 0.790437 1.47483e-07 Final line search alpha, max atom move = 1 1.47483e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48761 | 0.48761 | 0.48761 | 0.0 | 76.59 Neigh | 0.063314 | 0.063314 | 0.063314 | 0.0 | 9.95 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 3.64 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.13 Other | | 0.06157 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 186 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594213 -388.98663 -388.98663 -377.66318 -262.57731 -114.54152 -755.87072 -388.98663 0 594300 -388.99482 -388.99482 -33.912131 -42.013157 -33.265893 -26.457343 -388.99482 0 594400 -388.99487 -388.99487 -5.5159519 -4.0399753 -4.5745541 -7.9333262 -388.99487 0 594500 -388.9949 -388.9949 -4.8909592 -7.5820272 -3.0349425 -4.0559078 -388.9949 0 594600 -388.99494 -388.99494 -1.7928967 -4.6859423 -0.67110384 -0.02164403 -388.99494 0 594700 -388.99495 -388.99495 -0.87324057 -0.087722576 -0.44593048 -2.0860686 -388.99495 0 594800 -388.99495 -388.99495 -0.020670729 -0.00056024624 -0.045796451 -0.015655491 -388.99495 0 594900 -388.99495 -388.99495 -0.0076660494 -0.010906278 0.0034978657 -0.015589736 -388.99495 0 595000 -388.99495 -388.99495 -3.1248765e-05 -2.2986303e-05 -4.2092948e-05 -2.8667043e-05 -388.99495 0 595100 -388.99495 -388.99495 5.5702114e-06 4.58315e-06 4.6165559e-06 7.5109282e-06 -388.99495 0 595184 -388.99495 -388.99495 -3.0858585e-09 -6.2160582e-09 -3.373581e-09 3.3206371e-10 -388.99495 0 Loop time of 0.652761 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98662869 -388.994948624 -388.994948624 Force two-norm initial, final = 0.997204 4.45901e-11 Force max component initial, final = 0.899147 1.01943e-11 Final line search alpha, max atom move = 1 1.01943e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51801 | 0.51801 | 0.51801 | 0.0 | 79.36 Neigh | 0.044866 | 0.044866 | 0.044866 | 0.0 | 6.87 Comm | 0.022984 | 0.022984 | 0.022984 | 0.0 | 3.52 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.13 Other | | 0.06589 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595184 -389.09335 -389.09335 -372.14952 -217.07879 -98.797229 -800.57253 -389.09335 0 595200 -389.1004 -389.1004 -21.307959 -19.057081 -19.201726 -25.66507 -389.1004 0 595300 -389.10176 -389.10176 10.479754 -3.6824525 19.147768 15.973947 -389.10176 0 595400 -389.10181 -389.10181 5.1217776 -0.31486343 8.6036891 7.0765071 -389.10181 0 595500 -389.10185 -389.10185 5.6812073 10.58511 1.7539656 4.7045467 -389.10185 0 595600 -389.10189 -389.10189 1.7071008 3.5357248 0.85853988 0.72703753 -389.10189 0 595700 -389.1019 -389.1019 1.5252789 -0.36738363 4.1732507 0.76996949 -389.1019 0 595800 -389.1019 -389.1019 1.6338247 1.3721982 1.8318766 1.6973994 -389.1019 0 595900 -389.1019 -389.1019 -0.16848946 -0.03053577 -0.41554271 -0.059389901 -389.1019 0 596000 -389.1019 -389.1019 0.0098165187 0.027994972 0.012149591 -0.010695007 -389.1019 0 596100 -389.1019 -389.1019 0.00013017752 -0.00028537214 -0.0010695618 0.0017454665 -389.1019 0 596200 -389.1019 -389.1019 -5.2738196e-05 -0.00054713169 0.00093280859 -0.00054389149 -389.1019 0 596300 -389.1019 -389.1019 8.131231e-08 -1.0223797e-05 8.2964532e-06 2.1712808e-06 -389.1019 0 596400 -389.1019 -389.1019 -1.2675749e-08 2.7519867e-08 -6.4073917e-08 -1.4731979e-09 -389.1019 0 596460 -389.1019 -389.1019 -4.3955314e-09 -1.6161214e-08 4.6688163e-09 -1.6941969e-09 -389.1019 0 Loop time of 0.866157 on 1 procs for 1276 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09335201 -389.101899991 -389.101899991 Force two-norm initial, final = 1.03082 2.05424e-11 Force max component initial, final = 0.951662 1.91976e-11 Final line search alpha, max atom move = 1 1.91976e-11 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68565 | 0.68565 | 0.68565 | 0.0 | 79.16 Neigh | 0.062632 | 0.062632 | 0.062632 | 0.0 | 7.23 Comm | 0.030484 | 0.030484 | 0.030484 | 0.0 | 3.52 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.03 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.13 Other | | 0.08605 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596460 -389.20148 -389.20148 -354.98575 -176.6392 -89.214988 -799.10307 -389.20148 0 596500 -389.209 -389.209 44.377451 160.69545 -23.04625 -4.516849 -389.209 0 596600 -389.20933 -389.20933 -0.53679156 5.5839182 -6.5188345 -0.67545839 -389.20933 0 596700 -389.20934 -389.20934 -0.93378574 -0.97670302 -1.6793768 -0.14527739 -389.20934 0 596800 -389.20934 -389.20934 -0.84896445 -1.3144692 -1.4127665 0.1803424 -389.20934 0 596900 -389.20934 -389.20934 -0.051559933 -0.054190395 -0.048790669 -0.051698734 -389.20934 0 597000 -389.20934 -389.20934 8.1502262e-05 -0.00067558493 0.00017730255 0.00074278916 -389.20934 0 597100 -389.20934 -389.20934 0.00014447986 0.00024202359 4.3808933e-05 0.00014760705 -389.20934 0 597200 -389.20934 -389.20934 2.6536262e-06 2.2695169e-06 3.1681873e-06 2.5231743e-06 -389.20934 0 597254 -389.20934 -389.20934 -6.3101017e-09 -5.1228428e-09 -6.9432028e-09 -6.8642597e-09 -389.20934 0 Loop time of 0.530415 on 1 procs for 794 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201482809 -389.209341108 -389.209341108 Force two-norm initial, final = 1.01564 2.30252e-11 Force max component initial, final = 0.94931 8.24303e-12 Final line search alpha, max atom move = 1 8.24303e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42133 | 0.42133 | 0.42133 | 0.0 | 79.43 Neigh | 0.035633 | 0.035633 | 0.035633 | 0.0 | 6.72 Comm | 0.019365 | 0.019365 | 0.019365 | 0.0 | 3.65 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.14 Other | | 0.05324 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 101 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597254 -389.30015 -389.30015 -331.92849 -175.92919 -91.339106 -728.51718 -389.30015 0 597300 -389.30642 -389.30642 -4.832985 -9.9092902 -14.665796 10.076131 -389.30642 0 597400 -389.30664 -389.30664 -0.051349658 -0.15338128 -0.19236369 0.19169599 -389.30664 0 597500 -389.30664 -389.30664 -0.15348407 -0.0087834818 -0.30540442 -0.14626429 -389.30664 0 597600 -389.30664 -389.30664 -0.027646202 -0.02131743 -0.030094435 -0.03152674 -389.30664 0 597687 -389.30664 -389.30664 2.0086282e-06 1.26673e-06 2.0290949e-06 2.7300597e-06 -389.30664 0 Loop time of 0.354042 on 1 procs for 433 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300151939 -389.306644702 -389.306644702 Force two-norm initial, final = 0.933021 2.38526e-08 Force max component initial, final = 0.864982 5.7103e-09 Final line search alpha, max atom move = 1 5.7103e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25955 | 0.25955 | 0.25955 | 0.0 | 73.31 Neigh | 0.046457 | 0.046457 | 0.046457 | 0.0 | 13.12 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 3.77 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.14 Other | | 0.03414 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 118 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597687 -389.37792 -389.37792 -273.0941 -118.87667 -98.802414 -601.60321 -389.37792 0 597700 -389.38169 -389.38169 26.787069 26.06641 26.459986 27.83481 -389.38169 0 597800 -389.38252 -389.38252 16.227254 7.9646354 28.730236 11.986891 -389.38252 0 597900 -389.38253 -389.38253 -0.27595626 -0.48850592 -0.84067109 0.50130821 -389.38253 0 598000 -389.38253 -389.38253 -0.43122792 -0.68758412 0.0023987166 -0.60849834 -389.38253 0 598100 -389.38253 -389.38253 -0.031305881 -0.22809029 0.079906366 0.05426628 -389.38253 0 598200 -389.38253 -389.38253 -0.0014942065 -0.0035494004 -0.0007924605 -0.00014075869 -389.38253 0 598300 -389.38253 -389.38253 -8.4877193e-07 -5.518812e-06 5.4943364e-07 2.4230626e-06 -389.38253 0 598400 -389.38253 -389.38253 1.592293e-07 6.9807838e-08 2.527283e-07 1.5515175e-07 -389.38253 0 598500 -389.38253 -389.38253 -3.2151779e-08 -3.9387688e-08 -2.6971801e-08 -3.0095848e-08 -389.38253 0 598600 -389.38253 -389.38253 2.0236449e-09 1.8815005e-09 3.0491849e-09 1.1402493e-09 -389.38253 0 598631 -389.38253 -389.38253 1.4423056e-10 -6.6025021e-10 6.3531558e-10 4.5762632e-10 -389.38253 0 Loop time of 0.617858 on 1 procs for 944 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377917464 -389.382534001 -389.382534001 Force two-norm initial, final = 0.768913 1.53719e-12 Force max component initial, final = 0.713966 7.8311e-13 Final line search alpha, max atom move = 1 7.8311e-13 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50725 | 0.50725 | 0.50725 | 0.0 | 82.10 Neigh | 0.025238 | 0.025238 | 0.025238 | 0.0 | 4.08 Comm | 0.020901 | 0.020901 | 0.020901 | 0.0 | 3.38 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.14 Other | | 0.06346 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598631 -389.42575 -389.42575 -165.64908 -20.827912 -83.66207 -392.45724 -389.42575 0 598700 -389.42739 -389.42739 -17.606864 -10.59929 -20.106056 -22.115246 -389.42739 0 598800 -389.42743 -389.42743 -0.45492946 -0.51903137 -0.45360839 -0.39214863 -389.42743 0 598900 -389.42743 -389.42743 -0.76297837 -0.9000349 -0.82002667 -0.56887354 -389.42743 0 599000 -389.42743 -389.42743 1.8433171 2.6848097 2.0467927 0.79834896 -389.42743 0 599100 -389.42743 -389.42743 0.040601404 0.13370541 0.19303332 -0.20493452 -389.42743 0 599200 -389.42743 -389.42743 0.043591838 0.085026059 -0.052405238 0.098154693 -389.42743 0 599300 -389.42743 -389.42743 0.0081245509 0.0016944317 0.014752894 0.0079263274 -389.42743 0 599400 -389.42743 -389.42743 0.0060528825 0.0050612432 0.0054981606 0.0075992438 -389.42743 0 599500 -389.42743 -389.42743 4.7743141e-08 -2.191901e-06 -1.3653087e-06 3.7004391e-06 -389.42743 0 599561 -389.42743 -389.42743 7.8739265e-08 -1.1259904e-06 2.0639832e-08 1.3415684e-06 -389.42743 0 Loop time of 0.586521 on 1 procs for 930 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4257542 -389.427427378 -389.427427378 Force two-norm initial, final = 0.495008 2.09258e-09 Force max component initial, final = 0.465581 1.59179e-09 Final line search alpha, max atom move = 1 1.59179e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48994 | 0.48994 | 0.48994 | 0.0 | 83.53 Neigh | 0.014856 | 0.014856 | 0.014856 | 0.0 | 2.53 Comm | 0.019444 | 0.019444 | 0.019444 | 0.0 | 3.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.14 Other | | 0.06131 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599561 -389.43237 -389.43237 1.0524674 61.19858 -37.454273 -20.586905 -389.43237 0 599600 -389.43238 -389.43238 0.027619688 -0.1404382 1.0295014 -0.80620417 -389.43238 0 599700 -389.43238 -389.43238 -0.028535472 -0.025317945 -0.03287166 -0.02741681 -389.43238 0 599800 -389.43238 -389.43238 -1.1138959e-05 -0.00036804727 0.0001370274 0.000197603 -389.43238 0 599900 -389.43238 -389.43238 -1.0576939e-05 -8.8452464e-06 -1.2662843e-05 -1.0222727e-05 -389.43238 0 600000 -389.43238 -389.43238 3.4902247e-09 3.4108803e-11 7.2980933e-09 3.1384721e-09 -389.43238 0 600100 -389.43238 -389.43238 8.0623176e-09 8.5543243e-09 2.7062858e-09 1.2926343e-08 -389.43238 0 600155 -389.43238 -389.43238 -5.9440924e-09 -9.3716441e-09 -7.4777331e-09 -9.8289984e-10 -389.43238 0 Loop time of 0.383396 on 1 procs for 594 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432371865 -389.432381885 -389.432381885 Force two-norm initial, final = 0.0888648 1.62826e-11 Force max component initial, final = 0.072586 1.11144e-11 Final line search alpha, max atom move = 1 1.11144e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32652 | 0.32652 | 0.32652 | 0.0 | 85.16 Neigh | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.33 Comm | 0.01266 | 0.01266 | 0.01266 | 0.0 | 3.30 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.14 Other | | 0.04234 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600155 -389.40115 -389.40115 136.17633 91.012329 5.3033482 312.2133 -389.40115 0 600200 -389.40249 -389.40249 -0.65530041 0.21322549 -2.2379608 0.058834061 -389.40249 0 600300 -389.40251 -389.40251 -0.0168225 -0.26207516 -0.039991744 0.2515994 -389.40251 0 600400 -389.40251 -389.40251 0.044095001 0.12670129 -0.11130278 0.11688649 -389.40251 0 600500 -389.40251 -389.40251 0.0037185797 -0.00056644171 0.0083438743 0.0033783064 -389.40251 0 600600 -389.40251 -389.40251 -4.7056453e-07 -2.940714e-06 -1.4496836e-05 1.6025857e-05 -389.40251 0 600700 -389.40251 -389.40251 -2.876253e-08 5.3254976e-06 -3.6064415e-06 -1.8053437e-06 -389.40251 0 600800 -389.40251 -389.40251 1.6090256e-08 2.6742176e-08 2.4996537e-08 -3.4679461e-09 -389.40251 0 600894 -389.40251 -389.40251 -1.4331331e-09 -1.3849071e-09 -2.7588935e-09 -1.555986e-10 -389.40251 0 Loop time of 0.482945 on 1 procs for 739 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401146217 -389.402514983 -389.402514983 Force two-norm initial, final = 0.40851 4.24411e-12 Force max component initial, final = 0.370307 3.27302e-12 Final line search alpha, max atom move = 1 3.27302e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39866 | 0.39866 | 0.39866 | 0.0 | 82.55 Neigh | 0.01555 | 0.01555 | 0.01555 | 0.0 | 3.22 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 3.43 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.14 Other | | 0.0514 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600894 -389.34585 -389.34585 189.35045 73.092907 42.397223 452.56122 -389.34585 0 600900 -389.34795 -389.34795 13.764961 4.7763001 6.5777436 29.940839 -389.34795 0 601000 -389.34856 -389.34856 -12.65287 -8.8583035 -20.783799 -8.3165069 -389.34856 0 601100 -389.34856 -389.34856 -2.5826375 -1.3065167 -4.1647153 -2.2766807 -389.34856 0 601200 -389.34856 -389.34856 -0.50482706 -0.85798771 -0.24970289 -0.40679057 -389.34856 0 601300 -389.34857 -389.34857 -0.10055772 -0.12632775 -0.016033712 -0.15931171 -389.34857 0 601400 -389.34857 -389.34857 0.003423318 -0.0027144108 0.00050047125 0.012483894 -389.34857 0 601500 -389.34857 -389.34857 -0.0064904665 -0.0066905787 -0.0081368899 -0.004643931 -389.34857 0 601600 -389.34857 -389.34857 -0.0083537541 -0.0084074682 -0.0083233419 -0.0083304524 -389.34857 0 601681 -389.34857 -389.34857 7.5417688e-07 1.4364319e-05 -1.8106994e-05 6.0052058e-06 -389.34857 0 Loop time of 0.558071 on 1 procs for 787 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345850137 -389.348566257 -389.348566257 Force two-norm initial, final = 0.579379 2.84664e-08 Force max component initial, final = 0.536859 2.14856e-08 Final line search alpha, max atom move = 1 2.14856e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45351 | 0.45351 | 0.45351 | 0.0 | 81.26 Neigh | 0.021802 | 0.021802 | 0.021802 | 0.0 | 3.91 Comm | 0.026659 | 0.026659 | 0.026659 | 0.0 | 4.78 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.13 Other | | 0.05518 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601681 -389.27447 -389.27447 221.43491 61.343643 72.085053 530.87603 -389.27447 0 601700 -389.27755 -389.27755 62.639858 42.538754 83.098885 62.281935 -389.27755 0 601800 -389.27786 -389.27786 -5.3543283 -6.733439 -5.3127242 -4.0168217 -389.27786 0 601900 -389.27786 -389.27786 -0.69274731 -0.68156661 -0.52728326 -0.86939207 -389.27786 0 602000 -389.27786 -389.27786 -0.062782098 -0.067854912 -0.14245472 0.021963342 -389.27786 0 602100 -389.27786 -389.27786 5.196539e-05 4.961489e-05 5.9615008e-05 4.6666273e-05 -389.27786 0 602200 -389.27786 -389.27786 1.1442197e-06 -3.1571364e-06 2.9033958e-06 3.6863996e-06 -389.27786 0 602300 -389.27786 -389.27786 1.2660114e-08 1.6372637e-08 4.4735215e-09 1.7134183e-08 -389.27786 0 602353 -389.27786 -389.27786 5.139587e-10 1.5996389e-09 -1.5117845e-09 1.4540216e-09 -389.27786 0 Loop time of 0.439039 on 1 procs for 672 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274473449 -389.277858377 -389.277858377 Force two-norm initial, final = 0.67435 3.86984e-12 Force max component initial, final = 0.629902 1.89874e-12 Final line search alpha, max atom move = 1 1.89874e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35843 | 0.35843 | 0.35843 | 0.0 | 81.64 Neigh | 0.018799 | 0.018799 | 0.018799 | 0.0 | 4.28 Comm | 0.015246 | 0.015246 | 0.015246 | 0.0 | 3.47 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.13 Other | | 0.04589 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 52 Dangerous builds = 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 : 602353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602353 -389.19527 -389.19527 230.18002 33.669064 98.235842 558.63516 -389.19527 0 602400 -389.19875 -389.19875 16.041122 -5.0484109 30.329081 22.842696 -389.19875 0 602500 -389.19883 -389.19883 -0.89374912 -0.45901792 -1.8112345 -0.41099495 -389.19883 0 602600 -389.19883 -389.19883 -1.917896 -3.3730168 -3.248893 0.86822176 -389.19883 0 602700 -389.19883 -389.19883 -1.0988409 -2.548695 -0.61365391 -0.1341738 -389.19883 0 602800 -389.19883 -389.19883 0.0011078767 0.0055036137 0.01246757 -0.014647554 -389.19883 0 602900 -389.19883 -389.19883 0.0009099659 0.0092955321 0.0088791169 -0.015444751 -389.19883 0 602977 -389.19883 -389.19883 -0.0014910459 -0.0010007376 -0.0020724762 -0.0013999238 -389.19883 0 Loop time of 0.386734 on 1 procs for 624 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19527125 -389.198830674 -389.198830674 Force two-norm initial, final = 0.707295 4.30331e-06 Force max component initial, final = 0.66302 2.46057e-06 Final line search alpha, max atom move = 1 2.46057e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31433 | 0.31433 | 0.31433 | 0.0 | 81.28 Neigh | 0.019711 | 0.019711 | 0.019711 | 0.0 | 5.10 Comm | 0.013426 | 0.013426 | 0.013426 | 0.0 | 3.47 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.13 Other | | 0.03868 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602977 -389.11674 -389.11674 247.99285 49.405019 125.85267 568.72085 -389.11674 0 603000 -389.12001 -389.12001 -11.561664 -10.903586 -9.9873553 -13.79405 -389.12001 0 603100 -389.12034 -389.12034 -1.2982217 -5.38199 -0.20396336 1.6912882 -389.12034 0 603200 -389.12034 -389.12034 -0.2845195 0.16503672 -0.59666375 -0.42193146 -389.12034 0 603300 -389.12034 -389.12034 -0.064714136 -0.10383024 -0.013038012 -0.077274153 -389.12034 0 603400 -389.12034 -389.12034 -0.00247036 -0.0082868423 -0.025914206 0.026789968 -389.12034 0 603500 -389.12034 -389.12034 -0.00044143851 -0.00018458916 -0.00054439131 -0.00059533507 -389.12034 0 603600 -389.12034 -389.12034 -5.0795247e-05 -0.00052023645 0.00016607999 0.00020177072 -389.12034 0 603700 -389.12034 -389.12034 6.5295597e-08 -3.8634445e-06 2.2935906e-06 1.7657407e-06 -389.12034 0 603800 -389.12034 -389.12034 2.9172127e-09 -7.7674788e-09 9.4720548e-09 7.047062e-09 -389.12034 0 603900 -389.12034 -389.12034 6.4476204e-10 6.1785318e-09 8.9589071e-11 -4.3338348e-09 -389.12034 0 603909 -389.12034 -389.12034 -4.0173128e-09 -6.4509272e-09 -8.996416e-10 -4.7013696e-09 -389.12034 0 Loop time of 0.614109 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.116740816 -389.120344731 -389.120344731 Force two-norm initial, final = 0.724324 1.00662e-11 Force max component initial, final = 0.675199 7.66203e-12 Final line search alpha, max atom move = 1 7.66203e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49801 | 0.49801 | 0.49801 | 0.0 | 81.09 Neigh | 0.029337 | 0.029337 | 0.029337 | 0.0 | 4.78 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 3.51 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.13 Other | | 0.06422 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603909 -389.04685 -389.04685 244.52512 68.285025 128.50968 536.78064 -389.04685 0 604000 -389.05001 -389.05001 10.955802 15.728381 7.4741262 9.6648998 -389.05001 0 604100 -389.05003 -389.05003 0.31858796 0.55257664 0.074900387 0.32828685 -389.05003 0 604200 -389.05003 -389.05003 1.337074 2.1898014 0.88370665 0.93771399 -389.05003 0 604300 -389.05003 -389.05003 0.016080293 0.033181388 0.0073073182 0.0077521715 -389.05003 0 604400 -389.05003 -389.05003 -0.00037892124 0.0032455829 -0.0066314968 0.0022491502 -389.05003 0 604500 -389.05003 -389.05003 -8.2624351e-05 -0.00011540444 0.00045749219 -0.0005899608 -389.05003 0 604600 -389.05003 -389.05003 -1.1681435e-05 -7.41904e-06 -1.8705819e-05 -8.9194449e-06 -389.05003 0 604676 -389.05003 -389.05003 1.482572e-07 1.7365236e-07 1.9316311e-07 7.7956112e-08 -389.05003 0 Loop time of 0.496732 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046851749 -389.050033399 -389.050033399 Force two-norm initial, final = 0.68676 3.29693e-10 Force max component initial, final = 0.637511 2.29512e-10 Final line search alpha, max atom move = 1 2.29512e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40579 | 0.40579 | 0.40579 | 0.0 | 81.69 Neigh | 0.022296 | 0.022296 | 0.022296 | 0.0 | 4.49 Comm | 0.016904 | 0.016904 | 0.016904 | 0.0 | 3.40 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.14 Other | | 0.05093 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604676 -388.98956 -388.98956 206.44201 58.7536 94.163017 466.40941 -388.98956 0 604700 -388.99168 -388.99168 5.4940359 4.1346369 -2.4675589 14.81503 -388.99168 0 604800 -388.99196 -388.99196 -0.55924696 -0.88461177 -0.84971905 0.056589935 -388.99196 0 604900 -388.99196 -388.99196 -0.2704823 -0.62245624 -0.44437713 0.25538646 -388.99196 0 605000 -388.99196 -388.99196 -0.40197758 -0.38818123 -0.33129136 -0.48646016 -388.99196 0 605100 -388.99196 -388.99196 -0.17196539 -0.079276642 -0.22093331 -0.21568621 -388.99196 0 605200 -388.99196 -388.99196 0.086913702 0.15536556 0.097512805 0.0078627373 -388.99196 0 605300 -388.99196 -388.99196 0.0078151398 0.066186997 0.064024162 -0.10676574 -388.99196 0 605400 -388.99196 -388.99196 -0.20229963 -0.42484158 0.5937743 -0.77583162 -388.99196 0 605500 -388.99196 -388.99196 -0.13144328 -0.22202253 -0.0031319527 -0.16917535 -388.99196 0 605600 -388.99196 -388.99196 -0.026992692 -0.043984087 -0.041690097 0.0046961083 -388.99196 0 605678 -388.99196 -388.99196 -0.001198 -0.0012658204 -0.000605893 -0.0017222865 -388.99196 0 Loop time of 0.624396 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989564349 -388.991959018 -388.991959018 Force two-norm initial, final = 0.590692 6.3372e-06 Force max component initial, final = 0.554145 2.04607e-06 Final line search alpha, max atom move = 1 2.04607e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51854 | 0.51854 | 0.51854 | 0.0 | 83.05 Neigh | 0.019404 | 0.019404 | 0.019404 | 0.0 | 3.11 Comm | 0.020832 | 0.020832 | 0.020832 | 0.0 | 3.34 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.14 Other | | 0.06457 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605678 -388.94613 -388.94613 194.7688 99.298169 65.204625 419.80359 -388.94613 0 605700 -388.94779 -388.94779 5.1997326 -21.28183 59.510104 -22.629076 -388.94779 0 605800 -388.94802 -388.94802 3.4297331 1.9906046 2.5505148 5.7480798 -388.94802 0 605900 -388.94802 -388.94802 0.2284856 0.34934943 -0.10150137 0.43760874 -388.94802 0 606000 -388.94802 -388.94802 0.5386059 0.053426012 0.9229306 0.6394611 -388.94802 0 606100 -388.94802 -388.94802 -0.18271472 -0.21086131 -0.31725449 -0.020028355 -388.94802 0 606200 -388.94802 -388.94802 -0.062552878 0.22254455 -0.08350977 -0.32669341 -388.94802 0 606300 -388.94802 -388.94802 0.010143691 0.0092874948 0.003039339 0.01810424 -388.94802 0 606400 -388.94802 -388.94802 -0.024958138 -0.02553156 -0.026284678 -0.023058175 -388.94802 0 606500 -388.94802 -388.94802 -4.4321033e-06 -1.7571862e-05 -8.6923249e-06 1.2967877e-05 -388.94802 0 606600 -388.94802 -388.94802 9.9754358e-09 -4.8928224e-08 1.6651659e-09 7.7189366e-08 -388.94802 0 606700 -388.94802 -388.94802 -7.300936e-09 -7.7072842e-09 -8.6281541e-09 -5.5673697e-09 -388.94802 0 606800 -388.94802 -388.94802 1.0009032e-08 1.4535273e-08 4.3575814e-09 1.1134243e-08 -388.94802 0 606874 -388.94802 -388.94802 9.1418752e-09 1.2715876e-08 6.0582909e-09 8.6514588e-09 -388.94802 0 Loop time of 0.774738 on 1 procs for 1196 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946133237 -388.948017265 -388.948017265 Force two-norm initial, final = 0.535133 2.04782e-11 Force max component initial, final = 0.498943 1.51169e-11 Final line search alpha, max atom move = 1 1.51169e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64616 | 0.64616 | 0.64616 | 0.0 | 83.40 Neigh | 0.017088 | 0.017088 | 0.017088 | 0.0 | 2.21 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 3.37 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.15 Other | | 0.08403 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 52 Dangerous builds = 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 : 606874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606874 -388.9164 -388.9164 140.81367 81.237026 26.09248 315.11149 -388.9164 0 606900 -388.91729 -388.91729 6.7808926 9.7434436 12.468216 -1.8689816 -388.91729 0 607000 -388.91743 -388.91743 -2.7037038 -2.9749881 -2.1003456 -3.0357777 -388.91743 0 607100 -388.91743 -388.91743 -0.23333674 0.1848744 -0.28341601 -0.60146859 -388.91743 0 607200 -388.91743 -388.91743 -0.41971775 -0.1686748 -0.3867546 -0.70372386 -388.91743 0 607300 -388.91743 -388.91743 -0.5368149 -0.54265205 -0.19743701 -0.87035566 -388.91743 0 607400 -388.91743 -388.91743 -0.0063240663 -0.032125135 0.011458366 0.0016945695 -388.91743 0 607500 -388.91743 -388.91743 -0.0099100361 -0.02001659 -0.025682721 0.015969202 -388.91743 0 607600 -388.91743 -388.91743 8.0791122e-05 -0.0059917254 0.0064432514 -0.00020915264 -388.91743 0 607700 -388.91743 -388.91743 3.1379685e-05 3.1935807e-05 3.0513203e-05 3.1690045e-05 -388.91743 0 607800 -388.91743 -388.91743 2.289375e-08 2.2499068e-08 2.1816662e-08 2.436552e-08 -388.91743 0 607900 -388.91743 -388.91743 7.3425274e-09 5.4190552e-08 -3.815183e-09 -2.8347787e-08 -388.91743 0 607910 -388.91743 -388.91743 -2.3648159e-09 1.9848244e-09 1.8155335e-09 -1.0894805e-08 -388.91743 0 Loop time of 0.650193 on 1 procs for 1036 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916402705 -388.91742855 -388.91742855 Force two-norm initial, final = 0.398985 1.43886e-11 Force max component initial, final = 0.374637 1.29519e-11 Final line search alpha, max atom move = 1 1.29519e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54 | 0.54 | 0.54 | 0.0 | 83.05 Neigh | 0.018807 | 0.018807 | 0.018807 | 0.0 | 2.89 Comm | 0.021848 | 0.021848 | 0.021848 | 0.0 | 3.36 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.14 Other | | 0.06844 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607910 -388.89874 -388.89874 98.97671 70.866765 6.6955537 219.36781 -388.89874 0 608000 -388.89919 -388.89919 -1.5990941 -2.3864189 -0.84623329 -1.56463 -388.89919 0 608100 -388.89919 -388.89919 -0.86623246 -0.81617905 -0.92737668 -0.85514165 -388.89919 0 608200 -388.89919 -388.89919 -0.47728375 -0.68890627 -0.010829013 -0.73211597 -388.89919 0 608300 -388.89919 -388.89919 0.43766919 0.6474985 0.18284663 0.48266245 -388.89919 0 608400 -388.89919 -388.89919 0.081598246 0.060636006 0.098942018 0.085216715 -388.89919 0 608500 -388.89919 -388.89919 0.082223853 0.090994265 0.083126478 0.072550816 -388.89919 0 608600 -388.89919 -388.89919 0.21248011 0.092340077 0.36829836 0.17680189 -388.89919 0 608700 -388.89919 -388.89919 0.0010221868 0.0061642359 -0.0013275326 -0.0017701429 -388.89919 0 608800 -388.89919 -388.89919 3.4002266e-06 3.7940186e-06 3.3954228e-06 3.0112384e-06 -388.89919 0 608885 -388.89919 -388.89919 -3.9816747e-07 -3.8989314e-07 -1.5687953e-07 -6.4772976e-07 -388.89919 0 Loop time of 0.62073 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.89873606 -388.899190656 -388.899190656 Force two-norm initial, final = 0.279738 9.2767e-10 Force max component initial, final = 0.260871 7.70234e-10 Final line search alpha, max atom move = 1 7.70234e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51487 | 0.51487 | 0.51487 | 0.0 | 82.95 Neigh | 0.018606 | 0.018606 | 0.018606 | 0.0 | 3.00 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 3.40 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.13 Other | | 0.06519 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608885 -388.89371 -388.89371 55.101982 33.016236 -0.32763499 132.61734 -388.89371 0 608900 -388.8938 -388.8938 21.147273 28.219162 12.021013 23.201646 -388.8938 0 609000 -388.89383 -388.89383 -0.10208789 -0.20272175 0.084479439 -0.18802135 -388.89383 0 609100 -388.89383 -388.89383 -0.91682581 -0.48147947 -1.7384295 -0.53056844 -388.89383 0 609200 -388.89383 -388.89383 -0.22721451 -0.39506993 -0.078679992 -0.20789361 -388.89383 0 609300 -388.89383 -388.89383 0.001005947 -0.050531928 0.044294584 0.0092551854 -388.89383 0 609400 -388.89383 -388.89383 0.00020825591 0.00019149455 0.00019482179 0.0002384514 -388.89383 0 609500 -388.89383 -388.89383 1.1767671e-07 3.8479633e-06 2.1394052e-06 -5.6343383e-06 -388.89383 0 609600 -388.89383 -388.89383 -2.5088794e-09 9.3023665e-09 -1.4148474e-08 -2.680531e-09 -388.89383 0 609688 -388.89383 -388.89383 8.0516122e-09 8.9867053e-09 1.98203e-08 -4.6521683e-09 -388.89383 0 Loop time of 0.486176 on 1 procs for 803 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.893706983 -388.893830915 -388.893830915 Force two-norm initial, final = 0.163858 2.70973e-11 Force max component initial, final = 0.157736 2.35786e-11 Final line search alpha, max atom move = 1 2.35786e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40262 | 0.40262 | 0.40262 | 0.0 | 82.81 Neigh | 0.014523 | 0.014523 | 0.014523 | 0.0 | 2.99 Comm | 0.016604 | 0.016604 | 0.016604 | 0.0 | 3.42 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.13 Other | | 0.05164 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609688 -388.90147 -388.90147 -8.5290566 -54.132231 -7.309967 35.855028 -388.90147 0 609700 -388.90151 -388.90151 -0.66044472 -1.9739524 -8.280995 8.2736133 -388.90151 0 609800 -388.90152 -388.90152 0.44783959 0.12085369 0.76987578 0.4527893 -388.90152 0 609900 -388.90152 -388.90152 0.037155082 0.041157507 0.106266 -0.035958263 -388.90152 0 610000 -388.90152 -388.90152 0.0095033223 0.016620808 0.0082662979 0.0036228607 -388.90152 0 610100 -388.90152 -388.90152 0.00024115543 0.00031562063 0.00036684802 4.0997642e-05 -388.90152 0 610200 -388.90152 -388.90152 3.9993588e-07 -8.2220838e-07 -5.123198e-07 2.5343358e-06 -388.90152 0 610300 -388.90152 -388.90152 -4.1503717e-08 -5.4751011e-08 -2.2679864e-08 -4.7080276e-08 -388.90152 0 610336 -388.90152 -388.90152 -1.4944619e-09 4.0505944e-10 -2.5055868e-09 -2.3828584e-09 -388.90152 0 Loop time of 0.382392 on 1 procs for 648 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901471671 -388.901517402 -388.901517402 Force two-norm initial, final = 0.0815818 5.50981e-12 Force max component initial, final = 0.0643918 2.98043e-12 Final line search alpha, max atom move = 1 2.98043e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32595 | 0.32595 | 0.32595 | 0.0 | 85.24 Neigh | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.47 Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 3.35 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.15 Other | | 0.04116 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 610336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610336 -388.9205 -388.9205 -40.047185 -62.040995 -16.292932 -41.807627 -388.9205 0 610400 -388.92071 -388.92071 -0.12360529 -0.045771118 -0.0057910147 -0.31925374 -388.92071 0 610500 -388.92071 -388.92071 0.042378881 0.013995776 0.053413729 0.059727139 -388.92071 0 610578 -388.92071 -388.92071 0.038343554 0.051471416 0.043422531 0.020136715 -388.92071 0 Loop time of 0.160927 on 1 procs for 242 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.920496196 -388.920705437 -388.920705437 Force two-norm initial, final = 0.106436 8.45378e-05 Force max component initial, final = 0.0737988 6.12276e-05 Final line search alpha, max atom move = 1 6.12276e-05 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13159 | 0.13159 | 0.13159 | 0.0 | 81.77 Neigh | 0.0066161 | 0.0066161 | 0.0066161 | 0.0 | 4.11 Comm | 0.005517 | 0.005517 | 0.005517 | 0.0 | 3.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.13 Other | | 0.01696 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 610578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610578 -388.95047 -388.95047 -77.9557 -77.703264 -34.374739 -121.7891 -388.95047 0 610600 -388.95102 -388.95102 -25.588585 -18.794392 -29.010899 -28.960464 -388.95102 0 610700 -388.95104 -388.95104 2.0884579 -0.9327349 5.5281296 1.6699791 -388.95104 0 610800 -388.95105 -388.95105 1.8951245 1.1275096 1.4195692 3.1382947 -388.95105 0 610900 -388.95105 -388.95105 1.1135257 -0.63097736 2.2212126 1.7503417 -388.95105 0 611000 -388.95105 -388.95105 0.0065142775 0.018949321 -0.0024651693 0.0030586804 -388.95105 0 611100 -388.95105 -388.95105 0.00028850195 0.00036364243 0.00016086933 0.00034099408 -388.95105 0 611200 -388.95105 -388.95105 3.0553158e-06 5.3262044e-07 2.9275172e-06 5.7058099e-06 -388.95105 0 611300 -388.95105 -388.95105 3.7950446e-06 4.2750873e-06 2.9203244e-06 4.189722e-06 -388.95105 0 611400 -388.95105 -388.95105 1.442758e-11 3.0234188e-09 -2.486509e-09 -4.9362714e-10 -388.95105 0 611443 -388.95105 -388.95105 -9.0696672e-09 -8.2300203e-09 -1.1994317e-08 -6.9846639e-09 -388.95105 0 Loop time of 0.530376 on 1 procs for 865 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950472091 -388.951050465 -388.951050465 Force two-norm initial, final = 0.196088 1.93805e-11 Force max component initial, final = 0.14486 1.42637e-11 Final line search alpha, max atom move = 1 1.42637e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44598 | 0.44598 | 0.44598 | 0.0 | 84.09 Neigh | 0.010396 | 0.010396 | 0.010396 | 0.0 | 1.96 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 3.29 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.15 Other | | 0.05564 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611443 -388.99257 -388.99257 -112.61405 -74.646246 -58.27844 -204.91747 -388.99257 0 611500 -388.99362 -388.99362 -0.95228925 -1.7679449 2.6216147 -3.7105376 -388.99362 0 611600 -388.99362 -388.99362 -1.7844695 -3.0444464 0.059987073 -2.3689492 -388.99362 0 611700 -388.99363 -388.99363 -1.4669529 -1.1571298 -0.57851669 -2.6652122 -388.99363 0 611800 -388.99363 -388.99363 -1.6239189 -10.515963 -1.5473659 7.191572 -388.99363 0 611900 -388.99363 -388.99363 0.07496175 0.10216762 -0.21172164 0.33443927 -388.99363 0 612000 -388.99363 -388.99363 0.0014103725 0.0033656761 0.0004024929 0.00046294847 -388.99363 0 612100 -388.99363 -388.99363 3.2469725e-06 4.0375225e-07 3.0879272e-06 6.2492381e-06 -388.99363 0 612200 -388.99363 -388.99363 5.8306097e-08 1.9390718e-08 9.0835368e-08 6.4692205e-08 -388.99363 0 612250 -388.99363 -388.99363 1.2357803e-08 9.7926767e-09 1.3961271e-08 1.3319462e-08 -388.99363 0 Loop time of 0.494522 on 1 procs for 807 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992571894 -388.993631043 -388.993631043 Force two-norm initial, final = 0.290423 3.33086e-11 Force max component initial, final = 0.2437 1.65996e-11 Final line search alpha, max atom move = 1 1.65996e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41267 | 0.41267 | 0.41267 | 0.0 | 83.45 Neigh | 0.013306 | 0.013306 | 0.013306 | 0.0 | 2.69 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 3.32 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.14 Other | | 0.05132 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 612250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612250 -389.0456 -389.0456 -151.90604 -86.485877 -83.529778 -285.70245 -389.0456 0 612300 -389.04722 -389.04722 -1.202402 3.8763151 0.32778988 -7.811311 -389.04722 0 612400 -389.04728 -389.04728 0.52118896 0.66490695 0.58383223 0.31482769 -389.04728 0 612500 -389.04728 -389.04728 0.70712164 -0.067585057 1.4225173 0.76643268 -389.04728 0 612600 -389.04728 -389.04728 0.36318375 0.64101422 0.19023581 0.25830121 -389.04728 0 612700 -389.04728 -389.04728 0.04878967 0.079688435 0.01070552 0.055975056 -389.04728 0 612800 -389.04728 -389.04728 9.2842818e-06 0.0001304591 -0.00010695244 4.3461813e-06 -389.04728 0 612900 -389.04728 -389.04728 9.9970825e-06 5.9107368e-06 1.3908267e-05 1.0172244e-05 -389.04728 0 613000 -389.04728 -389.04728 8.5218936e-09 3.8639458e-09 9.189424e-09 1.2512311e-08 -389.04728 0 613054 -389.04728 -389.04728 -2.2057148e-09 -2.4881111e-09 7.5103636e-09 -1.1639397e-08 -389.04728 0 Loop time of 0.511974 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045603247 -389.047279798 -389.047279798 Force two-norm initial, final = 0.392677 1.68964e-11 Force max component initial, final = 0.339707 1.38392e-11 Final line search alpha, max atom move = 1 1.38392e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4171 | 0.4171 | 0.4171 | 0.0 | 81.47 Neigh | 0.023194 | 0.023194 | 0.023194 | 0.0 | 4.53 Comm | 0.017803 | 0.017803 | 0.017803 | 0.0 | 3.48 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.15 Other | | 0.05299 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 70 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613054 -389.10731 -389.10731 -213.27296 -126.50414 -102.36313 -410.95161 -389.10731 0 613100 -389.10993 -389.10993 -13.552145 -12.540807 -16.958172 -11.157457 -389.10993 0 613200 -389.11003 -389.11003 1.6657386 0.35019309 4.1079274 0.53909516 -389.11003 0 613300 -389.11004 -389.11004 2.0900675 2.8506477 3.4083535 0.011201356 -389.11004 0 613400 -389.11004 -389.11004 1.5105506 2.9113685 0.45188416 1.1683993 -389.11004 0 613500 -389.11004 -389.11004 0.16902001 0.19890502 -0.26237228 0.57052728 -389.11004 0 613600 -389.11004 -389.11004 -0.00065662755 -0.0010197424 -0.00035812161 -0.00059201866 -389.11004 0 613700 -389.11004 -389.11004 -1.2200934e-06 -7.0855217e-07 -9.9446179e-07 -1.9572661e-06 -389.11004 0 613800 -389.11004 -389.11004 2.6387795e-07 1.9856986e-07 2.5328887e-07 3.3977512e-07 -389.11004 0 613900 -389.11004 -389.11004 1.5951479e-09 1.9489117e-09 -7.6500507e-09 1.0486583e-08 -389.11004 0 613945 -389.11004 -389.11004 1.5128149e-08 1.0363093e-08 1.5603931e-08 1.9417423e-08 -389.11004 0 Loop time of 0.597254 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107305521 -389.110039743 -389.110039743 Force two-norm initial, final = 0.549969 3.22444e-11 Force max component initial, final = 0.488503 2.30821e-11 Final line search alpha, max atom move = 1 2.30821e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47748 | 0.47748 | 0.47748 | 0.0 | 79.95 Neigh | 0.036237 | 0.036237 | 0.036237 | 0.0 | 6.07 Comm | 0.02123 | 0.02123 | 0.02123 | 0.0 | 3.55 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.14 Other | | 0.06133 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 97 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613945 -389.17529 -389.17529 -222.25685 -110.87349 -83.266161 -472.63089 -389.17529 0 614000 -389.1784 -389.1784 13.083567 15.212821 15.062935 8.9749465 -389.1784 0 614100 -389.17853 -389.17853 0.10920516 -0.1350775 0.1756914 0.2870016 -389.17853 0 614200 -389.17853 -389.17853 -0.035757289 0.1387609 0.065419306 -0.31145207 -389.17853 0 614300 -389.17853 -389.17853 0.084243569 -0.44952434 0.12859381 0.57366123 -389.17853 0 614400 -389.17853 -389.17853 0.005396676 0.012981941 -0.0019476336 0.0051557209 -389.17853 0 614500 -389.17853 -389.17853 4.8285346e-05 5.2377946e-05 4.6796902e-05 4.568119e-05 -389.17853 0 614600 -389.17853 -389.17853 3.0229731e-07 2.8741505e-07 3.6564633e-07 2.5383054e-07 -389.17853 0 Loop time of 0.415907 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17529384 -389.17852809 -389.17852809 Force two-norm initial, final = 0.610833 6.43563e-10 Force max component initial, final = 0.561612 4.34291e-10 Final line search alpha, max atom move = 1 4.34291e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33252 | 0.33252 | 0.33252 | 0.0 | 79.95 Neigh | 0.026114 | 0.026114 | 0.026114 | 0.0 | 6.28 Comm | 0.014674 | 0.014674 | 0.014674 | 0.0 | 3.53 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.14 Other | | 0.04188 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614600 -389.24262 -389.24262 -221.93429 -110.99354 -53.377922 -501.43142 -389.24262 0 614700 -389.24606 -389.24606 -0.20452333 -0.47366151 -0.27002015 0.13011168 -389.24606 0 614800 -389.24606 -389.24606 -0.029731638 -0.0096829631 -0.085336869 0.0058249178 -389.24606 0 614900 -389.24606 -389.24606 -0.16032852 -0.1294906 -0.2149727 -0.13652225 -389.24606 0 615000 -389.24606 -389.24606 -0.00064150858 -0.0061460787 0.0019478736 0.0022736793 -389.24606 0 615100 -389.24606 -389.24606 -1.3068303e-05 0.00012036437 -0.00054232295 0.00038275367 -389.24606 0 615200 -389.24606 -389.24606 -1.9004158e-07 -4.8884714e-06 -1.1099313e-07 4.4293398e-06 -389.24606 0 615300 -389.24606 -389.24606 3.3747268e-08 2.1013197e-08 5.1213729e-08 2.9014878e-08 -389.24606 0 615335 -389.24606 -389.24606 -5.8934037e-09 -1.1717548e-09 -1.2065499e-08 -4.4429573e-09 -389.24606 0 Loop time of 0.616566 on 1 procs for 735 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242619484 -389.246062244 -389.246062244 Force two-norm initial, final = 0.638543 1.55248e-11 Force max component initial, final = 0.595612 1.43248e-11 Final line search alpha, max atom move = 1 1.43248e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51555 | 0.51555 | 0.51555 | 0.0 | 83.62 Neigh | 0.024341 | 0.024341 | 0.024341 | 0.0 | 3.95 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 2.72 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.11 Other | | 0.05912 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615335 -389.30239 -389.30239 -205.78241 -98.489356 -24.501948 -494.35593 -389.30239 0 615400 -389.30553 -389.30553 -15.995893 -13.529402 -3.624952 -30.833325 -389.30553 0 615500 -389.30557 -389.30557 -3.7784989 -1.8607631 -6.9062453 -2.5684883 -389.30557 0 615600 -389.30559 -389.30559 -4.3924673 -5.3958313 -7.040707 -0.74086341 -389.30559 0 615700 -389.3056 -389.3056 -0.54708467 -0.86701961 -1.8576035 1.0833691 -389.3056 0 615800 -389.30561 -389.30561 1.1721798 -0.29080518 0.63213808 3.1752064 -389.30561 0 615900 -389.30561 -389.30561 1.0665073 -0.066801546 1.4502299 1.8160935 -389.30561 0 616000 -389.30561 -389.30561 0.79603732 -0.078949281 0.86375403 1.6033072 -389.30561 0 616100 -389.30561 -389.30561 -0.0085626506 -0.01723391 -0.1039208 0.095466762 -389.30561 0 616200 -389.30561 -389.30561 -0.00057252942 -0.0019832152 -0.00077271192 0.0010383388 -389.30561 0 616300 -389.30561 -389.30561 -6.827523e-06 -5.2394818e-06 -1.3171777e-05 -2.0713102e-06 -389.30561 0 616400 -389.30561 -389.30561 -2.6613571e-08 -8.307516e-08 2.5326642e-07 -2.5003197e-07 -389.30561 0 616500 -389.30561 -389.30561 9.0622178e-09 1.8430794e-08 1.1170277e-09 7.6388313e-09 -389.30561 0 616554 -389.30561 -389.30561 1.8434687e-08 -1.6808466e-10 2.9021826e-08 2.6450319e-08 -389.30561 0 Loop time of 1.26866 on 1 procs for 1219 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302386332 -389.305614187 -389.305614187 Force two-norm initial, final = 0.622037 4.66942e-11 Force max component initial, final = 0.586992 3.44437e-11 Final line search alpha, max atom move = 1 3.44437e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97017 | 0.97017 | 0.97017 | 0.0 | 76.47 Neigh | 0.06421 | 0.06421 | 0.06421 | 0.0 | 5.06 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 2.34 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.013435 | 0.013435 | 0.013435 | 0.0 | 1.06 Other | | 0.1909 | | | 15.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616554 -389.34814 -389.34814 -194.08309 -104.01172 -7.2229914 -471.01457 -389.34814 0 616600 -389.35085 -389.35085 -24.42711 0.36279707 -22.748801 -50.895327 -389.35085 0 616700 -389.35097 -389.35097 -0.070884898 0.033715955 0.13870596 -0.38507661 -389.35097 0 616800 -389.35097 -389.35097 0.08101326 0.065769219 0.088922803 0.088347759 -389.35097 0 616900 -389.35097 -389.35097 -5.7334741e-05 -0.00023209348 0.00057712277 -0.00051703352 -389.35097 0 617000 -389.35097 -389.35097 -3.5663861e-08 5.0737609e-07 5.6471778e-07 -1.1790855e-06 -389.35097 0 617100 -389.35097 -389.35097 -3.1696089e-09 -4.6101684e-09 -5.5224795e-09 6.2382115e-10 -389.35097 0 617182 -389.35097 -389.35097 -2.3951414e-09 -2.5839719e-09 -3.0119553e-09 -1.5894969e-09 -389.35097 0 Loop time of 0.427466 on 1 procs for 628 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348139794 -389.350968762 -389.350968762 Force two-norm initial, final = 0.591268 5.18992e-12 Force max component initial, final = 0.559082 3.57338e-12 Final line search alpha, max atom move = 1 3.57338e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34828 | 0.34828 | 0.34828 | 0.0 | 81.48 Neigh | 0.016452 | 0.016452 | 0.016452 | 0.0 | 3.85 Comm | 0.015065 | 0.015065 | 0.015065 | 0.0 | 3.52 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.13 Other | | 0.047 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617182 -389.37263 -389.37263 -117.13718 -81.866468 13.704321 -283.24941 -389.37263 0 617200 -389.37325 -389.37325 -17.743885 -7.2375244 -26.120051 -19.874081 -389.37325 0 617300 -389.37339 -389.37339 -1.2978454 2.8841325 -2.9426933 -3.8349755 -389.37339 0 617400 -389.37339 -389.37339 0.026560754 -0.57689047 0.11790062 0.53867212 -389.37339 0 617500 -389.37339 -389.37339 -0.032473387 -0.19721342 0.16614355 -0.066350289 -389.37339 0 617600 -389.37339 -389.37339 0.0026959058 -0.0006879664 0.0098045342 -0.0010288505 -389.37339 0 617700 -389.37339 -389.37339 5.0016111e-06 5.8309781e-06 6.1824642e-06 2.9913911e-06 -389.37339 0 617800 -389.37339 -389.37339 -3.6234441e-09 2.6920439e-08 -1.8225199e-08 -1.9565572e-08 -389.37339 0 617900 -389.37339 -389.37339 -2.0797713e-08 -1.3564384e-08 -3.1603958e-08 -1.7224798e-08 -389.37339 0 617915 -389.37339 -389.37339 5.7443152e-10 -1.2559153e-09 3.6176693e-09 -6.3845936e-10 -389.37339 0 Loop time of 0.533505 on 1 procs for 733 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37263385 -389.373390006 -389.373390006 Force two-norm initial, final = 0.358312 5.12305e-12 Force max component initial, final = 0.336095 4.29142e-12 Final line search alpha, max atom move = 1 4.29142e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43131 | 0.43131 | 0.43131 | 0.0 | 80.84 Neigh | 0.014908 | 0.014908 | 0.014908 | 0.0 | 2.79 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 3.28 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.14 Other | | 0.06891 | | | 12.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617915 -389.36032 -389.36032 46.488318 5.0510353 49.071716 85.342204 -389.36032 0 618000 -389.36059 -389.36059 1.0913673 -0.34928696 1.7026296 1.9207593 -389.36059 0 618100 -389.36059 -389.36059 0.72719845 0.12649259 1.0165113 1.0385914 -389.36059 0 618200 -389.36059 -389.36059 0.4999863 -0.0038780399 0.79948841 0.70434853 -389.36059 0 618300 -389.36059 -389.36059 0.12514243 0.11762457 0.13078529 0.12701742 -389.36059 0 618400 -389.36059 -389.36059 0.00018597479 0.0025683738 -0.0015618754 -0.00044857411 -389.36059 0 618500 -389.36059 -389.36059 3.0437006e-05 1.2570316e-05 3.3360857e-05 4.5379846e-05 -389.36059 0 618600 -389.36059 -389.36059 3.2016818e-07 5.8760949e-07 2.0727545e-07 1.6561961e-07 -389.36059 0 618657 -389.36059 -389.36059 -6.4914771e-09 -8.4633446e-09 -4.9391581e-09 -6.0719285e-09 -389.36059 0 Loop time of 0.557705 on 1 procs for 742 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360317995 -389.360590809 -389.360590809 Force two-norm initial, final = 0.133759 1.48127e-11 Force max component initial, final = 0.101247 1.00419e-11 Final line search alpha, max atom move = 1 1.00419e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46816 | 0.46816 | 0.46816 | 0.0 | 83.94 Neigh | 0.0025144 | 0.0025144 | 0.0025144 | 0.0 | 0.45 Comm | 0.016099 | 0.016099 | 0.016099 | 0.0 | 2.89 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.13 Other | | 0.07008 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618657 -389.31069 -389.31069 219.5758 126.42193 91.927762 440.3777 -389.31069 0 618700 -389.3136 -389.3136 2.7765033 -2.3263531 7.0314088 3.6244541 -389.3136 0 618800 -389.31368 -389.31368 -4.9333987 -3.555016 -4.2361209 -7.0090592 -389.31368 0 618900 -389.31369 -389.31369 -3.9450331 -5.8146813 -4.0687087 -1.9517092 -389.31369 0 619000 -389.31369 -389.31369 -1.6303823 -2.3322946 -1.2105091 -1.3483432 -389.31369 0 619100 -389.3137 -389.3137 -0.29865953 -0.32831699 -0.21937597 -0.34828562 -389.3137 0 619200 -389.3137 -389.3137 -0.030288995 -0.028796926 -0.033495256 -0.028574802 -389.3137 0 619300 -389.3137 -389.3137 -0.053475799 -0.0045959989 -0.17489094 0.019059545 -389.3137 0 619400 -389.3137 -389.3137 -0.00080019557 0.0023476992 -0.0033948626 -0.0013534233 -389.3137 0 619500 -389.3137 -389.3137 -7.0587982e-05 -6.5083001e-05 -3.2980885e-05 -0.00011370006 -389.3137 0 619600 -389.3137 -389.3137 3.6361977e-09 6.8909295e-09 5.9581511e-09 -1.9404875e-09 -389.3137 0 619605 -389.3137 -389.3137 -5.1109258e-09 -4.2642267e-09 -8.5354229e-09 -2.5331278e-09 -389.3137 0 Loop time of 0.756487 on 1 procs for 948 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310691644 -389.313701557 -389.313701557 Force two-norm initial, final = 0.58933 1.23126e-11 Force max component initial, final = 0.522477 1.0129e-11 Final line search alpha, max atom move = 1 1.0129e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62467 | 0.62467 | 0.62467 | 0.0 | 82.58 Neigh | 0.021741 | 0.021741 | 0.021741 | 0.0 | 2.87 Comm | 0.022357 | 0.022357 | 0.022357 | 0.0 | 2.96 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.13 Other | | 0.0866 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619605 -389.23447 -389.23447 267.83531 155.96227 91.904164 555.63948 -389.23447 0 619700 -389.23914 -389.23914 4.862752 0.04952388 7.3076641 7.231068 -389.23914 0 619800 -389.23915 -389.23915 0.036650245 0.076375539 0.182535 -0.1489598 -389.23915 0 619900 -389.23915 -389.23915 0.1063653 0.013996542 0.059858322 0.24524103 -389.23915 0 620000 -389.23915 -389.23915 0.18099128 0.20236137 0.306539 0.034073461 -389.23915 0 620100 -389.23915 -389.23915 0.0031289961 0.016551778 0.0042768858 -0.011441676 -389.23915 0 620200 -389.23915 -389.23915 -1.3608701e-05 -2.2073842e-05 -1.8618166e-05 -1.3409532e-07 -389.23915 0 620300 -389.23915 -389.23915 5.5859035e-06 5.1532125e-06 8.0872326e-06 3.5172653e-06 -389.23915 0 620304 -389.23915 -389.23915 -8.2573882e-07 3.4282339e-06 -8.1211857e-07 -5.0933318e-06 -389.23915 0 Loop time of 0.835247 on 1 procs for 699 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234472945 -389.239146005 -389.239146005 Force two-norm initial, final = 0.738979 7.42593e-09 Force max component initial, final = 0.659415 6.04409e-09 Final line search alpha, max atom move = 1 6.04409e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68544 | 0.68544 | 0.68544 | 0.0 | 82.06 Neigh | 0.023513 | 0.023513 | 0.023513 | 0.0 | 2.82 Comm | 0.018113 | 0.018113 | 0.018113 | 0.0 | 2.17 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.08 Other | | 0.1073 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620304 -389.13927 -389.13927 296.93021 146.19059 84.60437 659.99568 -389.13927 0 620400 -389.14529 -389.14529 -3.1347017 -4.2483136 -1.3842596 -3.771532 -389.14529 0 620500 -389.14531 -389.14531 -1.3116144 -0.51900691 -1.9708103 -1.4450261 -389.14531 0 620600 -389.14531 -389.14531 -0.91003107 -1.9336994 -0.31343069 -0.48296311 -389.14531 0 620700 -389.14531 -389.14531 0.023409431 0.25376204 0.074684376 -0.25821813 -389.14531 0 620800 -389.14531 -389.14531 0.0040323705 0.006354921 0.0012188385 0.0045233522 -389.14531 0 620900 -389.14531 -389.14531 1.353573e-06 -1.9105814e-05 -3.94388e-06 2.7110414e-05 -389.14531 0 621000 -389.14531 -389.14531 -9.5855021e-07 -8.1632209e-07 -9.5679222e-07 -1.1025363e-06 -389.14531 0 621064 -389.14531 -389.14531 5.1649799e-08 -4.4119316e-07 4.4354159e-07 1.5260097e-07 -389.14531 0 Loop time of 1.03336 on 1 procs for 760 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.139268274 -389.145307628 -389.145307628 Force two-norm initial, final = 0.857437 7.83898e-10 Force max component initial, final = 0.783534 5.26775e-10 Final line search alpha, max atom move = 1 5.26775e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83761 | 0.83761 | 0.83761 | 0.0 | 81.06 Neigh | 0.049677 | 0.049677 | 0.049677 | 0.0 | 4.81 Comm | 0.034357 | 0.034357 | 0.034357 | 0.0 | 3.32 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.07 Other | | 0.1108 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621064 -389.03508 -389.03508 333.75253 157.96012 101.09805 742.19943 -389.03508 0 621100 -389.04204 -389.04204 -28.314854 -17.938836 -22.84465 -44.161076 -389.04204 0 621200 -389.04233 -389.04233 -1.4911514 -0.29425914 -2.4708535 -1.7083417 -389.04233 0 621300 -389.04234 -389.04234 0.67248415 -0.34464765 1.0592237 1.3028764 -389.04234 0 621400 -389.04234 -389.04234 0.11694814 0.31050486 0.022672487 0.017667092 -389.04234 0 621500 -389.04234 -389.04234 -0.00086714128 0.0056948153 -0.0015890621 -0.0067071771 -389.04234 0 621600 -389.04234 -389.04234 -0.0015803804 -0.0014006221 -0.0022089314 -0.0011315877 -389.04234 0 621700 -389.04234 -389.04234 -6.5281324e-08 -7.5853296e-07 -3.9794726e-08 6.0248372e-07 -389.04234 0 621800 -389.04234 -389.04234 -1.1439192e-07 -1.124043e-07 -3.1321135e-08 -1.9945034e-07 -389.04234 0 621900 -389.04234 -389.04234 1.3765458e-08 2.8786266e-08 1.1495363e-08 1.0147433e-09 -389.04234 0 621909 -389.04234 -389.04234 -4.5210662e-09 1.2869972e-08 -2.3821072e-09 -2.4051064e-08 -389.04234 0 Loop time of 0.913003 on 1 procs for 845 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035075706 -389.042338204 -389.042338204 Force two-norm initial, final = 0.957772 3.2933e-11 Force max component initial, final = 0.88149 2.85609e-11 Final line search alpha, max atom move = 1 2.85609e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72482 | 0.72482 | 0.72482 | 0.0 | 79.39 Neigh | 0.064293 | 0.064293 | 0.064293 | 0.0 | 7.04 Comm | 0.027637 | 0.027637 | 0.027637 | 0.0 | 3.03 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.09 Other | | 0.09531 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621909 -388.93197 -388.93197 381.08593 220.83087 120.86043 801.56649 -388.93197 0 622000 -388.94011 -388.94011 -13.316523 3.512019 -8.5739731 -34.887616 -388.94011 0 622100 -388.94018 -388.94018 0.77535024 1.3658479 0.75352068 0.2066821 -388.94018 0 622200 -388.94018 -388.94018 1.6803883 4.3180208 -0.044549732 0.76769375 -388.94018 0 622300 -388.94018 -388.94018 -0.19257849 0.44261818 -0.364533 -0.65582064 -388.94018 0 622400 -388.94018 -388.94018 0.034460731 0.031628884 0.030217409 0.041535901 -388.94018 0 622500 -388.94018 -388.94018 -0.00037985331 -0.00053824461 -0.00033669713 -0.00026461819 -388.94018 0 622582 -388.94018 -388.94018 1.1303999e-07 -1.3935142e-05 -7.7307864e-06 2.2005048e-05 -388.94018 0 Loop time of 0.572955 on 1 procs for 673 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931974758 -388.940181187 -388.940181187 Force two-norm initial, final = 1.04446 4.31043e-08 Force max component initial, final = 0.952486 2.61461e-08 Final line search alpha, max atom move = 1 2.61461e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47166 | 0.47166 | 0.47166 | 0.0 | 82.32 Neigh | 0.030817 | 0.030817 | 0.030817 | 0.0 | 5.38 Comm | 0.017708 | 0.017708 | 0.017708 | 0.0 | 3.09 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.12 Other | | 0.05199 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622582 -388.8954 -388.8954 188.90434 43.554134 130.42745 392.73144 -388.8954 0 622600 -388.89694 -388.89694 68.592469 94.486049 48.764572 62.526788 -388.89694 0 622700 -388.8972 -388.8972 4.9708533 4.9108269 5.4263139 4.5754192 -388.8972 0 622800 -388.8972 -388.8972 0.0012019867 0.10074712 -0.23743982 0.14029866 -388.8972 0 622900 -388.8972 -388.8972 -0.027580475 -0.029701068 -0.041415022 -0.011625335 -388.8972 0 623000 -388.8972 -388.8972 -4.2311555e-07 -1.302727e-06 -2.6433002e-06 2.6766806e-06 -388.8972 0 623100 -388.8972 -388.8972 7.9429673e-08 1.9115208e-08 1.4851612e-07 7.0657696e-08 -388.8972 0 623200 -388.8972 -388.8972 -1.0849631e-08 -1.7611763e-08 -6.8968154e-09 -8.0403146e-09 -388.8972 0 623278 -388.8972 -388.8972 2.6019308e-09 1.9921366e-09 2.7285628e-09 3.0850929e-09 -388.8972 0 Loop time of 0.480212 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.895398903 -388.897203656 -388.897203656 Force two-norm initial, final = 0.51093 6.22828e-12 Force max component initial, final = 0.466966 3.66806e-12 Final line search alpha, max atom move = 1 3.66806e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38885 | 0.38885 | 0.38885 | 0.0 | 80.97 Neigh | 0.021672 | 0.021672 | 0.021672 | 0.0 | 4.51 Comm | 0.017014 | 0.017014 | 0.017014 | 0.0 | 3.54 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.14 Other | | 0.05186 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623278 -388.79524 -388.79524 396.50348 272.65815 121.95137 794.90091 -388.79524 0 623300 -388.80275 -388.80275 -87.973486 79.89142 -40.288004 -303.52387 -388.80275 0 623400 -388.80385 -388.80385 -7.6255062 -10.313934 -10.688083 -1.8745016 -388.80385 0 623500 -388.80387 -388.80387 -1.696307 -2.0971734 -0.73387103 -2.2578765 -388.80387 0 623600 -388.80388 -388.80388 -1.6664853 -1.5113635 -2.4508592 -1.0372332 -388.80388 0 623700 -388.80389 -388.80389 -1.1647638 0.5257338 -1.4865602 -2.533465 -388.80389 0 623800 -388.80389 -388.80389 -0.48031399 -1.1056883 0.058316955 -0.39357065 -388.80389 0 623900 -388.80389 -388.80389 -0.13998439 0.010024483 -0.27015012 -0.15982752 -388.80389 0 624000 -388.80389 -388.80389 0.009451597 0.014793605 0.012490899 0.0010702866 -388.80389 0 624100 -388.80389 -388.80389 1.0841238e-06 4.8359024e-06 4.5305456e-07 -2.0365855e-06 -388.80389 0 624200 -388.80389 -388.80389 -8.9120151e-10 -7.2956787e-09 1.5848156e-08 -1.1226082e-08 -388.80389 0 624300 -388.80389 -388.80389 -7.2982049e-09 -8.0414506e-09 -6.9398067e-09 -6.9133576e-09 -388.80389 0 624357 -388.80389 -388.80389 1.5257408e-09 -2.8514816e-09 -3.5290917e-09 1.0957796e-08 -388.80389 0 Loop time of 0.800485 on 1 procs for 1079 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.795241082 -388.803885848 -388.803885848 Force two-norm initial, final = 1.05196 1.50495e-11 Force max component initial, final = 0.94547 1.3033e-11 Final line search alpha, max atom move = 1 1.3033e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63138 | 0.63138 | 0.63138 | 0.0 | 78.87 Neigh | 0.048018 | 0.048018 | 0.048018 | 0.0 | 6.00 Comm | 0.042459 | 0.042459 | 0.042459 | 0.0 | 5.30 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.03 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.13 Other | | 0.07737 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624357 -388.71671 -388.71671 380.9094 289.19835 112.88224 740.64761 -388.71671 0 624400 -388.72435 -388.72435 25.164687 46.308446 -2.3153517 31.500966 -388.72435 0 624500 -388.72472 -388.72472 17.270031 39.937416 0.97160365 10.901073 -388.72472 0 624600 -388.72478 -388.72478 7.3994379 9.6214134 -0.27422668 12.851127 -388.72478 0 624700 -388.72482 -388.72482 3.678533 -2.1680008 4.4113361 8.7922635 -388.72482 0 624800 -388.72484 -388.72484 1.3355644 2.7171597 1.8584777 -0.56894436 -388.72484 0 624900 -388.72484 -388.72484 0.93980506 0.83220668 1.0338787 0.95332978 -388.72484 0 625000 -388.72484 -388.72484 0.79197266 0.69705859 1.3930407 0.28581874 -388.72484 0 625100 -388.72484 -388.72484 0.95113729 1.1644582 0.82244727 0.86650636 -388.72484 0 625200 -388.72484 -388.72484 4.3367059e-05 -3.6677845e-05 9.1311945e-05 7.5467077e-05 -388.72484 0 625300 -388.72484 -388.72484 -6.41677e-08 -2.5825423e-06 -4.2232429e-06 6.6132821e-06 -388.72484 0 625367 -388.72484 -388.72484 -2.470177e-07 -3.0767522e-07 -3.9023794e-07 -4.313994e-08 -388.72484 0 Loop time of 1.60354 on 1 procs for 1010 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.716706851 -388.724843789 -388.724843789 Force two-norm initial, final = 0.991969 6.03971e-10 Force max component initial, final = 0.881576 4.64903e-10 Final line search alpha, max atom move = 1 4.64903e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 73.25 Neigh | 0.18919 | 0.18919 | 0.18919 | 0.0 | 11.80 Comm | 0.073827 | 0.073827 | 0.073827 | 0.0 | 4.60 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.07 Other | | 0.1647 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 260 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625367 -388.65534 -388.65534 321.47236 261.29867 81.57934 621.53907 -388.65534 0 625400 -388.66119 -388.66119 -15.845707 -25.375611 19.453135 -41.614645 -388.66119 0 625500 -388.66174 -388.66174 -8.4298636 -6.3635298 -7.0543618 -11.871699 -388.66174 0 625600 -388.66176 -388.66176 -7.362036 -10.641289 -7.8988934 -3.5459251 -388.66176 0 625700 -388.6618 -388.6618 -6.1842662 -4.8615365 -9.9716105 -3.7196515 -388.6618 0 625800 -388.66183 -388.66183 1.2477254 3.1581704 1.7831404 -1.1981345 -388.66183 0 625900 -388.66183 -388.66183 0.19462677 -0.046448125 0.31043411 0.31989431 -388.66183 0 626000 -388.66183 -388.66183 0.28977428 0.67551049 0.27263846 -0.078826114 -388.66183 0 626100 -388.66183 -388.66183 0.00651322 0.1833654 -0.021116568 -0.14270917 -388.66183 0 626200 -388.66183 -388.66183 -0.0018328892 -0.0020055957 -0.002157173 -0.0013358987 -388.66183 0 626300 -388.66183 -388.66183 1.2417396e-05 2.0699459e-05 1.0704269e-05 5.8484592e-06 -388.66183 0 626400 -388.66183 -388.66183 -1.0417611e-08 -5.0454994e-08 -8.8969221e-08 1.0817138e-07 -388.66183 0 626500 -388.66183 -388.66183 1.8338048e-10 1.7818995e-09 1.9579316e-09 -3.1896897e-09 -388.66183 0 Loop time of 1.57956 on 1 procs for 1133 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655343542 -388.661833622 -388.661833622 Force two-norm initial, final = 0.838514 1.06163e-11 Force max component initial, final = 0.740363 3.7993e-12 Final line search alpha, max atom move = 1 3.7993e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3861 | 1.3861 | 1.3861 | 0.0 | 87.75 Neigh | 0.081583 | 0.081583 | 0.081583 | 0.0 | 5.16 Comm | 0.028267 | 0.028267 | 0.028267 | 0.0 | 1.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.07 Other | | 0.08227 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626500 -388.61078 -388.61078 276.94189 284.42098 47.605966 498.79873 -388.61078 0 626600 -388.61625 -388.61625 -15.527909 -6.6646844 -16.652758 -23.266284 -388.61625 0 626700 -388.61629 -388.61629 -4.6149934 -6.1452597 -2.7282592 -4.9714611 -388.61629 0 626800 -388.61632 -388.61632 -6.8240548 -3.5097854 -6.1898914 -10.772488 -388.61632 0 626900 -388.61637 -388.61637 2.6113297 4.1952862 1.6645177 1.9741852 -388.61637 0 627000 -388.61637 -388.61637 1.1207792 0.74958019 1.645382 0.96737557 -388.61637 0 627100 -388.61637 -388.61637 1.4758163 0.60472862 2.2108392 1.611881 -388.61637 0 627200 -388.61637 -388.61637 0.93481925 0.865898 1.0119734 0.92658635 -388.61637 0 627300 -388.61637 -388.61637 0.019207826 -0.16972067 0.038676969 0.18866718 -388.61637 0 627400 -388.61637 -388.61637 0.00044149515 -0.00064984678 0.0051150371 -0.0031407049 -388.61637 0 627481 -388.61637 -388.61637 -2.1176773e-05 -6.2066196e-05 -8.325353e-06 6.8612302e-06 -388.61637 0 Loop time of 0.667788 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610781192 -388.616372419 -388.616372419 Force two-norm initial, final = 0.709481 7.59122e-08 Force max component initial, final = 0.594568 7.40237e-08 Final line search alpha, max atom move = 1 7.40237e-08 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5264 | 0.5264 | 0.5264 | 0.0 | 78.83 Neigh | 0.051021 | 0.051021 | 0.051021 | 0.0 | 7.64 Comm | 0.023539 | 0.023539 | 0.023539 | 0.0 | 3.52 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.13 Other | | 0.0658 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 149 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627481 -388.58586 -388.58586 224.32737 277.36689 18.48931 377.1259 -388.58586 0 627500 -388.58895 -388.58895 -32.800322 -43.382944 -62.092362 7.074339 -388.58895 0 627600 -388.59066 -388.59066 -1.8684203 -2.2684342 -3.6494972 0.31267062 -388.59066 0 627700 -388.59072 -388.59072 1.1020398 2.0495101 1.5310706 -0.27446141 -388.59072 0 627800 -388.59073 -388.59073 3.8833968 3.3558082 0.47845727 7.8159248 -388.59073 0 627900 -388.59074 -388.59074 -0.35261433 0.034852738 -0.82891452 -0.26378121 -388.59074 0 628000 -388.59074 -388.59074 -0.079256753 -0.12877729 -0.034697439 -0.074295528 -388.59074 0 628100 -388.59074 -388.59074 -0.016209404 -0.017268468 -0.019319778 -0.012039965 -388.59074 0 628200 -388.59074 -388.59074 -0.00015118717 0.0027202693 -0.0018005456 -0.0013732852 -388.59074 0 628300 -388.59074 -388.59074 -4.9516183e-07 -3.9733422e-06 -2.401896e-06 4.8897527e-06 -388.59074 0 628375 -388.59074 -388.59074 -1.23316e-05 -1.245748e-05 -1.702299e-05 -7.5143318e-06 -388.59074 0 Loop time of 0.619837 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.585863875 -388.590743318 -388.590743318 Force two-norm initial, final = 0.573531 2.67646e-08 Force max component initial, final = 0.449872 2.03334e-08 Final line search alpha, max atom move = 1 2.03334e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48358 | 0.48358 | 0.48358 | 0.0 | 78.02 Neigh | 0.050236 | 0.050236 | 0.050236 | 0.0 | 8.10 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 3.65 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.13 Other | | 0.06244 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628375 -388.57826 -388.57826 150.21961 197.35926 5.599867 247.6997 -388.57826 0 628400 -388.57999 -388.57999 7.3534899 -16.957008 12.387792 26.629686 -388.57999 0 628500 -388.58092 -388.58092 -21.57376 -25.735369 -28.451317 -10.534594 -388.58092 0 628600 -388.58109 -388.58109 3.4102138 7.7889651 1.1166761 1.3250003 -388.58109 0 628700 -388.58112 -388.58112 3.2603893 1.053256 3.601216 5.1266959 -388.58112 0 628800 -388.58115 -388.58115 1.0728119 1.8484403 0.1366207 1.2333747 -388.58115 0 628900 -388.58115 -388.58115 0.14124943 -0.039641766 0.21831643 0.24507362 -388.58115 0 629000 -388.58115 -388.58115 -0.0037502572 0.01619829 -0.039125915 0.011676853 -388.58115 0 629100 -388.58115 -388.58115 -2.805836e-07 1.3080018e-05 8.4170998e-06 -2.2338868e-05 -388.58115 0 629200 -388.58115 -388.58115 -5.2155132e-07 1.7152538e-07 -1.3165737e-07 -1.604522e-06 -388.58115 0 629300 -388.58115 -388.58115 2.6541038e-08 3.6465416e-08 6.1709339e-09 3.6986763e-08 -388.58115 0 629303 -388.58115 -388.58115 -4.6898416e-09 -5.7631494e-09 -2.7366565e-09 -5.569719e-09 -388.58115 0 Loop time of 0.680095 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.578256267 -388.581149387 -388.581149387 Force two-norm initial, final = 0.38541 1.21271e-11 Force max component initial, final = 0.295752 6.88642e-12 Final line search alpha, max atom move = 1 6.88642e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5217 | 0.5217 | 0.5217 | 0.0 | 76.71 Neigh | 0.066515 | 0.066515 | 0.066515 | 0.0 | 9.78 Comm | 0.024838 | 0.024838 | 0.024838 | 0.0 | 3.65 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.13 Other | | 0.06604 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 177 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629303 -388.57943 -388.57943 58.926184 77.015444 1.8514413 97.911668 -388.57943 0 629400 -388.57988 -388.57988 -1.5624521 2.5327499 -5.410694 -1.8094122 -388.57988 0 629500 -388.5799 -388.5799 1.0474638 0.012183375 1.898907 1.2313011 -388.5799 0 629600 -388.5799 -388.5799 0.52425105 0.48980634 0.33845298 0.74449384 -388.5799 0 629700 -388.5799 -388.5799 -0.0043917309 0.013314746 0.0044135797 -0.030903518 -388.5799 0 629798 -388.5799 -388.5799 -0.095131139 -0.088952215 -0.10818057 -0.088260629 -388.5799 0 Loop time of 0.344629 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.579428233 -388.579899503 -388.579899503 Force two-norm initial, final = 0.15168 0.00019794 Force max component initial, final = 0.117006 0.000129336 Final line search alpha, max atom move = 1 0.000129336 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28263 | 0.28263 | 0.28263 | 0.0 | 82.01 Neigh | 0.013707 | 0.013707 | 0.013707 | 0.0 | 3.98 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 3.43 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.14 Other | | 0.03593 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629798 -388.58187 -388.58187 -25.135879 -14.99552 -9.4336558 -50.978461 -388.58187 0 629800 -388.58187 -388.58187 -2.7597442 -4.7897381 -5.8507363 2.3612417 -388.58187 0 629900 -388.58198 -388.58198 -0.99342163 -1.1353329 -0.91392888 -0.93100314 -388.58198 0 630000 -388.58199 -388.58199 -0.60589143 -1.2843532 0.057922765 -0.59124381 -388.58199 0 630100 -388.58199 -388.58199 -0.087931088 -0.24053087 0.11877219 -0.14203459 -388.58199 0 630184 -388.58199 -388.58199 -0.0023713703 -0.02123758 -0.00016099182 0.014284461 -388.58199 0 Loop time of 0.277847 on 1 procs for 386 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.581870022 -388.581985175 -388.581985175 Force two-norm initial, final = 0.0660496 3.82178e-05 Force max component initial, final = 0.0609412 2.53834e-05 Final line search alpha, max atom move = 1 2.53834e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22103 | 0.22103 | 0.22103 | 0.0 | 79.55 Neigh | 0.018026 | 0.018026 | 0.018026 | 0.0 | 6.49 Comm | 0.0098968 | 0.0098968 | 0.0098968 | 0.0 | 3.56 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.13 Other | | 0.02845 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14509 ave 14509 max 14509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14509 Ave neighs/atom = 125.078 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630184 -388.58791 -388.58791 -127.02585 -158.25154 -23.186839 -199.63919 -388.58791 0 630200 -388.58891 -388.58891 -28.655693 -29.568182 -31.161619 -25.237278 -388.58891 0 630300 -388.58957 -388.58957 3.0593906 2.5438682 7.3259103 -0.69160673 -388.58957 0 630400 -388.58958 -388.58958 3.0431661 2.7004832 5.97853 0.45048521 -388.58958 0 630500 -388.5896 -388.5896 2.4104376 0.90159942 5.3984836 0.93122973 -388.5896 0 630600 -388.58965 -388.58965 -6.3230625 0.050357175 -12.752605 -6.2669396 -388.58965 0 630700 -388.58965 -388.58965 -0.6166498 0.33005841 -1.1351446 -1.0448632 -388.58965 0 630800 -388.58965 -388.58965 -0.049800626 0.014837932 -0.086305785 -0.077934025 -388.58965 0 630900 -388.58965 -388.58965 0.00043709673 -0.00084890745 -0.00073351233 0.00289371 -388.58965 0 631000 -388.58965 -388.58965 -0.0006617338 -0.00070682656 -0.00066290782 -0.00061546701 -388.58965 0 631100 -388.58965 -388.58965 -7.0340015e-07 -2.0980377e-06 1.3278894e-08 -2.5441644e-08 -388.58965 0 631200 -388.58965 -388.58965 2.8879844e-09 3.1952374e-08 -5.6623128e-10 -2.272219e-08 -388.58965 0 631300 -388.58965 -388.58965 6.8016499e-09 7.5584577e-09 5.3952824e-09 7.4512096e-09 -388.58965 0 631344 -388.58965 -388.58965 2.0162876e-09 7.3441299e-09 -1.2787112e-09 -1.6555791e-11 -388.58965 0 Loop time of 0.791322 on 1 procs for 1160 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.587909858 -388.589649145 -388.589649145 Force two-norm initial, final = 0.31159 1.19947e-11 Force max component initial, final = 0.238615 8.77321e-12 Final line search alpha, max atom move = 1 8.77321e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64749 | 0.64749 | 0.64749 | 0.0 | 81.82 Neigh | 0.03413 | 0.03413 | 0.03413 | 0.0 | 4.31 Comm | 0.027291 | 0.027291 | 0.027291 | 0.0 | 3.45 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.13 Other | | 0.08117 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14543 ave 14543 max 14543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14543 Ave neighs/atom = 125.371 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631344 -388.60475 -388.60475 -197.31901 -247.79799 -34.978267 -309.18078 -388.60475 0 631400 -388.60823 -388.60823 -4.6679508 -26.401727 23.712627 -11.314752 -388.60823 0 631500 -388.60879 -388.60879 1.2656713 0.89421911 2.2676307 0.63516412 -388.60879 0 631600 -388.60879 -388.60879 0.021391465 0.15291564 -0.13829291 0.049551658 -388.60879 0 631700 -388.60879 -388.60879 -0.00072318559 -0.029495135 -0.00013172452 0.027457303 -388.60879 0 631800 -388.60879 -388.60879 0.00053918287 0.00055979313 0.0004571258 0.00060062968 -388.60879 0 631900 -388.60879 -388.60879 2.8850339e-05 2.7268719e-05 3.4713497e-05 2.4568803e-05 -388.60879 0 632000 -388.60879 -388.60879 -1.0791637e-06 -9.3869264e-07 -1.1810275e-06 -1.117771e-06 -388.60879 0 632100 -388.60879 -388.60879 -8.1741504e-10 -4.5506897e-10 3.794051e-10 -2.3765813e-09 -388.60879 0 632200 -388.60879 -388.60879 -4.6657734e-09 -9.7933003e-09 -1.0900527e-09 -3.1139671e-09 -388.60879 0 632300 -388.60879 -388.60879 7.9941804e-10 1.3457651e-09 8.6136783e-10 1.9112115e-10 -388.60879 0 632400 -388.60879 -388.60879 -1.8512166e-09 -5.3210463e-09 -1.0785179e-09 8.4591442e-10 -388.60879 0 632428 -388.60879 -388.60879 -5.4483887e-10 -9.14276e-10 -3.8755622e-10 -3.326844e-10 -388.60879 0 Loop time of 0.697795 on 1 procs for 1084 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604752632 -388.60879173 -388.60879173 Force two-norm initial, final = 0.485681 1.57042e-12 Force max component initial, final = 0.369316 1.09132e-12 Final line search alpha, max atom move = 1 1.09132e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57115 | 0.57115 | 0.57115 | 0.0 | 81.85 Neigh | 0.028923 | 0.028923 | 0.028923 | 0.0 | 4.14 Comm | 0.024018 | 0.024018 | 0.024018 | 0.0 | 3.44 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.14 Other | | 0.07257 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632428 -388.63972 -388.63972 -259.12829 -314.06645 -48.60952 -414.7089 -388.63972 0 632500 -388.64574 -388.64574 28.075733 18.533629 24.048768 41.644801 -388.64574 0 632600 -388.64611 -388.64611 5.1318948 2.3240772 4.4724332 8.599174 -388.64611 0 632700 -388.64613 -388.64613 4.1337542 9.2350481 -2.4325114 5.5987258 -388.64613 0 632800 -388.64615 -388.64615 1.3255332 0.16598781 2.6656358 1.1449761 -388.64615 0 632900 -388.64616 -388.64616 1.0894978 1.7195875 -0.51091211 2.0598179 -388.64616 0 633000 -388.64616 -388.64616 1.3498831 1.0766546 0.48885876 2.484136 -388.64616 0 633100 -388.64616 -388.64616 0.14547392 0.27525094 0.042995691 0.11817515 -388.64616 0 633200 -388.64616 -388.64616 0.036805988 0.043527756 0.016460251 0.050429956 -388.64616 0 633300 -388.64616 -388.64616 1.3731414e-05 3.2895664e-05 1.7085741e-05 -8.787162e-06 -388.64616 0 633400 -388.64616 -388.64616 9.7504783e-06 8.381818e-06 1.034907e-05 1.0520547e-05 -388.64616 0 633500 -388.64616 -388.64616 -1.3571862e-08 6.799984e-08 6.704516e-08 -1.7576059e-07 -388.64616 0 633600 -388.64616 -388.64616 -2.5158253e-09 -4.3150786e-09 -3.6673198e-09 4.3492229e-10 -388.64616 0 633632 -388.64616 -388.64616 5.3380205e-09 9.4251652e-09 8.5192677e-09 -1.9303714e-09 -388.64616 0 Loop time of 0.802584 on 1 procs for 1204 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639715808 -388.646161125 -388.646161125 Force two-norm initial, final = 0.639991 1.5931e-11 Force max component initial, final = 0.494953 1.12409e-11 Final line search alpha, max atom move = 1 1.12409e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62509 | 0.62509 | 0.62509 | 0.0 | 77.88 Neigh | 0.068445 | 0.068445 | 0.068445 | 0.0 | 8.53 Comm | 0.029142 | 0.029142 | 0.029142 | 0.0 | 3.63 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.13 Other | | 0.0787 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 203 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633632 -388.69603 -388.69603 -280.57814 -276.32153 -68.075797 -497.33711 -388.69603 0 633700 -388.70199 -388.70199 3.9802238 41.292 -22.822218 -6.5291103 -388.70199 0 633800 -388.70249 -388.70249 0.35382632 -0.30485082 -0.71656664 2.0828964 -388.70249 0 633900 -388.7025 -388.7025 0.40878742 0.18501686 0.68704342 0.35430199 -388.7025 0 634000 -388.7025 -388.7025 -0.0094623501 -0.99774336 0.2055703 0.76378601 -388.7025 0 634100 -388.7025 -388.7025 -0.21611039 -0.78000156 0.23314958 -0.10147921 -388.7025 0 634200 -388.7025 -388.7025 -0.067645821 -0.05875002 -0.096400883 -0.047786559 -388.7025 0 634300 -388.7025 -388.7025 -0.073702509 0.032259391 -0.1275756 -0.12579132 -388.7025 0 634390 -388.7025 -388.7025 0.012941935 0.014411926 0.011419681 0.012994199 -388.7025 0 Loop time of 0.520602 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.696026111 -388.70249872 -388.70249872 Force two-norm initial, final = 0.706398 2.68488e-05 Force max component initial, final = 0.593054 1.71744e-05 Final line search alpha, max atom move = 1 1.71744e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40781 | 0.40781 | 0.40781 | 0.0 | 78.33 Neigh | 0.041189 | 0.041189 | 0.041189 | 0.0 | 7.91 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 3.57 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.12 Other | | 0.05225 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634390 -388.76808 -388.76808 -312.7258 -263.77787 -91.734613 -582.66492 -388.76808 0 634400 -388.77313 -388.77313 83.873757 -4.3772681 -217.44762 473.44616 -388.77313 0 634500 -388.7751 -388.7751 6.3791083 1.7244196 5.4218474 11.991058 -388.7751 0 634600 -388.77511 -388.77511 2.6199391 5.2670641 1.1882138 1.4045395 -388.77511 0 634700 -388.77511 -388.77511 0.87363967 0.61850441 1.2163819 0.78603275 -388.77511 0 634800 -388.77511 -388.77511 1.2940666 1.4721481 1.5178441 0.89220755 -388.77511 0 634900 -388.77511 -388.77511 -0.10349667 -0.31446048 -0.14270534 0.14667582 -388.77511 0 635000 -388.77511 -388.77511 0.1266898 0.16846654 -0.28790118 0.49950405 -388.77511 0 635100 -388.77511 -388.77511 0.17603506 -0.1915573 0.31867443 0.40098806 -388.77511 0 635200 -388.77511 -388.77511 0.0050335143 0.024735594 -0.024149496 0.014514445 -388.77511 0 635300 -388.77511 -388.77511 0.00054970776 0.00044079156 0.0004511305 0.00075720123 -388.77511 0 635400 -388.77511 -388.77511 0.00014352594 0.00018813307 0.0001895283 5.2916453e-05 -388.77511 0 635407 -388.77511 -388.77511 -1.8319382e-05 6.5374743e-06 -3.2293283e-05 -2.9202337e-05 -388.77511 0 Loop time of 0.660073 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.768083808 -388.775110306 -388.775110306 Force two-norm initial, final = 0.798861 1.39695e-07 Force max component initial, final = 0.694279 3.84474e-08 Final line search alpha, max atom move = 1 3.84474e-08 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53402 | 0.53402 | 0.53402 | 0.0 | 80.90 Neigh | 0.033643 | 0.033643 | 0.033643 | 0.0 | 5.10 Comm | 0.02332 | 0.02332 | 0.02332 | 0.0 | 3.53 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.14 Other | | 0.06802 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635407 -388.85439 -388.85439 -355.21716 -279.36353 -110.30533 -675.98261 -388.85439 0 635500 -388.86249 -388.86249 18.124766 20.305289 18.773717 15.295292 -388.86249 0 635600 -388.86255 -388.86255 -1.385559 -1.5941078 -1.7047177 -0.85785156 -388.86255 0 635700 -388.86255 -388.86255 -3.5016058 -1.8270738 -4.7579096 -3.9198341 -388.86255 0 635800 -388.86255 -388.86255 -0.014586379 -0.048072266 0.091104642 -0.086791515 -388.86255 0 635900 -388.86255 -388.86255 -0.014472637 -0.18728494 -0.028514507 0.17238154 -388.86255 0 636000 -388.86255 -388.86255 0.03900257 0.040655592 0.021009581 0.055342539 -388.86255 0 636100 -388.86255 -388.86255 0.011830082 0.054387272 0.028925306 -0.047822331 -388.86255 0 636200 -388.86255 -388.86255 0.00081381963 -0.00077480097 0.002427281 0.0007889789 -388.86255 0 636300 -388.86255 -388.86255 2.6985788e-08 -2.5155962e-08 -1.3690897e-07 2.430223e-07 -388.86255 0 636329 -388.86255 -388.86255 5.875615e-08 -3.1327463e-08 1.2132558e-07 8.6270337e-08 -388.86255 0 Loop time of 0.610303 on 1 procs for 922 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.854388436 -388.862552215 -388.862552215 Force two-norm initial, final = 0.914375 5.82284e-10 Force max component initial, final = 0.804898 1.4434e-10 Final line search alpha, max atom move = 1 1.4434e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48936 | 0.48936 | 0.48936 | 0.0 | 80.18 Neigh | 0.035446 | 0.035446 | 0.035446 | 0.0 | 5.81 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 3.53 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.14 Other | | 0.06299 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636329 -388.95462 -388.95462 -391.72077 -278.06133 -112.88403 -784.21695 -388.95462 0 636400 -388.96378 -388.96378 1.0049895 -1.0276696 9.8576578 -5.8150198 -388.96378 0 636500 -388.96387 -388.96387 -5.6642944 -8.780657 -4.6093396 -3.6028865 -388.96387 0 636600 -388.96388 -388.96388 -2.8514037 -1.9993115 -0.60143712 -5.9534624 -388.96388 0 636700 -388.96389 -388.96389 -3.7218508 -1.859761 -1.9742321 -7.3315593 -388.96389 0 636800 -388.96389 -388.96389 -0.70220219 -0.89917926 -1.2025899 -0.0048374301 -388.96389 0 636900 -388.96389 -388.96389 0.16265706 -0.87292629 0.69397548 0.66692199 -388.96389 0 637000 -388.96389 -388.96389 0.1471543 -0.24547377 -0.18386975 0.87080643 -388.96389 0 637100 -388.96389 -388.96389 -0.018028705 0.019523594 -0.08710538 0.01349567 -388.96389 0 637200 -388.96389 -388.96389 -0.0013499246 -0.0017652006 -0.00045086508 -0.0018337082 -388.96389 0 637300 -388.96389 -388.96389 -6.4266369e-07 3.6428876e-06 -2.5922324e-06 -2.9786462e-06 -388.96389 0 637400 -388.96389 -388.96389 -3.3808354e-07 -3.2375377e-07 -4.7725756e-07 -2.132393e-07 -388.96389 0 637500 -388.96389 -388.96389 -1.9646415e-08 3.0636273e-09 -2.4001519e-08 -3.8001353e-08 -388.96389 0 637597 -388.96389 -388.96389 1.3004629e-09 3.1047438e-09 1.5058276e-09 -7.0918265e-10 -388.96389 0 Loop time of 0.840171 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954619256 -388.963892284 -388.963892284 Force two-norm initial, final = 1.03561 5.07377e-12 Force max component initial, final = 0.933078 3.6914e-12 Final line search alpha, max atom move = 1 3.6914e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68068 | 0.68068 | 0.68068 | 0.0 | 81.02 Neigh | 0.041811 | 0.041811 | 0.041811 | 0.0 | 4.98 Comm | 0.02942 | 0.02942 | 0.02942 | 0.0 | 3.50 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.13 Other | | 0.08694 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 124 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637597 -389.06588 -389.06588 -398.93201 -244.50526 -114.60595 -837.68483 -389.06588 0 637600 -389.0671 -389.0671 633.12765 506.63999 350.48615 1042.2568 -389.0671 0 637700 -389.0753 -389.0753 0.5522937 2.27722 -2.1846789 1.56434 -389.0753 0 637800 -389.07535 -389.07535 2.2184095 -0.32093697 6.0148607 0.96130482 -389.07535 0 637900 -389.07536 -389.07536 0.66566008 1.3204193 -0.16036682 0.83692778 -389.07536 0 638000 -389.07536 -389.07536 -0.77552132 -0.22434995 -0.13942863 -1.9627854 -389.07536 0 638100 -389.07536 -389.07536 -0.013141257 -0.012289867 -0.015255909 -0.011877997 -389.07536 0 638200 -389.07536 -389.07536 -0.0013998273 -0.001460569 -0.001502302 -0.0012366109 -389.07536 0 638300 -389.07536 -389.07536 -9.9039144e-06 -9.2303486e-06 -8.3675535e-06 -1.2113841e-05 -389.07536 0 638400 -389.07536 -389.07536 1.032514e-07 1.1555449e-07 9.6847646e-08 9.7352054e-08 -389.07536 0 638456 -389.07536 -389.07536 -4.4795295e-09 -3.7756938e-09 -5.4608529e-09 -4.202042e-09 -389.07536 0 Loop time of 0.591515 on 1 procs for 859 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065877769 -389.075359415 -389.075359415 Force two-norm initial, final = 1.08543 1.01581e-11 Force max component initial, final = 0.995945 6.48743e-12 Final line search alpha, max atom move = 1 6.48743e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47294 | 0.47294 | 0.47294 | 0.0 | 79.95 Neigh | 0.036319 | 0.036319 | 0.036319 | 0.0 | 6.14 Comm | 0.020879 | 0.020879 | 0.020879 | 0.0 | 3.53 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.13 Other | | 0.06048 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 115 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638456 -389.17999 -389.17999 -381.86289 -205.07255 -99.254821 -841.26131 -389.17999 0 638500 -389.18805 -389.18805 -11.439078 -1.5704464 8.5744458 -41.321232 -389.18805 0 638600 -389.18864 -389.18864 -5.4590312 -4.0235619 -1.7627561 -10.590775 -389.18864 0 638700 -389.18865 -389.18865 -3.5549069 -3.5665148 -1.4418144 -5.6563914 -389.18865 0 638800 -389.18867 -389.18867 -4.0065941 -8.3265204 -1.9612837 -1.7319782 -389.18867 0 638900 -389.18869 -389.18869 0.84399728 0.14285039 1.527118 0.8620234 -389.18869 0 639000 -389.18869 -389.18869 0.18859341 0.5450683 -0.17870721 0.19941915 -389.18869 0 639100 -389.18869 -389.18869 0.042785794 0.032000038 0.054132087 0.042225257 -389.18869 0 639200 -389.18869 -389.18869 0.0135429 0.014371193 0.01275159 0.013505916 -389.18869 0 639210 -389.18869 -389.18869 0.00025611948 -0.0013199115 0.0012191669 0.00086910299 -389.18869 0 Loop time of 0.556803 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.179986746 -389.188690936 -389.188690936 Force two-norm initial, final = 1.0748 5.28371e-06 Force max component initial, final = 0.999499 1.56701e-06 Final line search alpha, max atom move = 1 1.56701e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42352 | 0.42352 | 0.42352 | 0.0 | 76.06 Neigh | 0.057547 | 0.057547 | 0.057547 | 0.0 | 10.34 Comm | 0.020565 | 0.020565 | 0.020565 | 0.0 | 3.69 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.13 Other | | 0.05431 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 162 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639210 -389.28571 -389.28571 -344.27442 -180.79484 -89.091064 -762.93734 -389.28571 0 639300 -389.29279 -389.29279 -25.166164 -15.597836 -13.51924 -46.381416 -389.29279 0 639400 -389.29282 -389.29282 -2.3856832 -3.0463093 -0.71946507 -3.3912752 -389.29282 0 639500 -389.29283 -389.29283 -3.9311811 -2.4356842 -6.8486649 -2.5091941 -389.29283 0 639600 -389.29284 -389.29284 -2.223836 3.2988644 -8.0060058 -1.9643666 -389.29284 0 639700 -389.29285 -389.29285 0.10843945 0.09423921 0.083260768 0.14781838 -389.29285 0 639800 -389.29285 -389.29285 -0.0097952312 -0.01082081 -0.0094746923 -0.0090901912 -389.29285 0 639900 -389.29285 -389.29285 2.8635122e-06 -6.9404748e-06 -0.00011468323 0.00013021424 -389.29285 0 639901 -389.29285 -389.29285 -5.8276164e-06 9.2575752e-06 0.00013777529 -0.00016451571 -389.29285 0 Loop time of 0.499901 on 1 procs for 691 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285706788 -389.292845299 -389.292845299 Force two-norm initial, final = 0.975328 3.43294e-07 Force max component initial, final = 0.905908 1.95388e-07 Final line search alpha, max atom move = 1 1.95388e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38657 | 0.38657 | 0.38657 | 0.0 | 77.33 Neigh | 0.044909 | 0.044909 | 0.044909 | 0.0 | 8.98 Comm | 0.018133 | 0.018133 | 0.018133 | 0.0 | 3.63 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.13 Other | | 0.04953 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 133 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639901 -389.37221 -389.37221 -278.67493 -109.12898 -94.180433 -632.71537 -389.37221 0 640000 -389.37724 -389.37724 -5.5740304 -3.1493159 8.8696877 -22.442463 -389.37724 0 640100 -389.37726 -389.37726 -1.5924328 -1.8867872 1.494679 -4.3851902 -389.37726 0 640200 -389.37726 -389.37726 -0.032343725 -0.034554477 -0.057000109 -0.0054765895 -389.37726 0 640300 -389.37726 -389.37726 0.0079549137 0.0074507614 0.0082696371 0.0081443426 -389.37726 0 640400 -389.37726 -389.37726 0.00024102475 5.716793e-05 0.00032584349 0.00034006284 -389.37726 0 640500 -389.37726 -389.37726 9.1592931e-06 -2.7989195e-05 3.1028169e-05 2.4438905e-05 -389.37726 0 640600 -389.37726 -389.37726 -4.9291182e-09 1.2046052e-08 1.2605508e-07 -1.5288848e-07 -389.37726 0 640634 -389.37726 -389.37726 4.8918057e-09 1.3757644e-08 6.2580806e-10 2.9196499e-10 -389.37726 0 Loop time of 0.467669 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372205031 -389.377255403 -389.377255403 Force two-norm initial, final = 0.803925 3.29299e-11 Force max component initial, final = 0.750915 1.63178e-11 Final line search alpha, max atom move = 1 1.63178e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37394 | 0.37394 | 0.37394 | 0.0 | 79.96 Neigh | 0.030582 | 0.030582 | 0.030582 | 0.0 | 6.54 Comm | 0.01633 | 0.01633 | 0.01633 | 0.0 | 3.49 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.15 Other | | 0.04602 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 85 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640634 -389.43008 -389.43008 -184.75375 -16.88354 -82.514162 -454.86355 -389.43008 0 640700 -389.4325 -389.4325 -10.064618 -35.506541 -12.266876 17.579562 -389.4325 0 640800 -389.43254 -389.43254 0.8889601 1.127772 0.65664913 0.88245914 -389.43254 0 640900 -389.43254 -389.43254 -0.032702591 -0.0034662725 -0.072912083 -0.021729418 -389.43254 0 640934 -389.43254 -389.43254 -0.0032593368 -0.003033764 -0.0017241175 -0.0050201289 -389.43254 0 Loop time of 0.219194 on 1 procs for 300 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43008405 -389.432541549 -389.432541549 Force two-norm initial, final = 0.572129 1.97525e-05 Force max component initial, final = 0.539632 5.95684e-06 Final line search alpha, max atom move = 1 5.95684e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16883 | 0.16883 | 0.16883 | 0.0 | 77.02 Neigh | 0.020796 | 0.020796 | 0.020796 | 0.0 | 9.49 Comm | 0.0079241 | 0.0079241 | 0.0079241 | 0.0 | 3.62 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.03 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.13 Other | | 0.02131 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640934 -389.45002 -389.45002 -32.33589 49.736017 -36.7459 -109.99779 -389.45002 0 641000 -389.45013 -389.45013 0.2572775 1.5171006 -1.5822176 0.83694948 -389.45013 0 641100 -389.45013 -389.45013 -0.0068062778 0.071063235 -0.050981455 -0.040500614 -389.45013 0 641200 -389.45013 -389.45013 3.1377153e-06 -9.615142e-05 2.077988e-05 8.4784686e-05 -389.45013 0 641300 -389.45013 -389.45013 -1.9392628e-07 5.4715618e-08 -1.544491e-07 -4.8204535e-07 -389.45013 0 641400 -389.45013 -389.45013 -1.3238449e-07 -1.0893503e-07 -1.7126124e-07 -1.1695721e-07 -389.45013 0 641500 -389.45013 -389.45013 2.152014e-09 2.1509424e-09 -1.3746008e-09 5.6797004e-09 -389.45013 0 641569 -389.45013 -389.45013 -1.094462e-08 -6.524065e-09 -7.7517933e-09 -1.8558e-08 -389.45013 0 Loop time of 0.429619 on 1 procs for 635 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450017108 -389.450127205 -389.450127205 Force two-norm initial, final = 0.15281 2.74043e-11 Force max component initial, final = 0.130465 2.20128e-11 Final line search alpha, max atom move = 1 2.20128e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35939 | 0.35939 | 0.35939 | 0.0 | 83.65 Neigh | 0.0073228 | 0.0073228 | 0.0073228 | 0.0 | 1.70 Comm | 0.014667 | 0.014667 | 0.014667 | 0.0 | 3.41 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.14 Other | | 0.04754 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 641569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641569 -389.43183 -389.43183 102.63079 78.621284 7.3850459 221.88604 -389.43183 0 641600 -389.43251 -389.43251 9.6679413 13.944241 2.4282236 12.631359 -389.43251 0 641700 -389.43253 -389.43253 2.2938872 1.6340802 2.7574218 2.4901596 -389.43253 0 641800 -389.43253 -389.43253 1.1905352 -0.031703742 2.7704756 0.83283382 -389.43253 0 641900 -389.43254 -389.43254 0.58904453 0.63938281 0.49241091 0.63533985 -389.43254 0 642000 -389.43254 -389.43254 -0.46388601 -0.74760307 -0.23948203 -0.40457294 -389.43254 0 642100 -389.43254 -389.43254 -0.048043209 -0.025626159 -0.053830256 -0.064673212 -389.43254 0 642200 -389.43254 -389.43254 -0.028739181 -0.010247246 -0.034720943 -0.041249354 -389.43254 0 642300 -389.43254 -389.43254 -0.011773537 -0.015553524 -0.023906766 0.0041396783 -389.43254 0 642333 -389.43254 -389.43254 -0.0020735822 -0.0023247164 -0.0029751458 -0.00092088453 -389.43254 0 Loop time of 0.480097 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431834375 -389.43253649 -389.43253649 Force two-norm initial, final = 0.295161 4.84373e-06 Force max component initial, final = 0.263162 3.52922e-06 Final line search alpha, max atom move = 1 3.52922e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3985 | 0.3985 | 0.3985 | 0.0 | 83.00 Neigh | 0.014985 | 0.014985 | 0.014985 | 0.0 | 3.12 Comm | 0.016176 | 0.016176 | 0.016176 | 0.0 | 3.37 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.14 Other | | 0.04964 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 642333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642333 -389.38705 -389.38705 169.33111 73.0724 37.866739 397.05418 -389.38705 0 642400 -389.38914 -389.38914 -7.0297045 -27.824642 12.777516 -6.0419876 -389.38914 0 642500 -389.38916 -389.38916 0.74953053 1.3516229 0.44881226 0.44815646 -389.38916 0 642600 -389.38916 -389.38916 0.12042708 0.059523142 0.075634189 0.22612391 -389.38916 0 642700 -389.38916 -389.38916 -0.042801163 -0.0052940538 -0.060326208 -0.062783228 -389.38916 0 642800 -389.38916 -389.38916 -0.0046254957 -0.00070127049 -0.015655748 0.0024805316 -389.38916 0 642900 -389.38916 -389.38916 0.00040216821 0.0012731443 0.00035205987 -0.00041869956 -389.38916 0 643000 -389.38916 -389.38916 -7.4122991e-06 -1.775038e-05 1.8971279e-05 -2.3457797e-05 -389.38916 0 643100 -389.38916 -389.38916 1.7200601e-07 2.2119931e-07 2.0211905e-07 9.2699688e-08 -389.38916 0 643178 -389.38916 -389.38916 -7.2609821e-10 6.532907e-09 9.9464197e-09 -1.8657621e-08 -389.38916 0 Loop time of 0.577174 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387047446 -389.389163918 -389.389163918 Force two-norm initial, final = 0.510137 2.9868e-11 Force max component initial, final = 0.470974 2.21285e-11 Final line search alpha, max atom move = 1 2.21285e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47805 | 0.47805 | 0.47805 | 0.0 | 82.83 Neigh | 0.01525 | 0.01525 | 0.01525 | 0.0 | 2.64 Comm | 0.019989 | 0.019989 | 0.019989 | 0.0 | 3.46 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.14 Other | | 0.06293 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 47 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643178 -389.32465 -389.32465 195.16402 44.475119 67.489649 473.5273 -389.32465 0 643200 -389.32719 -389.32719 9.3113077 17.783626 -2.7495344 12.899832 -389.32719 0 643300 -389.32736 -389.32736 1.9969389 1.8539921 2.0890873 2.0477375 -389.32736 0 643400 -389.32736 -389.32736 -0.26412039 -0.26161173 -0.19380026 -0.33694919 -389.32736 0 643499 -389.32736 -389.32736 0.037488179 0.01787991 0.074986134 0.019598494 -389.32736 0 Loop time of 0.220763 on 1 procs for 321 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324650114 -389.327357061 -389.327357061 Force two-norm initial, final = 0.600615 9.52729e-05 Force max component initial, final = 0.561794 8.89887e-05 Final line search alpha, max atom move = 1 8.89887e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17104 | 0.17104 | 0.17104 | 0.0 | 77.48 Neigh | 0.019438 | 0.019438 | 0.019438 | 0.0 | 8.80 Comm | 0.0080991 | 0.0080991 | 0.0080991 | 0.0 | 3.67 Output | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.02 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.12 Other | | 0.02187 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643499 -389.25291 -389.25291 195.07308 -0.82679195 89.594187 496.45186 -389.25291 0 643500 -389.25304 -389.25304 -165.88112 -256.09225 -213.13869 -28.412423 -389.25304 0 643600 -389.25572 -389.25572 2.2328662 -0.82019781 2.3359557 5.1828406 -389.25572 0 643700 -389.25573 -389.25573 -0.134556 -0.24461092 -0.069134088 -0.08992298 -389.25573 0 643800 -389.25573 -389.25573 -0.15875338 0.033734853 -0.27278028 -0.23721472 -389.25573 0 643900 -389.25573 -389.25573 -0.017858889 0.03862012 -0.062974618 -0.029222168 -389.25573 0 644000 -389.25573 -389.25573 -0.0016693839 -0.0025064909 -0.003601834 0.0011001732 -389.25573 0 644100 -389.25573 -389.25573 -0.0014915708 0.010157228 -0.017070092 0.002438151 -389.25573 0 644200 -389.25573 -389.25573 -0.00019521928 -0.00011397129 -0.0005281343 5.6447759e-05 -389.25573 0 644272 -389.25573 -389.25573 1.5097218e-06 1.1123627e-06 1.5141246e-06 1.9026779e-06 -389.25573 0 Loop time of 0.508993 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25290501 -389.255726703 -389.255726703 Force two-norm initial, final = 0.628026 1.01926e-08 Force max component initial, final = 0.589131 2.25752e-09 Final line search alpha, max atom move = 1 2.25752e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42201 | 0.42201 | 0.42201 | 0.0 | 82.91 Neigh | 0.013969 | 0.013969 | 0.013969 | 0.0 | 2.74 Comm | 0.017517 | 0.017517 | 0.017517 | 0.0 | 3.44 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.14 Other | | 0.05468 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 644272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644272 -389.18028 -389.18028 205.20731 2.0234504 111.14451 502.45396 -389.18028 0 644300 -389.18292 -389.18292 7.1201147 7.9440949 -2.2693 15.685549 -389.18292 0 644400 -389.18308 -389.18308 0.37977894 2.3252014 -0.29571055 -0.89015404 -389.18308 0 644500 -389.18308 -389.18308 -0.20403491 -0.16608855 -0.3570515 -0.088964673 -389.18308 0 644600 -389.18308 -389.18308 -0.088823329 -0.324151 -0.050763108 0.10844412 -389.18308 0 644700 -389.18308 -389.18308 -0.065732245 -0.0016081728 0.14511115 -0.34069971 -389.18308 0 644800 -389.18308 -389.18308 -1.6517929e-07 1.0515338e-05 0.0013694601 -0.0013804709 -389.18308 0 644900 -389.18308 -389.18308 1.2010628e-06 -3.0657335e-06 1.2166063e-05 -5.4971411e-06 -389.18308 0 645000 -389.18308 -389.18308 9.6448942e-08 1.0552263e-07 1.1744302e-07 6.6381177e-08 -389.18308 0 645100 -389.18308 -389.18308 -2.7392981e-09 -4.1215881e-09 -2.9425221e-09 -1.1537842e-09 -389.18308 0 645200 -389.18308 -389.18308 -1.3369842e-09 -3.7164668e-09 5.1054365e-11 -3.4554034e-10 -389.18308 0 645222 -389.18308 -389.18308 -2.0329214e-09 1.057356e-09 -1.8299857e-09 -5.3261344e-09 -389.18308 0 Loop time of 0.607853 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.180283231 -389.183084027 -389.183084027 Force two-norm initial, final = 0.638074 6.84032e-12 Force max component initial, final = 0.596405 6.32121e-12 Final line search alpha, max atom move = 1 6.32121e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49948 | 0.49948 | 0.49948 | 0.0 | 82.17 Neigh | 0.022368 | 0.022368 | 0.022368 | 0.0 | 3.68 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 3.48 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.14 Other | | 0.06384 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645222 -389.11437 -389.11437 198.34982 20.735305 107.5574 466.75676 -389.11437 0 645300 -389.11672 -389.11672 -16.064263 -6.5093474 -28.310281 -13.373161 -389.11672 0 645400 -389.11673 -389.11673 -1.0971135 -0.67273224 -1.8267955 -0.79181288 -389.11673 0 645500 -389.11674 -389.11674 -0.9368062 -0.86219689 -0.74909103 -1.1991307 -389.11674 0 645600 -389.11674 -389.11674 -7.2829881 -6.2644169 -8.2163201 -7.3682272 -389.11674 0 645700 -389.11674 -389.11674 -0.049631771 -0.25527745 0.26248658 -0.15610444 -389.11674 0 645800 -389.11674 -389.11674 -0.014837733 -0.055958325 -0.025554194 0.03699932 -389.11674 0 645879 -389.11674 -389.11674 0.0026781604 0.00049409641 -0.0023779971 0.0099183819 -389.11674 0 Loop time of 0.436646 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114368584 -389.11674275 -389.11674275 Force two-norm initial, final = 0.592715 1.30522e-05 Force max component initial, final = 0.554192 1.17752e-05 Final line search alpha, max atom move = 1 1.17752e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35935 | 0.35935 | 0.35935 | 0.0 | 82.30 Neigh | 0.016601 | 0.016601 | 0.016601 | 0.0 | 3.80 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 3.41 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.14 Other | | 0.04506 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 48 Dangerous builds = 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 : 645879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645879 -389.05936 -389.05936 180.00166 33.732322 86.968052 419.30461 -389.05936 0 645900 -389.06094 -389.06094 -102.86666 -66.508817 -120.74735 -121.34381 -389.06094 0 646000 -389.06123 -389.06123 -1.5638091 -1.7699285 -1.7507659 -1.1707328 -389.06123 0 646100 -389.06123 -389.06123 -0.13135597 0.073400406 -0.19513194 -0.27233639 -389.06123 0 646200 -389.06123 -389.06123 -0.094054368 -0.025486449 -0.22690652 -0.029770133 -389.06123 0 646300 -389.06123 -389.06123 0.0085409825 -0.0029916924 0.011898224 0.016716416 -389.06123 0 646304 -389.06123 -389.06123 0.0061111041 0.0061895449 0.0033015427 0.0088422246 -389.06123 0 Loop time of 0.300671 on 1 procs for 425 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059362006 -389.061232453 -389.061232453 Force two-norm initial, final = 0.529559 1.46085e-05 Force max component initial, final = 0.497999 1.05007e-05 Final line search alpha, max atom move = 1 1.05007e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24162 | 0.24162 | 0.24162 | 0.0 | 80.36 Neigh | 0.016083 | 0.016083 | 0.016083 | 0.0 | 5.35 Comm | 0.010789 | 0.010789 | 0.010789 | 0.0 | 3.59 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.14 Other | | 0.0317 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646304 -389.01685 -389.01685 175.43513 81.042674 60.24255 385.02017 -389.01685 0 646400 -389.01836 -389.01836 -6.3249468 -13.351834 -5.6801623 0.057155685 -389.01836 0 646500 -389.01837 -389.01837 -2.5265855 0.03547738 -4.2593553 -3.3558786 -389.01837 0 646600 -389.01837 -389.01837 -1.7077465 -2.2336013 -0.17424408 -2.715394 -389.01837 0 646700 -389.01838 -389.01838 -0.081155798 0.18134842 -0.15026311 -0.2745527 -389.01838 0 646800 -389.01838 -389.01838 -0.037290904 -0.049808956 -0.027629786 -0.034433971 -389.01838 0 646900 -389.01838 -389.01838 -0.00011595516 -0.00051308981 0.00022969376 -6.4469446e-05 -389.01838 0 647000 -389.01838 -389.01838 -1.0624131e-08 -4.9082388e-07 2.698567e-07 1.8909479e-07 -389.01838 0 647100 -389.01838 -389.01838 -2.4574821e-09 -2.2586377e-09 -1.8469957e-09 -3.266813e-09 -389.01838 0 647172 -389.01838 -389.01838 1.6693122e-10 -4.1668989e-10 9.1542235e-10 2.0612097e-12 -389.01838 0 Loop time of 0.590049 on 1 procs for 868 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01685298 -389.018376425 -389.018376425 Force two-norm initial, final = 0.488276 5.04154e-12 Force max component initial, final = 0.457408 1.12146e-12 Final line search alpha, max atom move = 1 1.12146e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47797 | 0.47797 | 0.47797 | 0.0 | 81.01 Neigh | 0.028921 | 0.028921 | 0.028921 | 0.0 | 4.90 Comm | 0.020544 | 0.020544 | 0.020544 | 0.0 | 3.48 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.14 Other | | 0.06167 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647172 -388.98741 -388.98741 139.60971 73.515674 29.793042 315.52042 -388.98741 0 647200 -388.98819 -388.98819 -43.702805 -56.713924 -36.9281 -37.466391 -388.98819 0 647300 -388.98834 -388.98834 5.1115403 0.56952486 9.199094 5.566002 -388.98834 0 647400 -388.98834 -388.98834 0.77716031 -0.31178907 2.238616 0.40465403 -388.98834 0 647500 -388.98835 -388.98835 1.3800736 0.50311134 2.1955018 1.4416078 -388.98835 0 647600 -388.98835 -388.98835 -0.12356122 -0.36142609 -0.020359227 0.011101668 -388.98835 0 647700 -388.98835 -388.98835 -0.0034476452 -0.0036534495 -0.0048048096 -0.0018846766 -388.98835 0 647800 -388.98835 -388.98835 1.809681e-05 4.0839785e-05 2.1253636e-05 -7.8029905e-06 -388.98835 0 647900 -388.98835 -388.98835 7.7607075e-06 9.1501675e-06 6.8997903e-06 7.2321646e-06 -388.98835 0 647948 -388.98835 -388.98835 2.8873053e-07 2.494699e-07 3.5471054e-07 2.6201115e-07 -388.98835 0 Loop time of 0.483416 on 1 procs for 776 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98740957 -388.988348268 -388.988348268 Force two-norm initial, final = 0.39642 6.88355e-10 Force max component initial, final = 0.374947 4.21678e-10 Final line search alpha, max atom move = 1 4.21678e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39358 | 0.39358 | 0.39358 | 0.0 | 81.42 Neigh | 0.023497 | 0.023497 | 0.023497 | 0.0 | 4.86 Comm | 0.016988 | 0.016988 | 0.016988 | 0.0 | 3.51 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.12 Other | | 0.04865 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 69 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647948 -388.96962 -388.96962 95.641839 54.370659 10.38042 222.17444 -388.96962 0 648000 -388.97002 -388.97002 -0.22116307 -0.81042977 0.23627763 -0.08933707 -388.97002 0 648100 -388.97003 -388.97003 -0.11664276 -0.082546673 -0.21687376 -0.050507845 -388.97003 0 648200 -388.97003 -388.97003 -0.21398437 -0.26533336 -0.11364961 -0.26297016 -388.97003 0 648300 -388.97003 -388.97003 -0.031964289 -0.1234686 0.15162195 -0.12404621 -388.97003 0 648400 -388.97003 -388.97003 -5.1831359e-05 -0.0019147431 -0.0061361911 0.0078954402 -388.97003 0 648500 -388.97003 -388.97003 0.0013953766 0.0014935782 0.0018879738 0.00080457789 -388.97003 0 648600 -388.97003 -388.97003 -4.6946641e-06 1.9398086e-06 -4.7193931e-06 -1.1304408e-05 -388.97003 0 648700 -388.97003 -388.97003 -2.425146e-09 -6.3162789e-10 -1.7071224e-08 1.0427414e-08 -388.97003 0 648800 -388.97003 -388.97003 1.4640072e-08 5.3555985e-08 -2.3074219e-08 1.3438449e-08 -388.97003 0 648900 -388.97003 -388.97003 2.7495255e-10 9.784702e-10 4.8704485e-10 -6.406574e-10 -388.97003 0 648929 -388.97003 -388.97003 4.3432018e-11 1.0584327e-09 -5.8988903e-10 -3.3824764e-10 -388.97003 0 Loop time of 0.602474 on 1 procs for 981 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.969624125 -388.970033314 -388.970033314 Force two-norm initial, final = 0.276791 1.91326e-12 Force max component initial, final = 0.264082 1.25823e-12 Final line search alpha, max atom move = 1 1.25823e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50735 | 0.50735 | 0.50735 | 0.0 | 84.21 Neigh | 0.0099888 | 0.0099888 | 0.0099888 | 0.0 | 1.66 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 3.37 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.13 Other | | 0.06388 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 648929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648929 -388.96383 -388.96383 55.934761 21.375873 1.1310476 145.29736 -388.96383 0 649000 -388.96395 -388.96395 -2.1746416 -4.5202895 2.6079666 -4.6116018 -388.96395 0 649100 -388.96396 -388.96396 -2.9672141 -5.2954712 -1.9017544 -1.7044168 -388.96396 0 649200 -388.96396 -388.96396 -2.0738871 -2.7687947 -0.97941341 -2.4734531 -388.96396 0 649300 -388.96396 -388.96396 0.097848801 -0.81874039 0.78580128 0.32648551 -388.96396 0 649400 -388.96396 -388.96396 -0.00354791 -0.0029331043 -0.0045348735 -0.0031757523 -388.96396 0 649500 -388.96396 -388.96396 -1.9865067e-05 5.9304576e-05 -0.00020633019 8.7430415e-05 -388.96396 0 649600 -388.96396 -388.96396 -3.9048789e-08 2.1393467e-07 -1.5761246e-07 -1.7346857e-07 -388.96396 0 649700 -388.96396 -388.96396 -1.2838614e-09 2.1592727e-08 -8.3439518e-08 5.7995206e-08 -388.96396 0 649711 -388.96396 -388.96396 3.7916021e-08 4.7696572e-08 4.7400324e-08 1.8651168e-08 -388.96396 0 Loop time of 0.472162 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.963827033 -388.963962086 -388.963962086 Force two-norm initial, final = 0.17578 8.82308e-11 Force max component initial, final = 0.172733 5.67082e-11 Final line search alpha, max atom move = 1 5.67082e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38927 | 0.38927 | 0.38927 | 0.0 | 82.44 Neigh | 0.017543 | 0.017543 | 0.017543 | 0.0 | 3.72 Comm | 0.016189 | 0.016189 | 0.016189 | 0.0 | 3.43 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.14 Other | | 0.04837 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 649711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649711 -388.97008 -388.97008 8.7545278 -38.474483 -6.3744056 71.112472 -388.97008 0 649800 -388.97013 -388.97013 0.11901601 1.1100501 -1.1270851 0.37408302 -388.97013 0 649900 -388.97013 -388.97013 0.89936633 0.22849331 1.897203 0.57240271 -388.97013 0 650000 -388.97014 -388.97014 0.64284322 0.59506147 0.1965279 1.1369403 -388.97014 0 650100 -388.97014 -388.97014 -0.053824229 -0.25363137 0.056134109 0.036024575 -388.97014 0 650200 -388.97014 -388.97014 -0.00075002415 -0.00061882361 -0.00031963701 -0.0013116118 -388.97014 0 650300 -388.97014 -388.97014 6.4150113e-05 7.5447706e-05 6.5608543e-05 5.1394089e-05 -388.97014 0 650400 -388.97014 -388.97014 -3.1453562e-06 -5.3151223e-06 -2.7022031e-06 -1.4187432e-06 -388.97014 0 650500 -388.97014 -388.97014 5.1389032e-08 4.652449e-08 4.6643449e-08 6.0999159e-08 -388.97014 0 650587 -388.97014 -388.97014 -4.9337203e-09 5.9179549e-09 -8.2408572e-09 -1.2478259e-08 -388.97014 0 Loop time of 0.547522 on 1 procs for 876 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 = -388.970083348 -388.970135404 -388.970135404 Force two-norm initial, final = 0.0987117 1.9567e-11 Force max component initial, final = 0.0845484 1.48345e-11 Final line search alpha, max atom move = 1 1.48345e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46162 | 0.46162 | 0.46162 | 0.0 | 84.31 Neigh | 0.006665 | 0.006665 | 0.006665 | 0.0 | 1.22 Comm | 0.018665 | 0.018665 | 0.018665 | 0.0 | 3.41 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.14 Other | | 0.05968 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 650587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650587 -388.987 -388.987 -24.398663 -47.261933 -17.225128 -8.7089279 -388.987 0 650600 -388.98715 -388.98715 -3.1058692 -4.0059255 1.7791543 -7.0908363 -388.98715 0 650700 -388.98715 -388.98715 -0.096418907 -0.046267581 -0.13763468 -0.10535446 -388.98715 0 650800 -388.98715 -388.98715 -0.061502686 -0.011054521 -0.087913649 -0.085539889 -388.98715 0 650900 -388.98715 -388.98715 -0.0066641846 -0.0034206205 -0.008088118 -0.0084838154 -388.98715 0 651000 -388.98715 -388.98715 -1.2594249e-05 -8.4718165e-06 -2.4402018e-05 -4.9089126e-06 -388.98715 0 651022 -388.98715 -388.98715 1.2619035e-07 -4.7483334e-07 1.6882317e-06 -8.3482728e-07 -388.98715 0 Loop time of 0.257592 on 1 procs for 435 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986996843 -388.987154019 -388.987154019 Force two-norm initial, final = 0.0788521 5.71547e-09 Force max component initial, final = 0.0561927 2.00715e-09 Final line search alpha, max atom move = 1 2.00715e-09 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21845 | 0.21845 | 0.21845 | 0.0 | 84.80 Neigh | 0.0020814 | 0.0020814 | 0.0020814 | 0.0 | 0.81 Comm | 0.0087779 | 0.0087779 | 0.0087779 | 0.0 | 3.41 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.15 Other | | 0.0278 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 651022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651022 -389.01457 -389.01457 -65.213288 -77.957223 -31.820148 -85.862493 -389.01457 0 651100 -389.01502 -389.01502 -1.277623 -7.269051 5.6031878 -2.167006 -389.01502 0 651200 -389.01502 -389.01502 -0.94110337 -3.2783454 0.20863103 0.24640424 -389.01502 0 651300 -389.01503 -389.01503 -0.31057071 -0.17770924 0.21139235 -0.96539523 -389.01503 0 651400 -389.01503 -389.01503 0.015283293 0.0066769412 0.086404399 -0.047231461 -389.01503 0 651500 -389.01503 -389.01503 0.00048549362 0.00051810553 0.00063263068 0.00030574465 -389.01503 0 651600 -389.01503 -389.01503 3.2880764e-05 -6.9595488e-06 7.6827678e-05 2.8774162e-05 -389.01503 0 651700 -389.01503 -389.01503 1.2782002e-07 -5.8241937e-07 2.3985252e-06 -1.4326458e-06 -389.01503 0 651800 -389.01503 -389.01503 -4.3464222e-08 -5.222206e-08 -1.8681383e-08 -5.9489223e-08 -389.01503 0 651891 -389.01503 -389.01503 -5.2940072e-09 -3.9423095e-09 -6.6308561e-09 -5.308856e-09 -389.01503 0 Loop time of 0.529933 on 1 procs for 869 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014572738 -389.015025668 -389.015025668 Force two-norm initial, final = 0.163651 1.19346e-11 Force max component initial, final = 0.102083 7.88234e-12 Final line search alpha, max atom move = 1 7.88234e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44739 | 0.44739 | 0.44739 | 0.0 | 84.42 Neigh | 0.0081213 | 0.0081213 | 0.0081213 | 0.0 | 1.53 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 3.31 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.15 Other | | 0.056 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 651891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651891 -389.05385 -389.05385 -74.510221 -43.470098 -49.291924 -130.76864 -389.05385 0 651900 -389.05451 -389.05451 -2.6281542 -0.597902 -3.241479 -4.0450815 -389.05451 0 652000 -389.05457 -389.05457 -1.3225137 2.8800008 -5.1057851 -1.7417568 -389.05457 0 652100 -389.05457 -389.05457 -0.0019240891 -0.0031934656 -0.013217068 0.010638266 -389.05457 0 652200 -389.05457 -389.05457 0.0054714675 0.0054559716 0.0061606427 0.0047977884 -389.05457 0 652300 -389.05457 -389.05457 3.6107756e-07 7.2061365e-07 2.9630182e-07 6.6317212e-08 -389.05457 0 652400 -389.05457 -389.05457 5.6216324e-08 7.8205286e-08 2.9744199e-08 6.0699486e-08 -389.05457 0 652465 -389.05457 -389.05457 1.1614784e-09 -2.0286706e-10 -3.0947096e-09 6.7820118e-09 -389.05457 0 Loop time of 0.371527 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053854839 -389.054567275 -389.054567275 Force two-norm initial, final = 0.19922 1.32867e-11 Force max component initial, final = 0.155455 8.06199e-12 Final line search alpha, max atom move = 1 8.06199e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30434 | 0.30434 | 0.30434 | 0.0 | 81.92 Neigh | 0.01479 | 0.01479 | 0.01479 | 0.0 | 3.98 Comm | 0.012829 | 0.012829 | 0.012829 | 0.0 | 3.45 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.14 Other | | 0.03894 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652465 -389.10328 -389.10328 -102.94897 -46.746568 -68.901581 -193.19875 -389.10328 0 652500 -389.10436 -389.10436 -5.033391 -4.3494557 -6.2865837 -4.4641335 -389.10436 0 652600 -389.10439 -389.10439 -0.22835603 -0.043946924 -0.29302164 -0.34809951 -389.10439 0 652700 -389.10439 -389.10439 -0.12288196 0.24366475 -0.29295539 -0.31935524 -389.10439 0 652800 -389.10439 -389.10439 -0.10672997 -0.17971053 -0.059743566 -0.080735823 -389.10439 0 652900 -389.10439 -389.10439 -8.9180509e-05 -9.5097682e-05 0.00035305307 -0.00052549691 -389.10439 0 653000 -389.10439 -389.10439 -7.3285264e-06 -2.3661945e-06 -5.5204593e-06 -1.4098925e-05 -389.10439 0 653100 -389.10439 -389.10439 3.1794614e-09 2.9190986e-08 -4.252574e-08 2.2873138e-08 -389.10439 0 653164 -389.10439 -389.10439 -2.3080724e-08 -7.8713557e-08 1.5792652e-07 -1.4845514e-07 -389.10439 0 Loop time of 0.455935 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.103284248 -389.104387881 -389.104387881 Force two-norm initial, final = 0.276009 2.74877e-10 Force max component initial, final = 0.22964 1.87679e-10 Final line search alpha, max atom move = 1 1.87679e-10 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.374 | 0.374 | 0.374 | 0.0 | 82.03 Neigh | 0.016669 | 0.016669 | 0.016669 | 0.0 | 3.66 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 3.46 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.14 Other | | 0.04877 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653164 -389.15998 -389.15998 -165.20837 -78.697324 -76.598661 -340.32913 -389.15998 0 653200 -389.16186 -389.16186 -24.156378 -16.382381 -12.430462 -43.65629 -389.16186 0 653300 -389.16195 -389.16195 0.18888223 -0.38325977 1.9070181 -0.95711163 -389.16195 0 653400 -389.16195 -389.16195 1.9886968 1.180336 3.1345613 1.651193 -389.16195 0 653500 -389.16195 -389.16195 0.25156775 0.74558668 -0.38918153 0.39829809 -389.16195 0 653600 -389.16195 -389.16195 0.01062615 -0.012438768 0.047377027 -0.003059808 -389.16195 0 653700 -389.16195 -389.16195 -1.9532725e-06 0.0040840218 -0.0074338672 0.0033439855 -389.16195 0 653800 -389.16195 -389.16195 0.00057875813 0.00057168063 -0.00021657399 0.0013811677 -389.16195 0 653900 -389.16195 -389.16195 8.0872035e-07 6.6371131e-07 1.0362373e-06 7.2621242e-07 -389.16195 0 654000 -389.16195 -389.16195 1.1453697e-08 1.4456949e-08 -9.7983097e-08 1.1788724e-07 -389.16195 0 654043 -389.16195 -389.16195 -5.420086e-09 -4.3451714e-09 -2.4722944e-10 -1.1667857e-08 -389.16195 0 Loop time of 0.610797 on 1 procs for 879 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159984268 -389.161951552 -389.161951552 Force two-norm initial, final = 0.447624 3.42508e-11 Force max component initial, final = 0.404447 1.38667e-11 Final line search alpha, max atom move = 1 1.38667e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49057 | 0.49057 | 0.49057 | 0.0 | 80.32 Neigh | 0.032217 | 0.032217 | 0.032217 | 0.0 | 5.27 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 3.56 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.14 Other | | 0.06531 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 98 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654043 -389.22041 -389.22041 -183.60755 -77.232929 -66.218823 -407.37089 -389.22041 0 654100 -389.22282 -389.22282 1.5912128 13.596108 -12.694966 3.8724963 -389.22282 0 654200 -389.22285 -389.22285 3.9852437 4.6153488 2.8674583 4.4729241 -389.22285 0 654300 -389.22286 -389.22286 2.2295996 3.2273948 2.4104286 1.0509755 -389.22286 0 654400 -389.22287 -389.22287 0.63105301 -14.331977 2.7105208 13.514615 -389.22287 0 654500 -389.22288 -389.22288 -0.14358044 -0.94373079 -0.14872067 0.66171016 -389.22288 0 654600 -389.22288 -389.22288 0.34744031 1.1533696 0.25491548 -0.36596417 -389.22288 0 654700 -389.22288 -389.22288 -0.5924601 -0.50277507 -0.89136901 -0.38323621 -389.22288 0 654800 -389.22288 -389.22288 0.42691855 0.40758729 0.46654057 0.40662779 -389.22288 0 654900 -389.22288 -389.22288 -0.00035265576 0.00018217202 -0.00055484755 -0.00068529176 -389.22288 0 655000 -389.22288 -389.22288 1.2463892e-06 1.1141395e-06 1.0487407e-06 1.5762875e-06 -389.22288 0 655100 -389.22288 -389.22288 -2.6653787e-09 -2.477242e-09 -8.1348039e-09 2.6159098e-09 -389.22288 0 655172 -389.22288 -389.22288 -4.7215357e-09 -3.2662577e-09 -4.3719919e-09 -6.5263575e-09 -389.22288 0 Loop time of 0.767179 on 1 procs for 1129 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220408299 -389.222877489 -389.222877489 Force two-norm initial, final = 0.521756 1.23947e-11 Force max component initial, final = 0.483981 7.75461e-12 Final line search alpha, max atom move = 1 7.75461e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62556 | 0.62556 | 0.62556 | 0.0 | 81.54 Neigh | 0.032331 | 0.032331 | 0.032331 | 0.0 | 4.21 Comm | 0.026813 | 0.026813 | 0.026813 | 0.0 | 3.50 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.13 Other | | 0.08124 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 84 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655172 -389.27778 -389.27778 -190.79424 -96.758154 -40.264127 -435.36045 -389.27778 0 655200 -389.28019 -389.28019 3.397366 -0.11745388 5.2572496 5.0523024 -389.28019 0 655300 -389.28043 -389.28043 -7.285239 -11.410242 -6.2186597 -4.2268151 -389.28043 0 655400 -389.28043 -389.28043 0.27165896 0.34461296 0.2156594 0.25470452 -389.28043 0 655500 -389.28043 -389.28043 0.10200476 0.11650054 0.054867122 0.13464662 -389.28043 0 655600 -389.28043 -389.28043 0.0096424985 0.0088422515 0.018766523 0.0013187208 -389.28043 0 655700 -389.28043 -389.28043 0.0001905077 -0.0004133327 0.00052518963 0.00045966617 -389.28043 0 655777 -389.28043 -389.28043 -1.4649159e-07 2.5687935e-06 -5.367417e-06 2.3591487e-06 -389.28043 0 Loop time of 0.388057 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277784969 -389.280432863 -389.280432863 Force two-norm initial, final = 0.553734 1.45107e-08 Force max component initial, final = 0.517074 6.37213e-09 Final line search alpha, max atom move = 1 6.37213e-09 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30691 | 0.30691 | 0.30691 | 0.0 | 79.09 Neigh | 0.026261 | 0.026261 | 0.026261 | 0.0 | 6.77 Comm | 0.013974 | 0.013974 | 0.013974 | 0.0 | 3.60 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.14 Other | | 0.04029 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655777 -389.32514 -389.32514 -176.62183 -95.443072 -10.832193 -423.59022 -389.32514 0 655800 -389.32731 -389.32731 -78.452997 -107.95202 -50.172683 -77.234291 -389.32731 0 655900 -389.32762 -389.32762 0.32945984 -0.45759352 1.1089014 0.33707169 -389.32762 0 656000 -389.32762 -389.32762 -0.1713606 -0.099621322 -0.10035748 -0.31410299 -389.32762 0 656100 -389.32762 -389.32762 -0.12232773 -0.10758708 0.0091911267 -0.26858722 -389.32762 0 656200 -389.32762 -389.32762 -0.0031785903 -0.011492827 -0.0056103442 0.0075674004 -389.32762 0 656300 -389.32762 -389.32762 -0.034217489 -0.056006192 -0.030392983 -0.016253293 -389.32762 0 656374 -389.32762 -389.32762 -0.0020461258 -0.0017903221 -0.0010948092 -0.0032532461 -389.32762 0 Loop time of 0.389769 on 1 procs for 597 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325143188 -389.327624562 -389.327624562 Force two-norm initial, final = 0.53445 8.25467e-06 Force max component initial, final = 0.502935 3.86344e-06 Final line search alpha, max atom move = 1 3.86344e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31473 | 0.31473 | 0.31473 | 0.0 | 80.75 Neigh | 0.019147 | 0.019147 | 0.019147 | 0.0 | 4.91 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 3.58 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.14 Other | | 0.04128 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656374 -389.35708 -389.35708 -165.6569 -101.17273 9.5763466 -405.37432 -389.35708 0 656400 -389.3588 -389.3588 -8.5791765 -6.8690979 -6.1656515 -12.70278 -389.3588 0 656500 -389.35909 -389.35909 -0.83162943 3.3863045 -1.6050029 -4.2761899 -389.35909 0 656600 -389.3591 -389.3591 -0.46448432 0.037065909 -1.0469003 -0.38361857 -389.3591 0 656700 -389.3591 -389.3591 -0.50886323 -0.50793588 -0.64277852 -0.3758753 -389.3591 0 656800 -389.3591 -389.3591 0.039289121 0.036696406 0.043416412 0.037754545 -389.3591 0 656900 -389.3591 -389.3591 0.00014808016 0.00010582975 -0.00046243411 0.00080084485 -389.3591 0 656959 -389.3591 -389.3591 -1.1712765e-05 -2.1159261e-05 -8.0483989e-06 -5.9306345e-06 -389.3591 0 Loop time of 0.409859 on 1 procs for 585 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35708449 -389.35909731 -389.35909731 Force two-norm initial, final = 0.509896 2.90557e-08 Force max component initial, final = 0.481151 2.51052e-08 Final line search alpha, max atom move = 1 2.51052e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31445 | 0.31445 | 0.31445 | 0.0 | 76.72 Neigh | 0.037958 | 0.037958 | 0.037958 | 0.0 | 9.26 Comm | 0.015322 | 0.015322 | 0.015322 | 0.0 | 3.74 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.13 Other | | 0.04148 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 106 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656959 -389.36572 -389.36572 -64.490394 -59.983403 22.02793 -155.51571 -389.36572 0 657000 -389.36588 -389.36588 -1.9973579 11.310516 -13.238256 -4.0643341 -389.36588 0 657100 -389.36589 -389.36589 -0.002827865 -0.19844456 -0.090022595 0.27998356 -389.36589 0 657200 -389.36589 -389.36589 -0.010423666 0.017054918 0.082956485 -0.1312824 -389.36589 0 657300 -389.36589 -389.36589 0.00053680413 0.00028456291 -0.00026882469 0.0015946742 -389.36589 0 657400 -389.36589 -389.36589 1.7999312e-05 4.0233049e-05 -4.7555488e-06 1.8520436e-05 -389.36589 0 657500 -389.36589 -389.36589 1.864601e-07 9.7966806e-08 6.4528708e-09 4.5496063e-07 -389.36589 0 657538 -389.36589 -389.36589 -2.6347178e-09 -9.6160317e-11 2.7666005e-09 -1.0574594e-08 -389.36589 0 Loop time of 0.353603 on 1 procs for 579 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365721837 -389.36589176 -389.36589176 Force two-norm initial, final = 0.20117 3.20534e-11 Force max component initial, final = 0.184531 1.25485e-11 Final line search alpha, max atom move = 1 1.25485e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29451 | 0.29451 | 0.29451 | 0.0 | 83.29 Neigh | 0.0086818 | 0.0086818 | 0.0086818 | 0.0 | 2.46 Comm | 0.012053 | 0.012053 | 0.012053 | 0.0 | 3.41 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.14 Other | | 0.03777 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 657538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657538 -389.33827 -389.33827 92.969511 16.911727 57.813241 204.18357 -389.33827 0 657600 -389.33924 -389.33924 -1.1803651 -10.719477 9.841512 -2.6631298 -389.33924 0 657700 -389.33925 -389.33925 0.7643782 1.1705628 0.77798434 0.34458742 -389.33925 0 657800 -389.33925 -389.33925 0.030901973 0.052622868 -0.024608394 0.064691445 -389.33925 0 657900 -389.33925 -389.33925 -0.0016972808 -0.0013402408 -0.0011637922 -0.0025878094 -389.33925 0 658000 -389.33925 -389.33925 3.3644555e-06 4.0545709e-06 -1.6939727e-05 2.2978522e-05 -389.33925 0 658100 -389.33925 -389.33925 -2.4828777e-09 6.0262038e-08 -2.0470959e-08 -4.7239712e-08 -389.33925 0 658168 -389.33925 -389.33925 -1.0111619e-09 -2.2337141e-09 -2.4546223e-09 1.6548506e-09 -389.33925 0 Loop time of 0.382218 on 1 procs for 630 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338274335 -389.33924762 -389.33924762 Force two-norm initial, final = 0.276967 1.16598e-11 Force max component initial, final = 0.242253 3.14827e-12 Final line search alpha, max atom move = 1 3.14827e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31733 | 0.31733 | 0.31733 | 0.0 | 83.02 Neigh | 0.010719 | 0.010719 | 0.010719 | 0.0 | 2.80 Comm | 0.013069 | 0.013069 | 0.013069 | 0.0 | 3.42 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.14 Other | | 0.04047 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 658168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658168 -389.27856 -389.27856 219.41621 112.75794 88.619773 456.87091 -389.27856 0 658200 -389.28182 -389.28182 1.8420436 -5.9001183 7.8402251 3.5860241 -389.28182 0 658300 -389.28197 -389.28197 -0.71824286 -0.22039856 -0.59463402 -1.339696 -389.28197 0 658400 -389.28197 -389.28197 -0.87395264 -1.5596418 -0.75681587 -0.30540029 -389.28197 0 658500 -389.28197 -389.28197 -0.41876723 -0.19220936 -0.138253 -0.92583934 -389.28197 0 658600 -389.28197 -389.28197 -0.048947768 -0.024748074 -0.066573663 -0.055521567 -389.28197 0 658700 -389.28197 -389.28197 -0.026996404 -0.037072913 -0.023779023 -0.020137276 -389.28197 0 658800 -389.28197 -389.28197 -5.7673923e-05 -5.064447e-05 -7.5192762e-05 -4.7184536e-05 -389.28197 0 658900 -389.28197 -389.28197 4.910388e-05 3.7525191e-05 6.0060693e-05 4.9725756e-05 -389.28197 0 659000 -389.28197 -389.28197 -6.0208233e-09 5.0771771e-10 -1.8643946e-08 7.3758334e-11 -389.28197 0 659100 -389.28197 -389.28197 2.829898e-09 2.211572e-09 3.9154995e-10 5.8865721e-09 -389.28197 0 659135 -389.28197 -389.28197 -4.0560906e-09 -7.0903465e-09 -3.0411092e-09 -2.0368162e-09 -389.28197 0 Loop time of 0.580341 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278556097 -389.28197311 -389.28197311 Force two-norm initial, final = 0.607556 1.12873e-11 Force max component initial, final = 0.542128 8.4173e-12 Final line search alpha, max atom move = 1 8.4173e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47801 | 0.47801 | 0.47801 | 0.0 | 82.37 Neigh | 0.020001 | 0.020001 | 0.020001 | 0.0 | 3.45 Comm | 0.020124 | 0.020124 | 0.020124 | 0.0 | 3.47 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.14 Other | | 0.06125 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659135 -389.19428 -389.19428 285.82316 169.80216 94.04321 593.6241 -389.19428 0 659200 -389.19952 -389.19952 -31.889497 -18.976354 -41.894887 -34.79725 -389.19952 0 659300 -389.19959 -389.19959 0.035270562 -0.11068213 -0.072146921 0.28864074 -389.19959 0 659400 -389.19959 -389.19959 0.11011535 0.025873052 0.17747826 0.12699474 -389.19959 0 659500 -389.19959 -389.19959 -0.0022771682 -0.021479507 -0.033594909 0.048242911 -389.19959 0 659600 -389.19959 -389.19959 -5.5758552e-05 -6.7402272e-05 -3.4974677e-05 -6.4898708e-05 -389.19959 0 659700 -389.19959 -389.19959 -5.000957e-08 -2.456482e-06 -9.544756e-07 3.2609289e-06 -389.19959 0 659800 -389.19959 -389.19959 -1.0504404e-07 -7.0341914e-08 -1.6604754e-07 -7.874266e-08 -389.19959 0 659900 -389.19959 -389.19959 -7.1866849e-09 9.2761212e-09 -1.3471258e-08 -1.7364918e-08 -389.19959 0 659973 -389.19959 -389.19959 8.2784117e-09 -4.8933198e-10 1.8045644e-08 7.2789233e-09 -389.19959 0 Loop time of 0.526863 on 1 procs for 838 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.194277684 -389.199594876 -389.199594876 Force two-norm initial, final = 0.788897 2.52271e-11 Force max component initial, final = 0.704607 2.14266e-11 Final line search alpha, max atom move = 1 2.14266e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42368 | 0.42368 | 0.42368 | 0.0 | 80.42 Neigh | 0.027943 | 0.027943 | 0.027943 | 0.0 | 5.30 Comm | 0.018788 | 0.018788 | 0.018788 | 0.0 | 3.57 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.15 Other | | 0.05555 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659973 -389.09359 -389.09359 321.29078 172.20983 93.871003 697.79149 -389.09359 0 660000 -389.09994 -389.09994 -4.7230055 -26.099881 2.3423311 9.5885336 -389.09994 0 660100 -389.10036 -389.10036 -3.7526271 -4.1327884 -4.9056528 -2.2194402 -389.10036 0 660200 -389.10037 -389.10037 -7.1537867 -5.2079998 -9.6340382 -6.6193219 -389.10037 0 660300 -389.10038 -389.10038 -3.9132533 -3.968049 -4.7060191 -3.0656916 -389.10038 0 660400 -389.10041 -389.10041 0.6789258 1.0203209 -0.72901079 1.7454673 -389.10041 0 660500 -389.10041 -389.10041 -0.030590441 -0.078266711 -0.030697713 0.017193101 -389.10041 0 660537 -389.10041 -389.10041 0.00078680068 -0.0014533016 0.0012768494 0.0025368542 -389.10041 0 Loop time of 0.358047 on 1 procs for 564 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093585767 -389.100412668 -389.100412668 Force two-norm initial, final = 0.910878 9.16353e-06 Force max component initial, final = 0.828569 3.01195e-06 Final line search alpha, max atom move = 1 3.01195e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28456 | 0.28456 | 0.28456 | 0.0 | 79.47 Neigh | 0.024601 | 0.024601 | 0.024601 | 0.0 | 6.87 Comm | 0.012791 | 0.012791 | 0.012791 | 0.0 | 3.57 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.13 Other | | 0.03554 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660537 -388.98649 -388.98649 356.41795 190.48698 108.03332 770.73354 -388.98649 0 660600 -388.99428 -388.99428 -12.583255 -17.24865 -23.973886 3.4727708 -388.99428 0 660700 -388.99447 -388.99447 -0.39106888 -0.67274573 -0.035410969 -0.46504994 -388.99447 0 660800 -388.99448 -388.99448 -0.50984424 -0.17978709 -1.0402809 -0.30946473 -388.99448 0 660900 -388.99448 -388.99448 0.18889486 1.0365137 -0.30911028 -0.16071883 -388.99448 0 661000 -388.99448 -388.99448 0.0090046497 0.039128521 -0.0085875647 -0.0035270068 -388.99448 0 661009 -388.99448 -388.99448 -0.027665925 -0.033195876 -0.02189136 -0.027910538 -388.99448 0 Loop time of 0.305637 on 1 procs for 472 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986493422 -388.99447825 -388.99447825 Force two-norm initial, final = 1.0015 6.11129e-05 Force max component initial, final = 0.915615 3.9463e-05 Final line search alpha, max atom move = 1 3.9463e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2371 | 0.2371 | 0.2371 | 0.0 | 77.57 Neigh | 0.027919 | 0.027919 | 0.027919 | 0.0 | 9.13 Comm | 0.011034 | 0.011034 | 0.011034 | 0.0 | 3.61 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.04 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.12 Other | | 0.02912 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661009 -388.88289 -388.88289 398.99459 251.80456 129.65368 815.52553 -388.88289 0 661100 -388.89146 -388.89146 8.5737557 12.501136 20.603811 -7.3836796 -388.89146 0 661200 -388.89164 -388.89164 3.6132488 10.410515 -0.01195109 0.44118252 -388.89164 0 661300 -388.89173 -388.89173 -1.1080736 -3.4196013 -2.0613011 2.1566817 -388.89173 0 661400 -388.89175 -388.89175 1.7729514 -0.31579896 2.5240886 3.1105646 -388.89175 0 661500 -388.89175 -388.89175 0.43804946 0.82491444 0.46336452 0.02586941 -388.89175 0 661600 -388.89175 -388.89175 0.16998166 0.46607984 0.029758303 0.014106846 -388.89175 0 661700 -388.89175 -388.89175 0.093321312 0.12764813 0.019421465 0.13289434 -388.89175 0 661800 -388.89175 -388.89175 -0.005044387 -0.010452711 -0.0053704009 0.0006899504 -388.89175 0 661900 -388.89175 -388.89175 3.3327292e-06 6.0661294e-06 1.0883225e-05 -6.951167e-06 -388.89175 0 662000 -388.89175 -388.89175 9.036878e-08 1.1803613e-07 -3.1558973e-07 4.6865995e-07 -388.89175 0 662100 -388.89175 -388.89175 1.3021119e-08 1.3219089e-08 1.2991312e-08 1.2852956e-08 -388.89175 0 662141 -388.89175 -388.89175 -1.4788216e-08 -1.4955825e-08 -1.9479716e-08 -9.9291069e-09 -388.89175 0 Loop time of 0.738297 on 1 procs for 1132 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.882894632 -388.891750284 -388.891750284 Force two-norm initial, final = 1.07301 3.20037e-11 Force max component initial, final = 0.96938 2.3171e-11 Final line search alpha, max atom move = 1 2.3171e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5632 | 0.5632 | 0.5632 | 0.0 | 76.28 Neigh | 0.076969 | 0.076969 | 0.076969 | 0.0 | 10.43 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 3.69 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.13 Other | | 0.06977 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 243 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662141 -388.85186 -388.85186 177.96623 38.81279 132.57977 362.50614 -388.85186 0 662200 -388.85345 -388.85345 -6.1204379 20.278783 -9.8251302 -28.814966 -388.85345 0 662300 -388.8535 -388.8535 -0.80851369 -0.32084454 -0.24805059 -1.8566459 -388.8535 0 662400 -388.8535 -388.8535 -0.31209786 -0.34231327 0.16550049 -0.7594808 -388.8535 0 662500 -388.8535 -388.8535 0.33907281 0.39708578 0.34540396 0.2747287 -388.8535 0 662599 -388.8535 -388.8535 0.00020471361 -7.1528527e-06 -0.00062768395 0.0012489776 -388.8535 0 Loop time of 0.283526 on 1 procs for 458 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.851855141 -388.853499868 -388.853499868 Force two-norm initial, final = 0.476219 1.79643e-06 Force max component initial, final = 0.431188 1.48557e-06 Final line search alpha, max atom move = 1 1.48557e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22648 | 0.22648 | 0.22648 | 0.0 | 79.88 Neigh | 0.01885 | 0.01885 | 0.01885 | 0.0 | 6.65 Comm | 0.0099504 | 0.0099504 | 0.0099504 | 0.0 | 3.51 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.13 Other | | 0.02783 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662599 -388.75294 -388.75294 401.66857 291.25464 121.13519 792.61588 -388.75294 0 662600 -388.75325 -388.75325 -182.65227 -250.3947 -346.8265 49.264387 -388.75325 0 662700 -388.76189 -388.76189 9.2301464 7.6429799 29.141929 -9.0944698 -388.76189 0 662800 -388.76225 -388.76225 1.8788008 -2.5758305 3.5693925 4.6428404 -388.76225 0 662900 -388.76225 -388.76225 1.2676204 2.2743586 1.0395311 0.48897139 -388.76225 0 663000 -388.76226 -388.76226 -0.098360368 -0.12784133 -0.13121621 -0.036023556 -388.76226 0 663100 -388.76226 -388.76226 0.0033837771 0.0051985795 0.0049330997 1.9652247e-05 -388.76226 0 663200 -388.76226 -388.76226 -0.00048059159 -0.0004405981 -0.00041222663 -0.00058895003 -388.76226 0 663300 -388.76226 -388.76226 -4.7289622e-05 8.204996e-06 -0.00020984222 5.9768358e-05 -388.76226 0 663305 -388.76226 -388.76226 -3.2273446e-08 2.6495523e-07 -1.026724e-07 -2.5910317e-07 -388.76226 0 Loop time of 0.483664 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.752942339 -388.762257399 -388.762257399 Force two-norm initial, final = 1.05715 1.34552e-08 Force max component initial, final = 0.943105 3.59652e-09 Final line search alpha, max atom move = 0.5 1.79826e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36982 | 0.36982 | 0.36982 | 0.0 | 76.46 Neigh | 0.04837 | 0.04837 | 0.04837 | 0.0 | 10.00 Comm | 0.017689 | 0.017689 | 0.017689 | 0.0 | 3.66 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.13 Other | | 0.04705 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663305 -388.678 -388.678 373.8894 297.99596 103.46299 720.20926 -388.678 0 663400 -388.68625 -388.68625 -3.8501833 -6.7678634 -0.042038459 -4.7406481 -388.68625 0 663500 -388.68629 -388.68629 -3.9080101 -0.26294166 -2.899199 -8.5618897 -388.68629 0 663600 -388.6863 -388.6863 -5.8387814 -0.8107217 -9.3423963 -7.3632262 -388.6863 0 663700 -388.68631 -388.68631 0.41700968 0.36366295 -0.1468237 1.0341898 -388.68631 0 663800 -388.68631 -388.68631 0.87864509 0.78431497 1.0149671 0.83665319 -388.68631 0 663900 -388.68631 -388.68631 0.21776203 0.008381337 0.37717106 0.2677337 -388.68631 0 664000 -388.68631 -388.68631 0.22066868 0.088421784 0.45242458 0.12115967 -388.68631 0 664100 -388.68631 -388.68631 8.1364416e-05 -0.004306236 -0.0021184816 0.0066688109 -388.68631 0 664200 -388.68631 -388.68631 -0.00021924827 -0.00035451139 -0.00029656676 -6.6666683e-06 -388.68631 0 664300 -388.68631 -388.68631 -4.5745845e-07 -4.3072758e-07 -1.2071884e-06 2.6554067e-07 -388.68631 0 664400 -388.68631 -388.68631 2.3616352e-08 -1.4034889e-08 5.6863986e-08 2.8019958e-08 -388.68631 0 664500 -388.68631 -388.68631 4.9842061e-10 6.2706256e-10 7.4344879e-10 1.2475048e-10 -388.68631 0 664536 -388.68631 -388.68631 4.3468369e-09 7.6099261e-09 4.9982872e-10 4.930756e-09 -388.68631 0 Loop time of 0.751375 on 1 procs for 1231 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.677995741 -388.686313633 -388.686313633 Force two-norm initial, final = 0.971964 1.11241e-11 Force max component initial, final = 0.857623 9.06789e-12 Final line search alpha, max atom move = 1 9.06789e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61251 | 0.61251 | 0.61251 | 0.0 | 81.52 Neigh | 0.036847 | 0.036847 | 0.036847 | 0.0 | 4.90 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 3.41 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.14 Other | | 0.07519 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 123 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664536 -388.61932 -388.61932 328.98351 299.41449 79.032595 608.50346 -388.61932 0 664600 -388.62658 -388.62658 32.930057 -15.885927 81.586671 33.089428 -388.62658 0 664700 -388.62685 -388.62685 3.9518775 5.6952417 1.9595284 4.2008623 -388.62685 0 664800 -388.62685 -388.62685 0.14532839 -0.19637185 0.14795409 0.48440295 -388.62685 0 664900 -388.62686 -388.62686 0.0039168637 0.046160739 0.0033941011 -0.037804249 -388.62686 0 665000 -388.62686 -388.62686 0.00089604254 0.0012594953 0.00079380511 0.00063482724 -388.62686 0 665100 -388.62686 -388.62686 9.4074398e-06 3.8232802e-06 7.4567784e-06 1.6942261e-05 -388.62686 0 665155 -388.62686 -388.62686 -3.4645475e-05 -2.0751808e-06 -3.8321151e-05 -6.3540092e-05 -388.62686 0 Loop time of 0.411008 on 1 procs for 619 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619317272 -388.626856452 -388.626856452 Force two-norm initial, final = 0.843255 8.87976e-08 Force max component initial, final = 0.725157 7.57149e-08 Final line search alpha, max atom move = 1 7.57149e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32265 | 0.32265 | 0.32265 | 0.0 | 78.50 Neigh | 0.032771 | 0.032771 | 0.032771 | 0.0 | 7.97 Comm | 0.014609 | 0.014609 | 0.014609 | 0.0 | 3.55 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.15 Other | | 0.04028 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665155 -388.58078 -388.58078 298.00831 330.00425 54.139754 509.88093 -388.58078 0 665200 -388.58783 -388.58783 -40.114684 -43.447569 -38.390462 -38.506021 -388.58783 0 665300 -388.58912 -388.58912 -1.710694 -1.2243998 -1.3251625 -2.5825198 -388.58912 0 665400 -388.58913 -388.58913 1.3383896 2.4906989 4.4044546 -2.8799847 -388.58913 0 665500 -388.58913 -388.58913 0.33344335 0.18882471 0.48503225 0.3264731 -388.58913 0 665600 -388.58913 -388.58913 0.12780579 0.09539047 0.1783087 0.1097182 -388.58913 0 665700 -388.58913 -388.58913 0.055085706 0.065514211 0.066360914 0.033381994 -388.58913 0 665800 -388.58913 -388.58913 0.11131262 0.028843199 0.11895748 0.18613718 -388.58913 0 665900 -388.58913 -388.58913 -0.064997461 0.0083589351 -0.30039951 0.097048191 -388.58913 0 666000 -388.58913 -388.58913 -0.00012993327 0.0023618694 -0.0013871201 -0.0013645492 -388.58913 0 666100 -388.58913 -388.58913 -9.1145895e-06 -3.3076991e-05 6.1294257e-05 -5.5561035e-05 -388.58913 0 666200 -388.58913 -388.58913 -1.7447522e-08 -4.6008184e-08 6.4646749e-08 -7.0981133e-08 -388.58913 0 666300 -388.58913 -388.58913 -8.1434046e-09 -1.7048845e-09 -3.7573217e-08 1.4847887e-08 -388.58913 0 666367 -388.58913 -388.58913 1.1358013e-10 -3.2853134e-10 4.0771579e-10 2.6155594e-10 -388.58913 0 Loop time of 0.7867 on 1 procs for 1212 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.580783784 -388.589129083 -388.589129083 Force two-norm initial, final = 0.749332 3.88452e-12 Force max component initial, final = 0.608124 9.71855e-13 Final line search alpha, max atom move = 1 9.71855e-13 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6547 | 0.6547 | 0.6547 | 0.0 | 83.22 Neigh | 0.019192 | 0.019192 | 0.019192 | 0.0 | 2.44 Comm | 0.02675 | 0.02675 | 0.02675 | 0.0 | 3.40 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.14 Other | | 0.08476 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666367 -388.56783 -388.56783 234.54445 297.44982 33.853894 372.32963 -388.56783 0 666400 -388.57251 -388.57251 -82.185726 -27.654202 -69.867691 -149.03529 -388.57251 0 666500 -388.57488 -388.57488 -21.158712 -33.053573 -57.692994 27.270432 -388.57488 0 666600 -388.57518 -388.57518 4.8496907 8.1351873 2.6077939 3.806091 -388.57518 0 666700 -388.57518 -388.57518 0.90519415 0.96813038 0.55478555 1.1926665 -388.57518 0 666800 -388.57519 -388.57519 0.075356001 0.13475178 0.3907057 -0.29938948 -388.57519 0 666900 -388.57519 -388.57519 -0.0024900508 -0.0021726807 -0.0033532677 -0.0019442038 -388.57519 0 667000 -388.57519 -388.57519 3.2072628e-05 -1.2046899e-05 5.0697289e-05 5.7567493e-05 -388.57519 0 667100 -388.57519 -388.57519 -1.1446293e-06 -3.6532911e-06 3.6634423e-06 -3.4440389e-06 -388.57519 0 667200 -388.57519 -388.57519 -8.0670671e-06 -3.5184625e-06 -1.2087861e-05 -8.5948777e-06 -388.57519 0 667210 -388.57519 -388.57519 -1.3802347e-07 5.0833603e-07 -7.4539478e-07 -1.7701166e-07 -388.57519 0 Loop time of 0.588321 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.567827583 -388.575185042 -388.575185042 Force two-norm initial, final = 0.583362 2.23146e-09 Force max component initial, final = 0.444593 8.91583e-10 Final line search alpha, max atom move = 1 8.91583e-10 Iterations, force evaluations = 843 1685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43082 | 0.43082 | 0.43082 | 0.0 | 73.23 Neigh | 0.079621 | 0.079621 | 0.079621 | 0.0 | 13.53 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 3.82 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.12 Other | | 0.05459 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 224 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667210 -388.57107 -388.57107 175.93204 216.75005 34.008524 277.03756 -388.57107 0 667300 -388.57384 -388.57384 -3.8891766 12.792902 -12.505663 -11.954769 -388.57384 0 667400 -388.57392 -388.57392 0.11803997 0.6500764 -0.12010623 -0.17585028 -388.57392 0 667500 -388.57392 -388.57392 0.88444851 0.19379734 1.5232295 0.93631866 -388.57392 0 667600 -388.57392 -388.57392 0.12940486 0.13671343 0.13707505 0.11442608 -388.57392 0 667700 -388.57392 -388.57392 0.001829316 0.0015306594 0.0022196853 0.0017376032 -388.57392 0 667800 -388.57392 -388.57392 4.5044404e-05 5.1709888e-05 3.8947582e-05 4.4475741e-05 -388.57392 0 667900 -388.57392 -388.57392 3.3672413e-07 2.9287135e-07 3.7807279e-07 3.3922826e-07 -388.57392 0 667966 -388.57392 -388.57392 9.31899e-09 9.4544686e-09 1.9056277e-08 -5.5377516e-10 -388.57392 0 Loop time of 0.514796 on 1 procs for 756 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.571069552 -388.573921514 -388.573921514 Force two-norm initial, final = 0.429753 2.63652e-11 Force max component initial, final = 0.331233 2.28066e-11 Final line search alpha, max atom move = 1 2.28066e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41375 | 0.41375 | 0.41375 | 0.0 | 80.37 Neigh | 0.029796 | 0.029796 | 0.029796 | 0.0 | 5.79 Comm | 0.018049 | 0.018049 | 0.018049 | 0.0 | 3.51 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.13 Other | | 0.05239 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667966 -388.57514 -388.57514 58.980645 57.987081 18.800446 100.15441 -388.57514 0 668000 -388.57541 -388.57541 7.5910925 -18.118671 35.705894 5.1860548 -388.57541 0 668100 -388.57547 -388.57547 -0.00102217 0.035977122 -0.019266027 -0.019777604 -388.57547 0 668200 -388.57547 -388.57547 -0.033496405 -0.21122433 0.039759844 0.070975272 -388.57547 0 668300 -388.57547 -388.57547 -0.0032081647 -0.0027467674 -0.0032758465 -0.0036018803 -388.57547 0 668400 -388.57547 -388.57547 -3.7427639e-05 0.00015575614 -1.255388e-05 -0.00025548518 -388.57547 0 668500 -388.57547 -388.57547 -5.9401232e-09 2.1303998e-07 -3.0292798e-07 7.2067629e-08 -388.57547 0 668566 -388.57547 -388.57547 -9.1899834e-09 -1.6506922e-08 -3.0926966e-09 -7.970332e-09 -388.57547 0 Loop time of 0.371326 on 1 procs for 600 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575136 -388.575470205 -388.575470205 Force two-norm initial, final = 0.142817 2.37047e-11 Force max component initial, final = 0.119843 1.97569e-11 Final line search alpha, max atom move = 1 1.97569e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31012 | 0.31012 | 0.31012 | 0.0 | 83.52 Neigh | 0.0099461 | 0.0099461 | 0.0099461 | 0.0 | 2.68 Comm | 0.012417 | 0.012417 | 0.012417 | 0.0 | 3.34 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.13 Other | | 0.03825 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 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 : 668566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668566 -388.57583 -388.57583 -31.42071 -26.942801 -15.572145 -51.747182 -388.57583 0 668600 -388.57592 -388.57592 7.0972051 8.2482304 6.9943842 6.0490007 -388.57592 0 668700 -388.57593 -388.57593 4.0815605 6.4769285 5.364994 0.40275907 -388.57593 0 668800 -388.57593 -388.57593 0.44685378 0.24809149 0.53171938 0.56075048 -388.57593 0 668900 -388.57593 -388.57593 0.61828531 1.1614669 0.64755728 0.045831685 -388.57593 0 669000 -388.57593 -388.57593 0.00011195392 -0.0052704607 0.0016322162 0.0039741063 -388.57593 0 669044 -388.57593 -388.57593 0.069101517 0.073264183 0.062332832 0.071707537 -388.57593 0 Loop time of 0.312769 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575827101 -388.575934985 -388.575934985 Force two-norm initial, final = 0.0741195 0.000143938 Force max component initial, final = 0.0619365 8.76774e-05 Final line search alpha, max atom move = 1 8.76774e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25797 | 0.25797 | 0.25797 | 0.0 | 82.48 Neigh | 0.011254 | 0.011254 | 0.011254 | 0.0 | 3.60 Comm | 0.011104 | 0.011104 | 0.011104 | 0.0 | 3.55 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.13 Other | | 0.03194 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669044 -388.57546 -388.57546 -136.21592 -156.55732 -42.038118 -210.05232 -388.57546 0 669100 -388.57707 -388.57707 20.650596 17.732107 20.331458 23.888224 -388.57707 0 669200 -388.57722 -388.57722 0.10407274 0.89839443 -0.52723728 -0.058938923 -388.57722 0 669300 -388.57722 -388.57722 -0.014184567 -0.063470954 -0.0088430639 0.029760318 -388.57722 0 669400 -388.57722 -388.57722 0.0047557126 0.011438883 -0.013221434 0.016049689 -388.57722 0 669500 -388.57722 -388.57722 0.00011911037 0.0011502317 9.4094547e-05 -0.00088699517 -388.57722 0 669600 -388.57722 -388.57722 3.4710732e-05 4.5383147e-05 -7.3916838e-06 6.6140733e-05 -388.57722 0 669700 -388.57722 -388.57722 1.8787127e-06 1.9621201e-06 1.7938923e-06 1.8801256e-06 -388.57722 0 669800 -388.57722 -388.57722 -2.8290557e-09 -5.4690195e-09 -1.2075468e-09 -1.8106007e-09 -388.57722 0 669900 -388.57722 -388.57722 -2.044218e-09 -3.9642233e-09 -3.4531508e-09 1.2847199e-09 -388.57722 0 669939 -388.57722 -388.57722 1.3719069e-09 2.2580595e-09 1.0258961e-09 8.3176513e-10 -388.57722 0 Loop time of 0.547515 on 1 procs for 895 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 = -388.575458867 -388.577218347 -388.577218347 Force two-norm initial, final = 0.323659 5.76265e-12 Force max component initial, final = 0.251375 2.70071e-12 Final line search alpha, max atom move = 1 2.70071e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4589 | 0.4589 | 0.4589 | 0.0 | 83.81 Neigh | 0.013571 | 0.013571 | 0.013571 | 0.0 | 2.48 Comm | 0.018278 | 0.018278 | 0.018278 | 0.0 | 3.34 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.14 Other | | 0.05586 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669939 -388.58261 -388.58261 -225.88948 -271.93265 -51.105613 -354.63017 -388.58261 0 670000 -388.58793 -388.58793 -66.871355 -46.673815 -88.014294 -65.925956 -388.58793 0 670100 -388.58829 -388.58829 -0.4401223 -1.6238237 4.2553673 -3.9519105 -388.58829 0 670200 -388.58829 -388.58829 0.7226087 1.0892228 1.1211526 -0.042549331 -388.58829 0 670300 -388.58829 -388.58829 -0.10656346 -0.024710503 -0.11546195 -0.17951791 -388.58829 0 670400 -388.58829 -388.58829 -0.047542128 -0.20254423 0.079788107 -0.019870261 -388.58829 0 670500 -388.58829 -388.58829 0.013658889 -0.067099376 0.029368168 0.078707875 -388.58829 0 670600 -388.58829 -388.58829 8.1811256e-05 0.0026163098 -0.0035204714 0.0011495953 -388.58829 0 670691 -388.58829 -388.58829 0.00015946767 0.00016086026 0.00016434706 0.00015319568 -388.58829 0 Loop time of 0.486149 on 1 procs for 752 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.582612425 -388.588291197 -388.588291197 Force two-norm initial, final = 0.548111 3.34015e-07 Force max component initial, final = 0.424115 1.96269e-07 Final line search alpha, max atom move = 1 1.96269e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39081 | 0.39081 | 0.39081 | 0.0 | 80.39 Neigh | 0.029028 | 0.029028 | 0.029028 | 0.0 | 5.97 Comm | 0.016817 | 0.016817 | 0.016817 | 0.0 | 3.46 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.13 Other | | 0.04875 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670691 -388.60969 -388.60969 -283.15168 -341.21753 -57.502738 -450.73476 -388.60969 0 670700 -388.61296 -388.61296 -88.710911 -66.401824 -217.99103 18.260116 -388.61296 0 670800 -388.61861 -388.61861 -9.7272046 -37.792303 5.9037563 2.7069326 -388.61861 0 670900 -388.61874 -388.61874 -0.35308068 0.42221593 5.6294575 -7.1109155 -388.61874 0 671000 -388.61874 -388.61874 -4.7258233 -4.2840332 -2.3272306 -7.566206 -388.61874 0 671100 -388.61875 -388.61875 0.0097021429 0.11444148 -0.073789657 -0.011545392 -388.61875 0 671200 -388.61875 -388.61875 0.14134316 0.23702756 0.028929908 0.15807201 -388.61875 0 671300 -388.61875 -388.61875 -0.00095311305 -0.00096792424 -0.0031417263 0.0012503114 -388.61875 0 671400 -388.61875 -388.61875 -1.6944401e-06 -3.226442e-07 -1.2588305e-06 -3.5018457e-06 -388.61875 0 671500 -388.61875 -388.61875 7.4751328e-07 -1.1558665e-07 1.2095193e-06 1.1486072e-06 -388.61875 0 671600 -388.61875 -388.61875 -3.2485203e-09 -5.6160524e-09 -9.3750359e-09 5.2455273e-09 -388.61875 0 671700 -388.61875 -388.61875 3.1746341e-08 4.6163531e-08 2.2034189e-08 2.7041303e-08 -388.61875 0 671792 -388.61875 -388.61875 1.0265764e-09 1.0606434e-09 1.02321e-09 9.9587569e-10 -388.61875 0 Loop time of 0.701972 on 1 procs for 1101 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60969498 -388.618751372 -388.618751372 Force two-norm initial, final = 0.694576 2.56346e-12 Force max component initial, final = 0.538441 1.26561e-12 Final line search alpha, max atom move = 1 1.26561e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56354 | 0.56354 | 0.56354 | 0.0 | 80.28 Neigh | 0.042803 | 0.042803 | 0.042803 | 0.0 | 6.10 Comm | 0.02439 | 0.02439 | 0.02439 | 0.0 | 3.47 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.13 Other | | 0.07015 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671792 -388.66395 -388.66395 -298.16861 -311.83008 -70.873912 -511.80183 -388.66395 0 671800 -388.66816 -388.66816 62.179086 62.136813 76.07335 48.327094 -388.66816 0 671900 -388.67242 -388.67242 5.2204169 7.3889566 1.9054669 6.3668272 -388.67242 0 672000 -388.67252 -388.67252 0.63883645 -4.6328419 3.8813331 2.6680181 -388.67252 0 672100 -388.6726 -388.6726 0.25186215 0.16912899 0.31533006 0.2711274 -388.6726 0 672200 -388.6726 -388.6726 -0.019300548 -0.080695299 -0.044783694 0.067577348 -388.6726 0 672300 -388.6726 -388.6726 -0.027762327 -0.015209152 -0.14722373 0.079145902 -388.6726 0 672400 -388.6726 -388.6726 -0.13458756 -0.25003287 -0.024059014 -0.1296708 -388.6726 0 672500 -388.6726 -388.6726 -0.0037689142 0.078655725 -0.12752615 0.037563687 -388.6726 0 672600 -388.6726 -388.6726 -0.00060141143 -0.00042828761 -0.00089734846 -0.00047859823 -388.6726 0 672700 -388.6726 -388.6726 9.3647912e-08 1.5269372e-07 1.8191595e-07 -5.3665927e-08 -388.6726 0 672800 -388.6726 -388.6726 8.0123176e-08 8.3906861e-08 7.1803343e-08 8.4659325e-08 -388.6726 0 672814 -388.6726 -388.6726 1.568463e-08 1.4281542e-08 1.7038152e-08 1.5734195e-08 -388.6726 0 Loop time of 0.68145 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663948288 -388.672596875 -388.672596875 Force two-norm initial, final = 0.742467 3.2682e-11 Force max component initial, final = 0.610635 2.03045e-11 Final line search alpha, max atom move = 1 2.03045e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53127 | 0.53127 | 0.53127 | 0.0 | 77.96 Neigh | 0.058018 | 0.058018 | 0.058018 | 0.0 | 8.51 Comm | 0.024362 | 0.024362 | 0.024362 | 0.0 | 3.58 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.14 Other | | 0.06668 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 177 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672814 -388.73675 -388.73675 -316.77134 -267.56015 -90.060729 -592.69313 -388.73675 0 672900 -388.74467 -388.74467 -7.1433082 14.421561 -15.501742 -20.349743 -388.74467 0 673000 -388.7447 -388.7447 -1.4564987 1.1724589 -0.72335123 -4.8186038 -388.7447 0 673100 -388.7447 -388.7447 -1.4348962 -0.34813036 -1.3330387 -2.6235196 -388.7447 0 673200 -388.74471 -388.74471 -1.1285328 -2.7087654 -0.64030221 -0.036530764 -388.74471 0 673300 -388.74471 -388.74471 -0.54892508 -0.52937002 -0.89466734 -0.22273788 -388.74471 0 673400 -388.74471 -388.74471 -0.66329378 -0.71978695 -0.36734624 -0.90274815 -388.74471 0 673500 -388.74471 -388.74471 -0.53242835 -0.72627566 -0.82171565 -0.049293735 -388.74471 0 673600 -388.74471 -388.74471 -0.001485259 -0.002725921 -0.0011233752 -0.00060648077 -388.74471 0 673700 -388.74471 -388.74471 -0.00032951689 -0.00043056807 -0.00016921151 -0.00038877108 -388.74471 0 673800 -388.74471 -388.74471 -1.041269e-06 -5.5752919e-06 4.9910889e-06 -2.539604e-06 -388.74471 0 673900 -388.74471 -388.74471 3.3818926e-09 4.9970732e-09 1.9977567e-08 -1.4828963e-08 -388.74471 0 674000 -388.74471 -388.74471 3.3475779e-10 1.0470044e-10 -2.9747177e-09 3.8742907e-09 -388.74471 0 674007 -388.74471 -388.74471 3.4702676e-09 -1.3559382e-09 6.0179473e-09 5.7487937e-09 -388.74471 0 Loop time of 0.736444 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.736747573 -388.744708925 -388.744708925 Force two-norm initial, final = 0.811358 1.05756e-11 Force max component initial, final = 0.706485 7.16684e-12 Final line search alpha, max atom move = 1 7.16684e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6025 | 0.6025 | 0.6025 | 0.0 | 81.81 Neigh | 0.031607 | 0.031607 | 0.031607 | 0.0 | 4.29 Comm | 0.025537 | 0.025537 | 0.025537 | 0.0 | 3.47 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.14 Other | | 0.07559 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674007 -388.82357 -388.82357 -362.92125 -290.92538 -112.04503 -685.79333 -388.82357 0 674100 -388.83255 -388.83255 -2.0982287 -0.21504526 -4.2579721 -1.8216688 -388.83255 0 674200 -388.83257 -388.83257 1.8262582 1.3837757 1.1369945 2.9580046 -388.83257 0 674300 -388.83257 -388.83257 2.7257307 4.5568513 1.2017426 2.4185981 -388.83257 0 674400 -388.83258 -388.83258 -0.27567079 -0.030775172 -1.4031261 0.60688885 -388.83258 0 674500 -388.83258 -388.83258 -0.44326542 -0.75015658 0.15752415 -0.73716383 -388.83258 0 674600 -388.83258 -388.83258 -0.039395097 -0.21022368 -0.083232874 0.17527126 -388.83258 0 674700 -388.83258 -388.83258 0.33075541 0.38051324 0.3841399 0.22761309 -388.83258 0 674800 -388.83258 -388.83258 -0.00065013427 -0.00040002397 3.6623145e-05 -0.001587002 -388.83258 0 674879 -388.83258 -388.83258 1.1126096e-05 1.1803398e-05 1.6601109e-05 4.9737809e-06 -388.83258 0 Loop time of 0.5459 on 1 procs for 872 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.823570743 -388.832580727 -388.832580727 Force two-norm initial, final = 0.93134 3.92603e-08 Force max component initial, final = 0.816818 1.9755e-08 Final line search alpha, max atom move = 1 1.9755e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44312 | 0.44312 | 0.44312 | 0.0 | 81.17 Neigh | 0.028632 | 0.028632 | 0.028632 | 0.0 | 5.24 Comm | 0.018812 | 0.018812 | 0.018812 | 0.0 | 3.45 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.14 Other | | 0.05444 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 91 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674879 -388.92573 -388.92573 -416.98131 -298.42874 -134.88001 -817.63516 -388.92573 0 674900 -388.93438 -388.93438 -90.637238 -10.584308 15.325214 -276.65262 -388.93438 0 675000 -388.93613 -388.93613 4.5554165 5.9852877 4.7422634 2.9386985 -388.93613 0 675100 -388.93614 -388.93614 -0.80336026 -1.2908738 -0.72725969 -0.39194733 -388.93614 0 675200 -388.93614 -388.93614 -1.2247751 -1.689371 -1.8998135 -0.085140865 -388.93614 0 675300 -388.93614 -388.93614 -0.034832844 -0.78894789 0.55262684 0.13182252 -388.93614 0 675400 -388.93614 -388.93614 -0.0079836659 -0.0070864014 -0.01130886 -0.0055557367 -388.93614 0 675452 -388.93614 -388.93614 0.00067331386 -0.00086954727 -0.0011656818 0.0040551707 -388.93614 0 Loop time of 0.429231 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.92573492 -388.936140143 -388.936140143 Force two-norm initial, final = 1.08568 5.25184e-06 Force max component initial, final = 0.973065 4.82638e-06 Final line search alpha, max atom move = 1 4.82638e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32873 | 0.32873 | 0.32873 | 0.0 | 76.59 Neigh | 0.040922 | 0.040922 | 0.040922 | 0.0 | 9.53 Comm | 0.016119 | 0.016119 | 0.016119 | 0.0 | 3.76 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.13 Other | | 0.04279 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 109 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675452 -389.04081 -389.04081 -428.39502 -279.15123 -132.51607 -873.51777 -389.04081 0 675500 -389.05075 -389.05075 14.950943 -1.3952038 20.263202 25.984829 -389.05075 0 675600 -389.05121 -389.05121 -0.15820902 -4.4843908 -1.7916766 5.8014403 -389.05121 0 675700 -389.05122 -389.05122 -0.49474534 -0.27159807 -1.2115827 -0.0010552528 -389.05122 0 675800 -389.05122 -389.05122 -0.72726182 -0.28086547 -0.26296368 -1.6379563 -389.05122 0 675900 -389.05122 -389.05122 0.22297665 0.24855713 0.39953801 0.02083482 -389.05122 0 676000 -389.05122 -389.05122 0.075084623 0.069218322 0.093859365 0.062176183 -389.05122 0 676007 -389.05122 -389.05122 -0.014610724 -0.066545281 -0.014728971 0.037442081 -389.05122 0 Loop time of 0.508821 on 1 procs for 555 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.040810893 -389.051221184 -389.051221184 Force two-norm initial, final = 1.14174 9.37503e-05 Force max component initial, final = 1.03871 7.9064e-05 Final line search alpha, max atom move = 1 7.9064e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3894 | 0.3894 | 0.3894 | 0.0 | 76.53 Neigh | 0.051863 | 0.051863 | 0.051863 | 0.0 | 10.19 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 2.99 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.09 Other | | 0.05176 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 138 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676007 -389.15984 -389.15984 -402.19545 -227.56325 -101.6809 -877.34219 -389.15984 0 676100 -389.16923 -389.16923 9.3686839 10.600304 8.922346 8.5834019 -389.16923 0 676200 -389.16934 -389.16934 1.1808599 1.5700674 0.3548425 1.6176698 -389.16934 0 676300 -389.16935 -389.16935 1.3904213 0.73923613 1.9210342 1.5109936 -389.16935 0 676400 -389.16935 -389.16935 0.81551158 0.4529134 1.3256382 0.66798311 -389.16935 0 676500 -389.16935 -389.16935 0.018884354 0.014840771 0.018104162 0.023708129 -389.16935 0 676600 -389.16935 -389.16935 0.00046545054 0.00097240565 0.00023625388 0.00018769209 -389.16935 0 676700 -389.16935 -389.16935 3.646879e-05 2.4159129e-05 8.1843366e-05 3.4038761e-06 -389.16935 0 676800 -389.16935 -389.16935 3.0316195e-09 7.7178361e-07 -9.5040176e-08 -6.6764857e-07 -389.16935 0 676900 -389.16935 -389.16935 -2.7975225e-08 -3.4368351e-08 -1.6967281e-08 -3.2590044e-08 -389.16935 0 676946 -389.16935 -389.16935 -1.1409488e-09 -6.2034258e-10 -2.4803886e-09 -3.2211534e-10 -389.16935 0 Loop time of 0.643402 on 1 procs for 939 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159836587 -389.169348015 -389.169348015 Force two-norm initial, final = 1.12423 5.29536e-12 Force max component initial, final = 1.04247 2.94517e-12 Final line search alpha, max atom move = 1 2.94517e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50103 | 0.50103 | 0.50103 | 0.0 | 77.87 Neigh | 0.040194 | 0.040194 | 0.040194 | 0.0 | 6.25 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 3.43 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.13 Other | | 0.07914 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 112 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676946 -389.27211 -389.27211 -355.34363 -184.80604 -88.727323 -792.49754 -389.27211 0 677000 -389.27946 -389.27946 -6.1718168 -25.708335 -17.477356 24.670241 -389.27946 0 677100 -389.27979 -389.27979 15.964523 12.749343 19.379407 15.76482 -389.27979 0 677200 -389.27984 -389.27984 -0.74699919 0.33838709 -1.5178865 -1.0614982 -389.27984 0 677300 -389.27984 -389.27984 -0.78486902 -1.4621824 0.66985367 -1.5622783 -389.27984 0 677400 -389.27984 -389.27984 0.13978033 0.12314156 0.32457018 -0.028370764 -389.27984 0 677500 -389.27984 -389.27984 0.0010615018 0.0007663804 0.000862857 0.001555268 -389.27984 0 677600 -389.27984 -389.27984 7.9975227e-08 -1.8129109e-07 1.1294073e-07 3.0827605e-07 -389.27984 0 677612 -389.27984 -389.27984 -3.3722836e-07 -7.0725109e-07 -1.0921223e-06 7.8768828e-07 -389.27984 0 Loop time of 0.792883 on 1 procs for 666 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272112589 -389.279838462 -389.279838462 Force two-norm initial, final = 1.01179 3.89883e-09 Force max component initial, final = 0.94106 1.29615e-09 Final line search alpha, max atom move = 1 1.29615e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57515 | 0.57515 | 0.57515 | 0.0 | 72.54 Neigh | 0.080797 | 0.080797 | 0.080797 | 0.0 | 10.19 Comm | 0.019764 | 0.019764 | 0.019764 | 0.0 | 2.49 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.09 Other | | 0.1163 | | | 14.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 136 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677612 -389.3669 -389.3669 -277.44177 -94.754806 -84.028977 -653.54153 -389.3669 0 677700 -389.3722 -389.3722 -8.8497084 -28.92195 -24.744693 27.117518 -389.3722 0 677800 -389.37226 -389.37226 -0.43114053 -0.57068919 -0.29248966 -0.43024276 -389.37226 0 677900 -389.37226 -389.37226 -0.23347131 0.2941216 -0.47873937 -0.51579616 -389.37226 0 678000 -389.37226 -389.37226 0.024139301 0.026278707 0.03728026 0.0088589369 -389.37226 0 678100 -389.37226 -389.37226 4.2234267e-05 -5.6780045e-05 -5.5653097e-05 0.00023913594 -389.37226 0 678172 -389.37226 -389.37226 2.5513848e-05 5.8254714e-05 0.00010546027 -8.7173446e-05 -389.37226 0 Loop time of 0.494356 on 1 procs for 560 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366901603 -389.372263849 -389.372263849 Force two-norm initial, final = 0.825284 1.83119e-07 Force max component initial, final = 0.775654 1.25121e-07 Final line search alpha, max atom move = 1 1.25121e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3608 | 0.3608 | 0.3608 | 0.0 | 72.98 Neigh | 0.057914 | 0.057914 | 0.057914 | 0.0 | 11.71 Comm | 0.025693 | 0.025693 | 0.025693 | 0.0 | 5.20 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.12 Other | | 0.04926 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678172 -389.4339 -389.4339 -182.95295 -3.6313302 -70.3136 -474.91391 -389.4339 0 678200 -389.43662 -389.43662 -11.300832 8.0445409 3.4970838 -45.444122 -389.43662 0 678300 -389.43683 -389.43683 -13.026073 -5.4957378 -13.17559 -20.406891 -389.43683 0 678400 -389.43685 -389.43685 0.35497325 0.44500956 1.1005909 -0.48068071 -389.43685 0 678500 -389.43685 -389.43685 0.17208534 0.05023546 0.15167184 0.31434872 -389.43685 0 678600 -389.43685 -389.43685 -0.047851768 -0.05787359 -0.052235067 -0.033446647 -389.43685 0 678700 -389.43685 -389.43685 -0.0002767025 0.0011393337 -0.0022787383 0.00030929711 -389.43685 0 678800 -389.43685 -389.43685 -3.7087864e-07 8.1208981e-06 1.2091707e-06 -1.0442705e-05 -389.43685 0 678900 -389.43685 -389.43685 1.3450142e-06 -3.0533773e-07 1.0590794e-06 3.2813011e-06 -389.43685 0 678970 -389.43685 -389.43685 -1.7069762e-08 -3.380247e-08 -1.068153e-08 -6.7252869e-09 -389.43685 0 Loop time of 0.759613 on 1 procs for 798 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433898253 -389.436854749 -389.436854749 Force two-norm initial, final = 0.596391 5.46581e-11 Force max component initial, final = 0.563435 4.00818e-11 Final line search alpha, max atom move = 1 4.00818e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57945 | 0.57945 | 0.57945 | 0.0 | 76.28 Neigh | 0.052043 | 0.052043 | 0.052043 | 0.0 | 6.85 Comm | 0.039886 | 0.039886 | 0.039886 | 0.0 | 5.25 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.12 Other | | 0.08715 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678970 -389.46585 -389.46585 -66.246822 39.825466 -39.102126 -199.46381 -389.46585 0 679000 -389.46625 -389.46625 -0.029232142 -24.090324 32.464626 -8.4619982 -389.46625 0 679100 -389.46628 -389.46628 -2.3714583 -4.1813029 -1.1069913 -1.8260807 -389.46628 0 679200 -389.46628 -389.46628 -0.50950301 -1.1654184 -0.5481563 0.18506565 -389.46628 0 679300 -389.46628 -389.46628 -0.30599204 -0.11020967 -0.56813218 -0.23963428 -389.46628 0 679400 -389.46628 -389.46628 -0.016365192 -0.033492748 0.03269561 -0.048298437 -389.46628 0 679500 -389.46628 -389.46628 1.327371e-05 2.914136e-05 0.00015965619 -0.00014897642 -389.46628 0 679593 -389.46628 -389.46628 0.0002685945 0.00027378667 0.00047453744 5.7459382e-05 -389.46628 0 Loop time of 0.491842 on 1 procs for 623 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46584808 -389.466280058 -389.466280058 Force two-norm initial, final = 0.254666 6.57159e-07 Force max component initial, final = 0.236583 5.6282e-07 Final line search alpha, max atom move = 1 5.6282e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40313 | 0.40313 | 0.40313 | 0.0 | 81.96 Neigh | 0.016055 | 0.016055 | 0.016055 | 0.0 | 3.26 Comm | 0.01684 | 0.01684 | 0.01684 | 0.0 | 3.42 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.13 Other | | 0.05504 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679593 -389.46024 -389.46024 73.513951 68.997859 19.128253 132.41574 -389.46024 0 679600 -389.46044 -389.46044 -4.5728396 -2.4777289 1.628592 -12.869382 -389.46044 0 679700 -389.4605 -389.4605 -1.5888447 -3.0216188 -1.1606527 -0.58426264 -389.4605 0 679800 -389.4605 -389.4605 -1.6322186 -1.1302013 -1.5057346 -2.2607199 -389.4605 0 679900 -389.4605 -389.4605 -1.1748531 -1.6821395 -0.96394095 -0.87847882 -389.4605 0 680000 -389.4605 -389.4605 -0.18405646 -0.19806234 -0.14657385 -0.20753318 -389.4605 0 680100 -389.4605 -389.4605 -0.24708151 -0.28717092 -0.19851315 -0.25556045 -389.4605 0 680200 -389.4605 -389.4605 -0.068189118 -0.088443985 -0.053086981 -0.063036388 -389.4605 0 680300 -389.4605 -389.4605 -0.0096432093 -0.02925388 0.014603287 -0.014279035 -389.4605 0 680400 -389.4605 -389.4605 -2.0259407e-06 -1.7331811e-06 3.1387382e-05 -3.5732023e-05 -389.4605 0 680500 -389.4605 -389.4605 3.5802943e-08 7.9294406e-07 -1.2523156e-06 5.6678041e-07 -389.4605 0 680600 -389.4605 -389.4605 -4.161684e-10 -3.3180378e-09 1.6016127e-09 4.6791997e-10 -389.4605 0 680608 -389.4605 -389.4605 1.8965997e-09 -1.3575202e-09 3.8858933e-09 3.1614259e-09 -389.4605 0 Loop time of 1.03613 on 1 procs for 1015 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460240536 -389.460501121 -389.460501121 Force two-norm initial, final = 0.187697 6.79028e-12 Force max component initial, final = 0.157044 4.60918e-12 Final line search alpha, max atom move = 1 4.60918e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86241 | 0.86241 | 0.86241 | 0.0 | 83.23 Neigh | 0.011444 | 0.011444 | 0.011444 | 0.0 | 1.10 Comm | 0.027595 | 0.027595 | 0.027595 | 0.0 | 2.66 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.11 Other | | 0.1333 | | | 12.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680608 -389.42592 -389.42592 158.97378 74.325391 55.961976 346.63396 -389.42592 0 680700 -389.42755 -389.42755 -5.2861717 -6.8932427 -1.8300298 -7.1352428 -389.42755 0 680800 -389.42756 -389.42756 -1.3136117 -0.74096127 -0.74861147 -2.4512624 -389.42756 0 680900 -389.42756 -389.42756 -2.0978149 -1.9478146 -1.7825908 -2.5630394 -389.42756 0 681000 -389.42756 -389.42756 1.7939415 3.637023 1.3173706 0.42743092 -389.42756 0 681100 -389.42756 -389.42756 0.42665754 0.32648807 0.67092459 0.28255995 -389.42756 0 681200 -389.42756 -389.42756 0.22629955 0.23673484 0.2164432 0.2257206 -389.42756 0 681300 -389.42756 -389.42756 0.30508781 0.22141832 0.49216293 0.20168216 -389.42756 0 681400 -389.42756 -389.42756 -0.0017400134 -0.0022416896 0.0037534706 -0.0067318211 -389.42756 0 681500 -389.42756 -389.42756 -3.0277593e-06 -2.4204462e-06 9.8174324e-06 -1.6480264e-05 -389.42756 0 681525 -389.42756 -389.42756 9.4781072e-06 -4.1416596e-05 0.00018050442 -0.0001106535 -389.42756 0 Loop time of 0.731001 on 1 procs for 917 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425922567 -389.427563884 -389.427563884 Force two-norm initial, final = 0.45079 2.58338e-07 Force max component initial, final = 0.411143 2.14143e-07 Final line search alpha, max atom move = 1 2.14143e-07 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59966 | 0.59966 | 0.59966 | 0.0 | 82.03 Neigh | 0.022085 | 0.022085 | 0.022085 | 0.0 | 3.02 Comm | 0.025882 | 0.025882 | 0.025882 | 0.0 | 3.54 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.14 Other | | 0.08213 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681525 -389.37303 -389.37303 168.41836 24.443693 68.597146 412.21424 -389.37303 0 681600 -389.37508 -389.37508 -11.50306 -28.325491 -11.908154 5.7244649 -389.37508 0 681700 -389.37511 -389.37511 0.35971565 0.25823121 0.34242548 0.47849027 -389.37511 0 681800 -389.37511 -389.37511 0.033231226 0.0078296581 0.042969858 0.048894163 -389.37511 0 681900 -389.37511 -389.37511 0.0083403581 0.0089390523 0.0082637972 0.0078182247 -389.37511 0 681936 -389.37511 -389.37511 0.019425499 0.020141222 0.022526043 0.015609233 -389.37511 0 Loop time of 0.348368 on 1 procs for 411 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373030107 -389.375106788 -389.375106788 Force two-norm initial, final = 0.523216 4.31326e-05 Force max component initial, final = 0.489018 2.67293e-05 Final line search alpha, max atom move = 1 2.67293e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27249 | 0.27249 | 0.27249 | 0.0 | 78.22 Neigh | 0.0253 | 0.0253 | 0.0253 | 0.0 | 7.26 Comm | 0.012452 | 0.012452 | 0.012452 | 0.0 | 3.57 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.13 Other | | 0.03759 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681936 -389.30943 -389.30943 162.61621 -31.493996 85.345413 433.99721 -389.30943 0 682000 -389.31156 -389.31156 3.8767628 11.298246 -6.7944097 7.1264521 -389.31156 0 682100 -389.31161 -389.31161 0.50892573 0.68958308 0.41568784 0.42150627 -389.31161 0 682200 -389.31161 -389.31161 0.28113436 0.095294648 0.39734132 0.35076711 -389.31161 0 682300 -389.31161 -389.31161 -0.030544539 -0.015946366 -0.10918331 0.033496057 -389.31161 0 682400 -389.31161 -389.31161 1.0602964e-05 0.00045069525 0.00033702364 -0.00075591 -389.31161 0 682500 -389.31161 -389.31161 1.320355e-06 -4.7118415e-05 3.8678796e-05 1.2400684e-05 -389.31161 0 682600 -389.31161 -389.31161 3.5302712e-06 2.6052105e-06 4.7121627e-07 7.5143867e-06 -389.31161 0 682700 -389.31161 -389.31161 -3.3036137e-08 -3.3961006e-08 -1.4229724e-07 7.7149831e-08 -389.31161 0 682799 -389.31161 -389.31161 -8.1216074e-10 1.0548485e-09 -1.3342109e-09 -2.1571199e-09 -389.31161 0 Loop time of 0.943424 on 1 procs for 863 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309430395 -389.31161044 -389.31161044 Force two-norm initial, final = 0.551718 6.76691e-12 Force max component initial, final = 0.514962 2.55912e-12 Final line search alpha, max atom move = 1 2.55912e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77724 | 0.77724 | 0.77724 | 0.0 | 82.39 Neigh | 0.021111 | 0.021111 | 0.021111 | 0.0 | 2.24 Comm | 0.035491 | 0.035491 | 0.035491 | 0.0 | 3.76 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.11 Other | | 0.1084 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682799 -389.24361 -389.24361 158.591 -46.255244 93.417859 428.61038 -389.24361 0 682800 -389.24372 -389.24372 -154.73001 -240.86458 -181.44608 -41.879381 -389.24372 0 682900 -389.24565 -389.24565 0.033022133 0.57795081 -0.28118067 -0.19770374 -389.24565 0 683000 -389.24565 -389.24565 0.57147483 0.79098677 0.71899786 0.20443984 -389.24565 0 683100 -389.24565 -389.24565 0.37963499 0.54272999 0.62647324 -0.030298267 -389.24565 0 683200 -389.24565 -389.24565 0.003318871 0.013531909 0.0014268609 -0.0050021564 -389.24565 0 683300 -389.24565 -389.24565 0.00060915463 0.00081869297 -0.0008476644 0.0018564353 -389.24565 0 683327 -389.24565 -389.24565 -0.00066421375 -0.00088412561 -0.00065507158 -0.00045344408 -389.24565 0 Loop time of 0.487658 on 1 procs for 528 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243607343 -389.245652964 -389.245652964 Force two-norm initial, final = 0.546922 1.78092e-06 Force max component initial, final = 0.508675 1.04965e-06 Final line search alpha, max atom move = 1 1.04965e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40457 | 0.40457 | 0.40457 | 0.0 | 82.96 Neigh | 0.011487 | 0.011487 | 0.011487 | 0.0 | 2.36 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 2.67 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.10 Other | | 0.05793 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 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 : 683327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683327 -389.18246 -389.18246 153.15219 -24.83877 86.676318 397.61901 -389.18246 0 683400 -389.18415 -389.18415 24.3794 19.52195 30.151527 23.464723 -389.18415 0 683500 -389.18416 -389.18416 0.14453134 0.42726782 0.11183207 -0.10550585 -389.18416 0 683600 -389.18416 -389.18416 0.067994571 0.12268793 0.046484377 0.034811409 -389.18416 0 683700 -389.18416 -389.18416 0.0043081287 0.0042894437 0.0044077412 0.0042272013 -389.18416 0 683800 -389.18416 -389.18416 1.336463e-06 1.3218607e-06 1.6164256e-06 1.0711026e-06 -389.18416 0 683900 -389.18416 -389.18416 7.9042614e-09 6.3141614e-09 1.9563688e-08 -2.1650651e-09 -389.18416 0 684000 -389.18416 -389.18416 -1.6911899e-08 -7.903751e-09 -3.6593248e-08 -6.2386978e-09 -389.18416 0 684029 -389.18416 -389.18416 2.8011457e-09 1.468896e-09 4.9174636e-09 2.0170775e-09 -389.18416 0 Loop time of 0.724179 on 1 procs for 702 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18245945 -389.184162527 -389.184162527 Force two-norm initial, final = 0.504272 7.25032e-12 Force max component initial, final = 0.471994 5.83881e-12 Final line search alpha, max atom move = 1 5.83881e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56688 | 0.56688 | 0.56688 | 0.0 | 78.28 Neigh | 0.031448 | 0.031448 | 0.031448 | 0.0 | 4.34 Comm | 0.016754 | 0.016754 | 0.016754 | 0.0 | 2.31 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.10 Other | | 0.1082 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684029 -389.13036 -389.13036 151.61854 13.096856 71.090874 370.66789 -389.13036 0 684100 -389.13177 -389.13177 -3.8785677 -4.5315909 -16.071334 8.9672215 -389.13177 0 684200 -389.13178 -389.13178 -0.77848075 -1.6644834 -0.23497845 -0.4359804 -389.13178 0 684300 -389.13178 -389.13178 -0.75155389 -0.97501356 -0.019021556 -1.2606265 -389.13178 0 684400 -389.13178 -389.13178 0.017374837 0.027797509 0.018783896 0.0055431056 -389.13178 0 684500 -389.13178 -389.13178 7.1511631e-05 -0.00011710539 0.00063746449 -0.0003058242 -389.13178 0 684600 -389.13178 -389.13178 4.7034798e-07 3.9956995e-07 3.0240423e-07 7.0906977e-07 -389.13178 0 684700 -389.13178 -389.13178 1.3497869e-09 -1.850075e-09 4.4160826e-09 1.4833531e-09 -389.13178 0 684800 -389.13178 -389.13178 -8.0069769e-09 -1.0827461e-08 1.6052263e-08 -2.9245733e-08 -389.13178 0 684805 -389.13178 -389.13178 1.6972573e-09 1.2942463e-09 4.3097294e-09 -5.1220383e-10 -389.13178 0 Loop time of 1.07387 on 1 procs for 776 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.130357658 -389.131777537 -389.131777537 Force two-norm initial, final = 0.465715 6.06673e-12 Force max component initial, final = 0.440097 5.11852e-12 Final line search alpha, max atom move = 1 5.11852e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91182 | 0.91182 | 0.91182 | 0.0 | 84.91 Neigh | 0.021014 | 0.021014 | 0.021014 | 0.0 | 1.96 Comm | 0.019824 | 0.019824 | 0.019824 | 0.0 | 1.85 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.07 Other | | 0.1203 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684805 -389.08927 -389.08927 154.75746 62.864289 55.709787 345.6983 -389.08927 0 684900 -389.09043 -389.09043 5.7895791 8.5065621 0.44493381 8.4172414 -389.09043 0 685000 -389.09044 -389.09044 1.8826366 1.8054637 3.1857044 0.6567416 -389.09044 0 685100 -389.09044 -389.09044 1.5982959 2.101562 1.7904406 0.9028853 -389.09044 0 685200 -389.09044 -389.09044 1.3531957 2.4881278 -0.75220982 2.323669 -389.09044 0 685300 -389.09044 -389.09044 0.9334483 0.37934225 2.1389567 0.28204601 -389.09044 0 685400 -389.09044 -389.09044 0.76670105 -0.24706088 0.93408077 1.6130832 -389.09044 0 685500 -389.09044 -389.09044 0.38399052 0.57567692 0.53823144 0.038063195 -389.09044 0 685600 -389.09044 -389.09044 -0.0056894457 -0.0059692843 -0.033731153 0.0226321 -389.09044 0 685700 -389.09044 -389.09044 -0.0031447748 0.0052665443 -0.0058282408 -0.0088726277 -389.09044 0 685800 -389.09044 -389.09044 -0.00062943125 -0.00082651935 -0.00054049261 -0.00052128181 -389.09044 0 685900 -389.09044 -389.09044 -1.0720995e-05 -1.1220248e-05 -1.1598608e-05 -9.3441293e-06 -389.09044 0 686000 -389.09044 -389.09044 1.992088e-09 1.110176e-08 -6.3071584e-09 1.1816627e-09 -389.09044 0 686011 -389.09044 -389.09044 -5.4057447e-09 -5.6577141e-09 -3.0126279e-09 -7.5468921e-09 -389.09044 0 Loop time of 1.53516 on 1 procs for 1206 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089273527 -389.090444991 -389.090444991 Force two-norm initial, final = 0.436242 1.86134e-11 Force max component initial, final = 0.410541 8.96176e-12 Final line search alpha, max atom move = 1 8.96176e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3536 | 1.3536 | 1.3536 | 0.0 | 88.17 Neigh | 0.029504 | 0.029504 | 0.029504 | 0.0 | 1.92 Comm | 0.053347 | 0.053347 | 0.053347 | 0.0 | 3.48 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.07 Other | | 0.0974 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 686011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686011 -389.06031 -389.06031 134.67996 72.9899 34.203516 296.84646 -389.06031 0 686100 -389.06107 -389.06107 -13.761295 -10.856019 -18.308194 -12.119674 -389.06107 0 686200 -389.06109 -389.06109 -0.76579376 -0.72333337 -0.26295569 -1.3110922 -389.06109 0 686300 -389.06109 -389.06109 -0.51702054 -1.033232 -0.87006064 0.35223095 -389.06109 0 686400 -389.06109 -389.06109 -0.20854688 -0.24815489 -0.18276125 -0.19472449 -389.06109 0 686500 -389.06109 -389.06109 -0.033971002 -0.043412359 -0.027931632 -0.030569014 -389.06109 0 686600 -389.06109 -389.06109 -3.5590338e-06 1.0789997e-05 -3.8946683e-05 1.7479584e-05 -389.06109 0 686700 -389.06109 -389.06109 2.3391383e-07 1.514701e-07 1.987128e-07 3.515586e-07 -389.06109 0 686800 -389.06109 -389.06109 -2.186136e-09 1.1264547e-08 -1.3162957e-08 -4.659997e-09 -389.06109 0 686802 -389.06109 -389.06109 -1.113539e-08 -1.6096168e-08 -6.8101103e-09 -1.0499893e-08 -389.06109 0 Loop time of 0.812682 on 1 procs for 791 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060308932 -389.061093907 -389.061093907 Force two-norm initial, final = 0.374277 2.65165e-11 Force max component initial, final = 0.352608 1.91227e-11 Final line search alpha, max atom move = 1 1.91227e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69897 | 0.69897 | 0.69897 | 0.0 | 86.01 Neigh | 0.024528 | 0.024528 | 0.024528 | 0.0 | 3.02 Comm | 0.018274 | 0.018274 | 0.018274 | 0.0 | 2.25 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.09 Other | | 0.07006 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 69 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686802 -389.04244 -389.04244 96.571193 44.417514 17.149732 228.14633 -389.04244 0 686900 -389.04283 -389.04283 9.1983561 6.5559138 10.314091 10.725064 -389.04283 0 687000 -389.04283 -389.04283 -0.033008442 0.11395739 -0.56425569 0.35127298 -389.04283 0 687100 -389.04283 -389.04283 -0.067961756 -0.082912216 -0.064800025 -0.056173027 -389.04283 0 687200 -389.04283 -389.04283 0.0015084061 -0.0026821152 0.00033804676 0.0068692868 -389.04283 0 687300 -389.04283 -389.04283 1.5496453e-06 5.6694251e-05 -7.6938982e-05 2.4893667e-05 -389.04283 0 687400 -389.04283 -389.04283 -3.7646976e-09 -2.1525193e-08 -5.8626714e-08 6.8857814e-08 -389.04283 0 687500 -389.04283 -389.04283 6.797061e-09 3.8027291e-09 5.829075e-09 1.0759379e-08 -389.04283 0 687506 -389.04283 -389.04283 2.7555925e-09 1.3301712e-08 -5.4948161e-09 4.5988187e-10 -389.04283 0 Loop time of 0.801367 on 1 procs for 704 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042443609 -389.042832272 -389.042832272 Force two-norm initial, final = 0.280902 1.76645e-11 Force max component initial, final = 0.27106 1.58059e-11 Final line search alpha, max atom move = 1 1.58059e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69107 | 0.69107 | 0.69107 | 0.0 | 86.24 Neigh | 0.015636 | 0.015636 | 0.015636 | 0.0 | 1.95 Comm | 0.028179 | 0.028179 | 0.028179 | 0.0 | 3.52 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.08 Other | | 0.06564 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687506 -389.03561 -389.03561 61.524173 15.858099 3.3854019 165.32902 -389.03561 0 687600 -389.03578 -389.03578 -0.88716999 0.38002798 1.6036965 -4.6452344 -389.03578 0 687700 -389.03578 -389.03578 0.7295727 2.372901 0.15047524 -0.3346582 -389.03578 0 687800 -389.03578 -389.03578 0.11385962 0.54796306 0.14730349 -0.35368769 -389.03578 0 687900 -389.03578 -389.03578 0.33410353 0.36479812 0.27923911 0.35827338 -389.03578 0 688000 -389.03578 -389.03578 0.0034347211 0.0040045904 0.0031939695 0.0031056033 -389.03578 0 688100 -389.03578 -389.03578 3.1952489e-05 5.1965469e-05 2.8903306e-05 1.4988691e-05 -389.03578 0 688200 -389.03578 -389.03578 2.4152908e-08 3.534136e-07 -1.1056851e-07 -1.7038636e-07 -389.03578 0 688225 -389.03578 -389.03578 -6.327588e-08 -7.5921385e-07 2.0046369e-07 3.6892253e-07 -389.03578 0 Loop time of 0.668277 on 1 procs for 719 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035614607 -389.035780968 -389.035780968 Force two-norm initial, final = 0.198633 1.03519e-09 Force max component initial, final = 0.196459 9.0227e-10 Final line search alpha, max atom move = 1 9.0227e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54256 | 0.54256 | 0.54256 | 0.0 | 81.19 Neigh | 0.025468 | 0.025468 | 0.025468 | 0.0 | 3.81 Comm | 0.043184 | 0.043184 | 0.043184 | 0.0 | 6.46 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.09 Other | | 0.05631 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688225 -389.0397 -389.0397 19.800374 -30.468011 -9.7700134 99.639147 -389.0397 0 688300 -389.03977 -389.03977 1.0657597 0.31592248 1.6518084 1.2295482 -389.03977 0 688400 -389.03977 -389.03977 0.28372443 1.1062815 -0.051557112 -0.20355104 -389.03977 0 688500 -389.03977 -389.03977 0.16302888 0.24776212 0.037476542 0.20384799 -389.03977 0 688600 -389.03977 -389.03977 0.019294565 0.081005699 0.010743562 -0.033865566 -389.03977 0 688700 -389.03977 -389.03977 0.0049599966 0.0021320682 0.0093911369 0.0033567848 -389.03977 0 688800 -389.03977 -389.03977 2.660718e-06 1.9323021e-06 3.1837023e-06 2.8661495e-06 -389.03977 0 688819 -389.03977 -389.03977 -1.7536545e-05 -4.9699935e-05 -1.2909843e-06 -1.6187154e-06 -389.03977 0 Loop time of 0.794154 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 = -389.039696042 -389.039769371 -389.039769371 Force two-norm initial, final = 0.125967 5.92149e-08 Force max component initial, final = 0.118413 5.90705e-08 Final line search alpha, max atom move = 1 5.90705e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6433 | 0.6433 | 0.6433 | 0.0 | 81.00 Neigh | 0.023692 | 0.023692 | 0.023692 | 0.0 | 2.98 Comm | 0.01744 | 0.01744 | 0.01744 | 0.0 | 2.20 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.07 Other | | 0.1091 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 24 Dangerous builds = 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 : 688819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688819 -389.05388 -389.05388 -16.006429 -46.80166 -22.585779 21.368151 -389.05388 0 688900 -389.05401 -389.05401 0.15454202 -0.036291104 0.22728928 0.27262788 -389.05401 0 689000 -389.05401 -389.05401 0.11990252 0.05469123 0.23687906 0.06813726 -389.05401 0 689100 -389.05401 -389.05401 0.024430738 0.059057433 -0.060938515 0.075173295 -389.05401 0 689200 -389.05401 -389.05401 0.00017937652 -0.00087829271 0.00085569353 0.00056072875 -389.05401 0 689300 -389.05401 -389.05401 2.6924266e-07 2.1429959e-07 1.3549839e-07 4.5793001e-07 -389.05401 0 689400 -389.05401 -389.05401 -1.8524105e-08 4.5496006e-08 -3.8017053e-08 -6.3051269e-08 -389.05401 0 689487 -389.05401 -389.05401 -2.1537885e-08 -3.4915263e-08 -2.3514409e-08 -6.1839825e-09 -389.05401 0 Loop time of 0.846933 on 1 procs for 668 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053875947 -389.054008215 -389.054008215 Force two-norm initial, final = 0.0813964 5.36423e-11 Force max component initial, final = 0.055622 4.14982e-11 Final line search alpha, max atom move = 1 4.14982e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71068 | 0.71068 | 0.71068 | 0.0 | 83.91 Neigh | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.22 Comm | 0.029877 | 0.029877 | 0.029877 | 0.0 | 3.53 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.07 Other | | 0.1037 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689487 -389.07885 -389.07885 -46.570307 -67.336715 -29.996753 -42.377453 -389.07885 0 689500 -389.07918 -389.07918 -6.0950907 -7.9735208 -2.7671526 -7.5445988 -389.07918 0 689600 -389.07918 -389.07918 0.002959019 -0.025499955 0.017032137 0.017344875 -389.07918 0 689700 -389.07918 -389.07918 0.00018619072 0.00018084663 0.00017586178 0.00020186376 -389.07918 0 689800 -389.07918 -389.07918 1.0794378e-05 1.2419313e-05 7.4977888e-06 1.2466031e-05 -389.07918 0 689900 -389.07918 -389.07918 1.6481125e-08 1.2376361e-06 -9.8444353e-07 -2.0374918e-07 -389.07918 0 689915 -389.07918 -389.07918 2.698609e-09 2.4669289e-08 -2.2831681e-08 6.258219e-09 -389.07918 0 Loop time of 0.532093 on 1 procs for 428 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078854867 -389.079183661 -389.079183661 Force two-norm initial, final = 0.123797 8.50694e-11 Force max component initial, final = 0.0800254 2.93189e-11 Final line search alpha, max atom move = 1 2.93189e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47648 | 0.47648 | 0.47648 | 0.0 | 89.55 Neigh | 0.0019636 | 0.0019636 | 0.0019636 | 0.0 | 0.37 Comm | 0.0086465 | 0.0086465 | 0.0086465 | 0.0 | 1.62 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.07 Other | | 0.04455 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 689915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689915 -389.11468 -389.11468 -44.39759 -19.577105 -41.771865 -71.843799 -389.11468 0 690000 -389.11515 -389.11515 2.8717258 3.2285255 4.0348322 1.3518198 -389.11515 0 690100 -389.11515 -389.11515 -0.27259767 -0.075742626 0.41405497 -1.1561054 -389.11515 0 690200 -389.11515 -389.11515 -0.052165942 0.25315511 -0.2003371 -0.20931583 -389.11515 0 690300 -389.11515 -389.11515 0.041287 0.085792458 0.14135666 -0.10328812 -389.11515 0 690400 -389.11515 -389.11515 0.0049913732 0.00082020208 0.0024687527 0.011685165 -389.11515 0 690500 -389.11515 -389.11515 8.9478022e-05 0.0001916847 5.1523444e-05 2.5225923e-05 -389.11515 0 690600 -389.11515 -389.11515 1.401521e-06 2.536224e-06 2.5384294e-06 -8.7009054e-07 -389.11515 0 690700 -389.11515 -389.11515 -1.4168187e-08 7.7457644e-08 -1.0092543e-07 -1.903677e-08 -389.11515 0 690715 -389.11515 -389.11515 7.3747384e-08 1.3370749e-07 3.781403e-08 4.9720629e-08 -389.11515 0 Loop time of 1.05231 on 1 procs for 800 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114676708 -389.115149093 -389.115149093 Force two-norm initial, final = 0.131607 1.77294e-10 Force max component initial, final = 0.0853753 1.58885e-10 Final line search alpha, max atom move = 1 1.58885e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93154 | 0.93154 | 0.93154 | 0.0 | 88.52 Neigh | 0.022779 | 0.022779 | 0.022779 | 0.0 | 2.16 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 1.67 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.07 Other | | 0.07951 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690715 -389.15961 -389.15961 -58.25156 -9.0875791 -49.349405 -116.3177 -389.15961 0 690800 -389.16029 -389.16029 0.47766242 7.5084317 -7.7755469 1.7001024 -389.16029 0 690900 -389.1603 -389.1603 1.1446828 1.8344796 -0.025078187 1.6246469 -389.1603 0 691000 -389.1603 -389.1603 0.35441435 0.45063262 0.73621847 -0.12360804 -389.1603 0 691100 -389.1603 -389.1603 0.0053395051 0.011288512 0.0062242665 -0.0014942628 -389.1603 0 691200 -389.1603 -389.1603 -0.00012716285 0.0030303515 -0.0032415712 -0.00017026883 -389.1603 0 691300 -389.1603 -389.1603 1.1284145e-05 1.0474952e-05 1.3100152e-05 1.0277332e-05 -389.1603 0 691400 -389.1603 -389.1603 -1.9959936e-07 -2.0459146e-07 -2.1806755e-07 -1.7613908e-07 -389.1603 0 691500 -389.1603 -389.1603 5.0117697e-09 -4.491328e-09 3.4316305e-08 -1.4789668e-08 -389.1603 0 691545 -389.1603 -389.1603 1.7768497e-09 1.6704759e-09 2.0402466e-09 1.6198265e-09 -389.1603 0 Loop time of 0.866733 on 1 procs for 830 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159611546 -389.16030373 -389.16030373 Force two-norm initial, final = 0.179052 7.76407e-12 Force max component initial, final = 0.138215 2.42407e-12 Final line search alpha, max atom move = 1 2.42407e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69709 | 0.69709 | 0.69709 | 0.0 | 80.43 Neigh | 0.028173 | 0.028173 | 0.028173 | 0.0 | 3.25 Comm | 0.034371 | 0.034371 | 0.034371 | 0.0 | 3.97 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.09 Other | | 0.1062 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 691545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691545 -389.21045 -389.21045 -99.176456 -20.776593 -48.168243 -228.58453 -389.21045 0 691600 -389.2116 -389.2116 -11.641603 -18.425832 -6.9590655 -9.5399118 -389.2116 0 691700 -389.21162 -389.21162 -0.97583113 -0.97485736 -0.62390497 -1.3287311 -389.21162 0 691800 -389.21162 -389.21162 -0.9466788 -0.88732359 -1.1856497 -0.76706313 -389.21162 0 691900 -389.21162 -389.21162 0.03533849 0.15968127 -1.2875193 1.2338535 -389.21162 0 692000 -389.21162 -389.21162 -0.46811465 -0.26063195 -0.78367325 -0.36003875 -389.21162 0 692100 -389.21162 -389.21162 0.09435933 0.16794075 0.06431444 0.050822798 -389.21162 0 692200 -389.21162 -389.21162 -0.0023557575 -0.019577628 0.0061093943 0.0064009616 -389.21162 0 692300 -389.21162 -389.21162 -0.00045399283 -0.00071065419 -0.00056512163 -8.6202669e-05 -389.21162 0 692400 -389.21162 -389.21162 8.9450761e-06 8.8731857e-06 9.1267879e-06 8.8352549e-06 -389.21162 0 692500 -389.21162 -389.21162 -7.3643257e-09 9.658163e-10 -3.1957716e-08 8.8989221e-09 -389.21162 0 692566 -389.21162 -389.21162 1.4828772e-10 5.273362e-10 -3.6206593e-10 2.7959289e-10 -389.21162 0 Loop time of 0.656396 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210447385 -389.211623211 -389.211623211 Force two-norm initial, final = 0.301132 4.08338e-12 Force max component initial, final = 0.271586 8.38496e-13 Final line search alpha, max atom move = 1 8.38496e-13 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54796 | 0.54796 | 0.54796 | 0.0 | 83.48 Neigh | 0.013606 | 0.013606 | 0.013606 | 0.0 | 2.07 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 3.41 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.14 Other | | 0.07136 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 39 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 : 692566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692566 -389.26234 -389.26234 -139.8959 -45.302387 -48.988568 -325.39676 -389.26234 0 692600 -389.26393 -389.26393 28.049793 41.742317 46.588402 -4.1813388 -389.26393 0 692700 -389.26402 -389.26402 -3.1275593 -3.7088307 -0.3808212 -5.2930261 -389.26402 0 692800 -389.26403 -389.26403 -3.3684984 -4.5490415 -4.5279286 -1.028525 -389.26403 0 692900 -389.26403 -389.26403 -3.1484525 -1.7539023 -4.2769847 -3.4144704 -389.26403 0 693000 -389.26405 -389.26405 -0.20694948 -0.38528704 -0.25104681 0.015485423 -389.26405 0 693100 -389.26405 -389.26405 -0.00024077894 -0.0013006137 -0.00078625023 0.0013645271 -389.26405 0 693200 -389.26405 -389.26405 -0.00012842592 -0.00014620605 -0.00013387374 -0.00010519796 -389.26405 0 693234 -389.26405 -389.26405 -1.8639139e-05 -2.5426703e-05 -2.4875942e-05 -5.6147728e-06 -389.26405 0 Loop time of 0.547203 on 1 procs for 668 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262340271 -389.264046478 -389.264046478 Force two-norm initial, final = 0.414782 6.00691e-08 Force max component initial, final = 0.386541 3.01956e-08 Final line search alpha, max atom move = 1 3.01956e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43977 | 0.43977 | 0.43977 | 0.0 | 80.37 Neigh | 0.028181 | 0.028181 | 0.028181 | 0.0 | 5.15 Comm | 0.032173 | 0.032173 | 0.032173 | 0.0 | 5.88 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.11 Other | | 0.04636 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693234 -389.30896 -389.30896 -159.44466 -84.294185 -29.58613 -364.45367 -389.30896 0 693300 -389.31078 -389.31078 1.7531809 12.898808 -0.35503839 -7.2842268 -389.31078 0 693400 -389.31087 -389.31087 -1.4907499 -1.8345706 -2.3891643 -0.24851472 -389.31087 0 693500 -389.31087 -389.31087 -0.51765146 -0.27094433 -0.31413461 -0.96787542 -389.31087 0 693600 -389.31087 -389.31087 -0.053407844 -0.2163416 0.13096681 -0.074848743 -389.31087 0 693700 -389.31087 -389.31087 -0.034480959 -0.1283629 0.0070892809 0.017830745 -389.31087 0 693748 -389.31087 -389.31087 -0.0043777683 -0.0057881964 0.0078848139 -0.015229922 -389.31087 0 Loop time of 0.432484 on 1 procs for 514 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308955981 -389.31086862 -389.31086862 Force two-norm initial, final = 0.463835 4.3185e-05 Force max component initial, final = 0.432834 1.80901e-05 Final line search alpha, max atom move = 1 1.80901e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34297 | 0.34297 | 0.34297 | 0.0 | 79.30 Neigh | 0.023497 | 0.023497 | 0.023497 | 0.0 | 5.43 Comm | 0.012625 | 0.012625 | 0.012625 | 0.0 | 2.92 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.11 Other | | 0.05285 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693748 -389.34361 -389.34361 -160.21663 -99.859733 -5.5109366 -375.27921 -389.34361 0 693800 -389.34543 -389.34543 -9.770427 -8.8248858 -10.855098 -9.6312975 -389.34543 0 693900 -389.34551 -389.34551 1.6859146 -0.29585483 1.4908252 3.8627733 -389.34551 0 694000 -389.34552 -389.34552 0.23554814 0.41138607 0.44732506 -0.15206671 -389.34552 0 694100 -389.34552 -389.34552 0.21277509 -0.1228372 1.5226373 -0.76147483 -389.34552 0 694200 -389.34552 -389.34552 0.0014402066 -0.0010122135 -0.0087677642 0.014100598 -389.34552 0 694300 -389.34552 -389.34552 -0.0017648982 -0.0022484569 -0.0015211593 -0.0015250782 -389.34552 0 694375 -389.34552 -389.34552 0.00030337208 0.00031894846 0.00023378105 0.00035738672 -389.34552 0 Loop time of 0.427839 on 1 procs for 627 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343608545 -389.345516292 -389.345516292 Force two-norm initial, final = 0.475158 6.60599e-07 Force max component initial, final = 0.44557 4.24409e-07 Final line search alpha, max atom move = 1 4.24409e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33223 | 0.33223 | 0.33223 | 0.0 | 77.65 Neigh | 0.032103 | 0.032103 | 0.032103 | 0.0 | 7.50 Comm | 0.014533 | 0.014533 | 0.014533 | 0.0 | 3.40 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.14 Other | | 0.04828 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694375 -389.36214 -389.36214 -142.75318 -101.19571 5.1661763 -332.23002 -389.36214 0 694400 -389.36314 -389.36314 -23.001116 -35.972275 1.3088112 -34.339883 -389.36314 0 694500 -389.36338 -389.36338 9.0035377 7.2282367 11.041256 8.7411202 -389.36338 0 694600 -389.36338 -389.36338 0.080962629 0.25271749 0.029815648 -0.039645255 -389.36338 0 694700 -389.36338 -389.36338 0.00010674104 0.003592697 -0.000288396 -0.0029840778 -389.36338 0 694800 -389.36338 -389.36338 -1.4370443e-06 -1.6261884e-06 -1.2929752e-06 -1.3919693e-06 -389.36338 0 694900 -389.36338 -389.36338 1.7887856e-08 1.9524736e-08 1.4555611e-08 1.958322e-08 -389.36338 0 694999 -389.36338 -389.36338 2.7905006e-08 3.9385837e-08 2.0385505e-08 2.3943675e-08 -389.36338 0 Loop time of 0.528407 on 1 procs for 624 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36213512 -389.363377991 -389.363377991 Force two-norm initial, final = 0.42123 5.98599e-11 Force max component initial, final = 0.394336 4.67339e-11 Final line search alpha, max atom move = 1 4.67339e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38621 | 0.38621 | 0.38621 | 0.0 | 73.09 Neigh | 0.037847 | 0.037847 | 0.037847 | 0.0 | 7.16 Comm | 0.031161 | 0.031161 | 0.031161 | 0.0 | 5.90 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.11 Other | | 0.07247 | | | 13.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694999 -389.35558 -389.35558 -13.936229 -43.164503 31.856979 -30.501163 -389.35558 0 695000 -389.35558 -389.35558 27.582887 23.253352 34.659486 24.835823 -389.35558 0 695100 -389.35564 -389.35564 -0.0084169801 -0.12769367 0.028367613 0.074075117 -389.35564 0 695200 -389.35564 -389.35564 0.0011653496 0.0018961947 -0.00048343618 0.0020832902 -389.35564 0 695300 -389.35564 -389.35564 2.5066039e-05 -6.9638846e-06 2.685683e-05 5.5305172e-05 -389.35564 0 695400 -389.35564 -389.35564 1.5754554e-07 -1.1093902e-07 4.9479155e-07 8.8784098e-08 -389.35564 0 695492 -389.35564 -389.35564 -2.0050098e-08 -1.8430706e-08 -2.2867002e-08 -1.8852587e-08 -389.35564 0 Loop time of 0.320086 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355579616 -389.355640669 -389.355640669 Force two-norm initial, final = 0.0793405 4.16577e-11 Force max component initial, final = 0.05122 2.71317e-11 Final line search alpha, max atom move = 1 2.71317e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27236 | 0.27236 | 0.27236 | 0.0 | 85.09 Neigh | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.17 Comm | 0.010607 | 0.010607 | 0.010607 | 0.0 | 3.31 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.15 Other | | 0.03601 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 695492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695492 -389.31546 -389.31546 122.3758 20.345045 61.831978 284.95038 -389.31546 0 695500 -389.31687 -389.31687 183.93552 258.27539 152.79748 140.7337 -389.31687 0 695600 -389.31714 -389.31714 -4.5142954 0.24932497 -7.9082553 -5.8839557 -389.31714 0 695700 -389.31716 -389.31716 -2.2533544 -2.7657733 -2.7914629 -1.2028269 -389.31716 0 695800 -389.31717 -389.31717 -2.8164792 -2.0705861 -4.5784384 -1.8004132 -389.31717 0 695900 -389.31718 -389.31718 -0.37653708 -0.3810711 -0.41702124 -0.33151891 -389.31718 0 696000 -389.31718 -389.31718 0.15789938 0.18244735 0.14153012 0.14972067 -389.31718 0 696100 -389.31718 -389.31718 -0.0003101549 -0.00028792758 -0.0003641663 -0.00027837081 -389.31718 0 696200 -389.31718 -389.31718 -8.9450239e-08 6.5456385e-06 1.7581322e-06 -8.5721214e-06 -389.31718 0 696268 -389.31718 -389.31718 -5.2445078e-09 -7.9478738e-08 2.06046e-07 -1.4230079e-07 -389.31718 0 Loop time of 0.526885 on 1 procs for 776 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315462161 -389.317177359 -389.317177359 Force two-norm initial, final = 0.377457 3.19212e-10 Force max component initial, final = 0.338121 2.44518e-10 Final line search alpha, max atom move = 1 2.44518e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43279 | 0.43279 | 0.43279 | 0.0 | 82.14 Neigh | 0.018772 | 0.018772 | 0.018772 | 0.0 | 3.56 Comm | 0.017965 | 0.017965 | 0.017965 | 0.0 | 3.41 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.15 Other | | 0.05644 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696268 -389.2466 -389.2466 207.27469 94.36415 77.998715 449.46121 -389.2466 0 696300 -389.2501 -389.2501 -1.7970375 0.90561794 0.50683983 -6.8035703 -389.2501 0 696400 -389.25022 -389.25022 2.7426316 2.2947041 2.9648583 2.9683323 -389.25022 0 696500 -389.25022 -389.25022 -0.082494543 -0.029440498 -0.1298056 -0.088237527 -389.25022 0 696600 -389.25022 -389.25022 -0.11864841 -0.16457593 -0.079353988 -0.11201532 -389.25022 0 696667 -389.25022 -389.25022 0.0033094911 0.0033495089 0.0029125192 0.0036664451 -389.25022 0 Loop time of 0.365136 on 1 procs for 399 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246600717 -389.250219057 -389.250219057 Force two-norm initial, final = 0.595898 9.07586e-06 Force max component initial, final = 0.533429 4.35101e-06 Final line search alpha, max atom move = 1 4.35101e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29635 | 0.29635 | 0.29635 | 0.0 | 81.16 Neigh | 0.013666 | 0.013666 | 0.013666 | 0.0 | 3.74 Comm | 0.0098066 | 0.0098066 | 0.0098066 | 0.0 | 2.69 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.11 Other | | 0.04486 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 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 : 696667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696667 -389.15505 -389.15505 298.91785 179.64022 93.636375 623.47694 -389.15505 0 696700 -389.16062 -389.16062 -58.605203 -71.964966 -149.73931 45.88867 -389.16062 0 696800 -389.16097 -389.16097 -17.422194 -24.968118 -20.392584 -6.905881 -389.16097 0 696900 -389.16098 -389.16098 0.24521182 -0.78121757 1.0557029 0.46115015 -389.16098 0 697000 -389.16098 -389.16098 0.52613144 0.40085082 0.45777732 0.71976619 -389.16098 0 697100 -389.16098 -389.16098 -8.0903497e-05 -0.0012610099 -0.00054811766 0.0015664171 -389.16098 0 697200 -389.16098 -389.16098 -6.4458249e-05 -6.6188811e-05 -6.213119e-05 -6.5054747e-05 -389.16098 0 697300 -389.16098 -389.16098 -2.8353398e-07 3.0016024e-07 -5.6655968e-07 -5.8420249e-07 -389.16098 0 697400 -389.16098 -389.16098 -1.2282496e-08 -1.9195975e-08 -5.5303297e-08 3.7651784e-08 -389.16098 0 697445 -389.16098 -389.16098 -1.27735e-09 -3.870832e-09 -9.9368091e-10 1.032463e-09 -389.16098 0 Loop time of 0.997156 on 1 procs for 778 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.155049642 -389.160982043 -389.160982043 Force two-norm initial, final = 0.827464 6.50227e-12 Force max component initial, final = 0.740169 4.59799e-12 Final line search alpha, max atom move = 1 4.59799e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77484 | 0.77484 | 0.77484 | 0.0 | 77.71 Neigh | 0.095653 | 0.095653 | 0.095653 | 0.0 | 9.59 Comm | 0.036117 | 0.036117 | 0.036117 | 0.0 | 3.62 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.08 Other | | 0.08961 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697445 -389.05045 -389.05045 340.79332 197.36002 98.714163 726.30579 -389.05045 0 697500 -389.05776 -389.05776 20.593019 32.660622 36.243108 -7.1246738 -389.05776 0 697600 -389.05788 -389.05788 2.9470391 5.783147 1.7953785 1.2625918 -389.05788 0 697700 -389.0579 -389.0579 2.4770286 5.8224342 0.28318972 1.325462 -389.0579 0 697800 -389.05791 -389.05791 0.5384765 0.48926682 0.63718891 0.48897377 -389.05791 0 697900 -389.05792 -389.05792 0.14002691 0.048692109 -0.042645444 0.41403406 -389.05792 0 698000 -389.05792 -389.05792 0.050501508 0.10527364 0.08018368 -0.0339528 -389.05792 0 698100 -389.05792 -389.05792 0.025673221 -0.0032879245 0.02602606 0.054281527 -389.05792 0 698200 -389.05792 -389.05792 -0.011665935 -0.0037666389 0.0035071214 -0.034738288 -389.05792 0 698300 -389.05792 -389.05792 0.00029898847 0.00033231928 0.00032517326 0.00023947287 -389.05792 0 698400 -389.05792 -389.05792 -3.720433e-07 -2.715376e-07 -6.2338439e-07 -2.2120791e-07 -389.05792 0 698500 -389.05792 -389.05792 1.6131141e-09 4.3937846e-08 -5.1983266e-08 1.2884763e-08 -389.05792 0 698597 -389.05792 -389.05792 1.9805154e-09 7.6635314e-10 6.5930499e-10 4.5158882e-09 -389.05792 0 Loop time of 1.00941 on 1 procs for 1152 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050451469 -389.057917347 -389.057917347 Force two-norm initial, final = 0.952834 6.25971e-12 Force max component initial, final = 0.862613 5.36286e-12 Final line search alpha, max atom move = 1 5.36286e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80611 | 0.80611 | 0.80611 | 0.0 | 79.86 Neigh | 0.064334 | 0.064334 | 0.064334 | 0.0 | 6.37 Comm | 0.030538 | 0.030538 | 0.030538 | 0.0 | 3.03 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.11 Other | | 0.1071 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698597 -388.94157 -388.94157 382.01911 231.83718 123.72455 790.49559 -388.94157 0 698600 -388.9438 -388.9438 1035.6291 931.76736 852.03767 1323.0822 -388.9438 0 698700 -388.95013 -388.95013 15.084458 -15.208522 37.654218 22.807676 -388.95013 0 698800 -388.95018 -388.95018 6.0327886 0.091323533 5.9201957 12.086846 -388.95018 0 698900 -388.95021 -388.95021 1.9379422 5.1291009 1.8277889 -1.1430631 -388.95021 0 699000 -388.95023 -388.95023 -4.3740917 -2.1912946 -1.9026823 -9.0282982 -388.95023 0 699100 -388.95023 -388.95023 -0.71485489 -0.78209034 -0.88105497 -0.48141936 -388.95023 0 699200 -388.95023 -388.95023 -0.39803616 -0.50918134 -0.6387828 -0.046144347 -388.95023 0 699300 -388.95023 -388.95023 -0.11121583 0.28825572 -0.030079052 -0.59182417 -388.95023 0 699400 -388.95023 -388.95023 -0.073496389 -0.11063012 -0.031373271 -0.078485772 -388.95023 0 699431 -388.95023 -388.95023 0.0045834573 0.018921187 -0.0044752337 -0.00069558169 -388.95023 0 Loop time of 0.898242 on 1 procs for 834 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941572474 -388.950228613 -388.950228613 Force two-norm initial, final = 1.04033 4.1948e-05 Force max component initial, final = 0.939335 2.24999e-05 Final line search alpha, max atom move = 1 2.24999e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64769 | 0.64769 | 0.64769 | 0.0 | 72.11 Neigh | 0.10567 | 0.10567 | 0.10567 | 0.0 | 11.76 Comm | 0.032252 | 0.032252 | 0.032252 | 0.0 | 3.59 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.10 Other | | 0.1115 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 203 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699431 -388.83826 -388.83826 408.85415 271.24059 135.99922 819.32265 -388.83826 0 699500 -388.84759 -388.84759 -7.0681424 25.799966 -14.637556 -32.366838 -388.84759 0 699600 -388.84773 -388.84773 0.85319106 2.0372405 0.24021424 0.28211839 -388.84773 0 699700 -388.84773 -388.84773 1.4750524 0.82969675 3.5378046 0.057655762 -388.84773 0 699800 -388.84773 -388.84773 0.72575913 -0.97249491 4.3909968 -1.2412245 -388.84773 0 699900 -388.84773 -388.84773 0.26725709 0.94759148 -0.427292 0.28147179 -388.84773 0 700000 -388.84773 -388.84773 0.039316099 0.055473008 0.020753372 0.041721917 -388.84773 0 700100 -388.84773 -388.84773 0.076009309 -0.016015198 0.13829298 0.10575015 -388.84773 0 700151 -388.84773 -388.84773 -0.021183483 -0.033982145 -0.06638779 0.036819486 -388.84773 0 Loop time of 0.624621 on 1 procs for 720 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.838257841 -388.847729293 -388.847729293 Force two-norm initial, final = 1.08608 9.99166e-05 Force max component initial, final = 0.974206 7.89953e-05 Final line search alpha, max atom move = 1 7.89953e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51133 | 0.51133 | 0.51133 | 0.0 | 81.86 Neigh | 0.023175 | 0.023175 | 0.023175 | 0.0 | 3.71 Comm | 0.030864 | 0.030864 | 0.030864 | 0.0 | 4.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.12 Other | | 0.05835 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700151 -388.81347 -388.81347 156.91836 32.910357 116.18649 321.65824 -388.81347 0 700200 -388.81474 -388.81474 1.6625207 9.0823794 -19.97145 15.876633 -388.81474 0 700300 -388.81483 -388.81483 -1.0229059 0.015790627 -0.36896448 -2.7155438 -388.81483 0 700400 -388.81483 -388.81483 -0.96223083 -1.2442548 0.22928682 -1.8717246 -388.81483 0 700500 -388.81483 -388.81483 -1.7583116 -1.6497652 -2.4950464 -1.1301232 -388.81483 0 700600 -388.81483 -388.81483 0.064909378 -0.12962946 0.14222349 0.18213411 -388.81483 0 700700 -388.81483 -388.81483 -8.1253995e-05 -0.00052100883 0.00088708963 -0.00060984278 -388.81483 0 700800 -388.81483 -388.81483 -2.0865384e-07 -1.3441732e-07 -4.6495969e-07 -2.6584511e-08 -388.81483 0 700900 -388.81483 -388.81483 -1.129179e-09 3.4486136e-10 -4.0493534e-09 3.1695509e-10 -388.81483 0 700992 -388.81483 -388.81483 -5.9243213e-10 -1.8351843e-09 -2.2082507e-11 7.9970387e-11 -388.81483 0 Loop time of 0.773772 on 1 procs for 841 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 = -388.813468953 -388.814832254 -388.814832254 Force two-norm initial, final = 0.421848 2.34426e-12 Force max component initial, final = 0.382747 2.18469e-12 Final line search alpha, max atom move = 1 2.18469e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62681 | 0.62681 | 0.62681 | 0.0 | 81.01 Neigh | 0.033239 | 0.033239 | 0.033239 | 0.0 | 4.30 Comm | 0.021231 | 0.021231 | 0.021231 | 0.0 | 2.74 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.11 Other | | 0.09153 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700992 -388.71611 -388.71611 418.66313 313.02567 143.25037 799.71336 -388.71611 0 701000 -388.72377 -388.72377 -31.98272 -79.19236 17.552967 -34.308767 -388.72377 0 701100 -388.7262 -388.7262 3.9972661 3.3441614 5.1719576 3.4756792 -388.7262 0 701200 -388.72621 -388.72621 -0.51283791 -0.65761345 -0.51166956 -0.36923072 -388.72621 0 701300 -388.72621 -388.72621 -0.43170884 -0.27972148 -0.78489552 -0.23050951 -388.72621 0 701400 -388.72621 -388.72621 -0.056223345 -0.018939256 -0.46037829 0.31064751 -388.72621 0 701500 -388.72621 -388.72621 -0.0040461682 -0.0042535529 -0.0037592422 -0.0041257095 -388.72621 0 701600 -388.72621 -388.72621 -0.00042589155 0.00028187321 -0.0008741482 -0.00068539964 -388.72621 0 701608 -388.72621 -388.72621 -0.0010666875 -0.0011768166 -0.0012311353 -0.00079211047 -388.72621 0 Loop time of 0.675892 on 1 procs for 616 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.716110432 -388.726208935 -388.726208935 Force two-norm initial, final = 1.07887 2.24902e-06 Force max component initial, final = 0.951889 1.46669e-06 Final line search alpha, max atom move = 1 1.46669e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57365 | 0.57365 | 0.57365 | 0.0 | 84.87 Neigh | 0.022069 | 0.022069 | 0.022069 | 0.0 | 3.27 Comm | 0.032204 | 0.032204 | 0.032204 | 0.0 | 4.76 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.10 Other | | 0.04717 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701608 -388.64472 -388.64472 358.13718 296.3624 94.215363 683.83377 -388.64472 0 701700 -388.6532 -388.6532 -0.67440257 0.13828216 -4.3021261 2.1406362 -388.6532 0 701800 -388.65328 -388.65328 -0.4060015 -0.52999691 -0.0085616393 -0.67944595 -388.65328 0 701900 -388.65328 -388.65328 0.44024987 0.59652257 0.70441898 0.019808068 -388.65328 0 702000 -388.65328 -388.65328 -0.0046430647 -0.013837217 -0.0056092944 0.0055173174 -388.65328 0 702100 -388.65328 -388.65328 8.8414865e-05 -0.00079786122 0.00048848856 0.00057461725 -388.65328 0 702200 -388.65328 -388.65328 -1.6469528e-06 -4.4747629e-06 -2.0511158e-05 2.0045062e-05 -388.65328 0 702280 -388.65328 -388.65328 2.978137e-06 3.6157361e-06 -5.7345132e-07 5.8921262e-06 -388.65328 0 Loop time of 0.87969 on 1 procs for 672 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 = -388.644720809 -388.653275985 -388.653275985 Force two-norm initial, final = 0.930799 8.62459e-09 Force max component initial, final = 0.81464 7.01875e-09 Final line search alpha, max atom move = 1 7.01875e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71005 | 0.71005 | 0.71005 | 0.0 | 80.72 Neigh | 0.07902 | 0.07902 | 0.07902 | 0.0 | 8.98 Comm | 0.018084 | 0.018084 | 0.018084 | 0.0 | 2.06 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.08 Other | | 0.0717 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702280 -388.59022 -388.59022 341.14491 331.51718 82.560089 609.35746 -388.59022 0 702300 -388.59722 -388.59722 -16.89356 -30.268946 -3.9043561 -16.507379 -388.59722 0 702400 -388.59979 -388.59979 -4.4203384 -3.6200325 -4.3511798 -5.289803 -388.59979 0 702500 -388.59981 -388.59981 -1.842072 -0.71675458 -3.3777337 -1.4317277 -388.59981 0 702600 -388.59981 -388.59981 -2.010672 -2.9096386 -1.2970849 -1.8252925 -388.59981 0 702700 -388.59981 -388.59981 0.070786049 0.12156075 0.017673308 0.073124094 -388.59981 0 702800 -388.59981 -388.59981 -0.0057274925 -0.0054195181 -0.0059438458 -0.0058191136 -388.59981 0 702900 -388.59981 -388.59981 9.7205738e-06 0.00026154203 -0.0003381273 0.000105747 -388.59981 0 703000 -388.59981 -388.59981 1.2656263e-07 -1.7862152e-06 9.1222001e-07 1.2536831e-06 -388.59981 0 703100 -388.59981 -388.59981 1.0982138e-08 3.3271108e-09 1.9230613e-08 1.038869e-08 -388.59981 0 703114 -388.59981 -388.59981 2.3109911e-08 1.6757053e-08 2.7039117e-08 2.5533563e-08 -388.59981 0 Loop time of 0.907254 on 1 procs for 834 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.590218939 -388.599813468 -388.599813468 Force two-norm initial, final = 0.862027 5.77035e-11 Force max component initial, final = 0.726501 3.2283e-11 Final line search alpha, max atom move = 1 3.2283e-11 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70192 | 0.70192 | 0.70192 | 0.0 | 77.37 Neigh | 0.026895 | 0.026895 | 0.026895 | 0.0 | 2.96 Comm | 0.044535 | 0.044535 | 0.044535 | 0.0 | 4.91 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.09 Other | | 0.1329 | | | 14.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703114 -388.56294 -388.56294 303.89929 367.06924 60.459357 484.16927 -388.56294 0 703200 -388.57555 -388.57555 0.47807354 -7.9447006 5.5115701 3.8673511 -388.57555 0 703300 -388.5756 -388.5756 -2.2895195 -1.2782304 -2.4068488 -3.1834792 -388.5756 0 703400 -388.5756 -388.5756 -0.70355658 -0.34224841 -0.69130464 -1.0771167 -388.5756 0 703500 -388.57561 -388.57561 -6.9089755 -4.2598826 -11.664675 -4.8023692 -388.57561 0 703600 -388.57561 -388.57561 -0.20918701 -0.65821774 -0.158013 0.18866971 -388.57561 0 703700 -388.57561 -388.57561 0.042176777 0.031998593 0.092458802 0.0020729349 -388.57561 0 703760 -388.57561 -388.57561 0.0024643456 0.0028424974 0.0022695139 0.0022810255 -388.57561 0 Loop time of 0.488991 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.562935717 -388.57560929 -388.57560929 Force two-norm initial, final = 0.748391 5.14231e-06 Force max component initial, final = 0.577886 3.39809e-06 Final line search alpha, max atom move = 1 3.39809e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38983 | 0.38983 | 0.38983 | 0.0 | 79.72 Neigh | 0.028515 | 0.028515 | 0.028515 | 0.0 | 5.83 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 3.54 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.13 Other | | 0.05254 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703760 -388.56676 -388.56676 264.0273 314.42885 58.766926 418.88611 -388.56676 0 703800 -388.57217 -388.57217 0.27061073 22.688333 -13.610857 -8.2656433 -388.57217 0 703900 -388.573 -388.573 9.233525 20.626905 6.7880457 0.28562392 -388.573 0 704000 -388.57308 -388.57308 5.146725 8.3959277 3.6900643 3.354183 -388.57308 0 704100 -388.57317 -388.57317 3.6902478 3.9674982 5.7848787 1.3183666 -388.57317 0 704200 -388.57328 -388.57328 2.2995533 1.583182 0.62054458 4.6949332 -388.57328 0 704300 -388.57328 -388.57328 -0.31073638 -0.49218248 -0.2486435 -0.19138315 -388.57328 0 704400 -388.57328 -388.57328 0.0022848579 0.00038566516 0.0043799415 0.0020889671 -388.57328 0 704500 -388.57328 -388.57328 0.00054104012 -0.00053362728 0.0018559388 0.00030080886 -388.57328 0 704600 -388.57328 -388.57328 4.7924866e-07 4.2221143e-07 4.9382239e-07 5.2171216e-07 -388.57328 0 704700 -388.57328 -388.57328 2.4417065e-09 2.9152992e-09 2.3177253e-09 2.0920951e-09 -388.57328 0 704763 -388.57328 -388.57328 -2.0117108e-08 -3.8119954e-08 2.8367043e-09 -2.5068076e-08 -388.57328 0 Loop time of 1.22873 on 1 procs for 1003 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 = -388.566764856 -388.573282846 -388.573282846 Force two-norm initial, final = 0.641983 5.57644e-11 Force max component initial, final = 0.500813 4.56211e-11 Final line search alpha, max atom move = 1 4.56211e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95653 | 0.95653 | 0.95653 | 0.0 | 77.85 Neigh | 0.10351 | 0.10351 | 0.10351 | 0.0 | 8.42 Comm | 0.045229 | 0.045229 | 0.045229 | 0.0 | 3.68 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.03 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.08 Other | | 0.1221 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 232 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704763 -388.57655 -388.57655 170.04183 198.18884 51.976653 259.95999 -388.57655 0 704800 -388.57818 -388.57818 -20.539914 2.05816 -38.712442 -24.96546 -388.57818 0 704900 -388.5787 -388.5787 -1.665152 -3.7996271 -2.022833 0.82700399 -388.5787 0 705000 -388.57873 -388.57873 -1.6748643 -1.995008 -0.79734561 -2.2322394 -388.57873 0 705100 -388.57873 -388.57873 -1.1807651 -0.67670525 -2.7631306 -0.10245955 -388.57873 0 705200 -388.57873 -388.57873 0.10806204 -0.22172264 0.1744764 0.37143237 -388.57873 0 705300 -388.57873 -388.57873 -0.00059635272 0.0045850055 -0.001668596 -0.0047054677 -388.57873 0 705400 -388.57873 -388.57873 -8.7422418e-07 1.5643996e-06 -6.955392e-06 2.7683198e-06 -388.57873 0 705500 -388.57873 -388.57873 3.8295854e-07 1.1774155e-05 -1.0709172e-05 8.3892491e-08 -388.57873 0 705600 -388.57873 -388.57873 3.1363557e-09 2.0921187e-09 9.2644106e-10 6.3905073e-09 -388.57873 0 705700 -388.57873 -388.57873 -2.8042779e-09 -6.6428821e-09 1.1859382e-09 -2.9558897e-09 -388.57873 0 705800 -388.57873 -388.57873 5.7867954e-10 1.4246823e-10 2.3863933e-09 -7.9282287e-10 -388.57873 0 705810 -388.57873 -388.57873 -2.7588078e-10 -3.4918657e-10 6.4752627e-11 -5.4320839e-10 -388.57873 0 Loop time of 1.05371 on 1 procs for 1047 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.576551883 -388.578733445 -388.578733445 Force two-norm initial, final = 0.402867 1.11579e-12 Force max component initial, final = 0.311176 6.5024e-13 Final line search alpha, max atom move = 1 6.5024e-13 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82971 | 0.82971 | 0.82971 | 0.0 | 78.74 Neigh | 0.082509 | 0.082509 | 0.082509 | 0.0 | 7.83 Comm | 0.026169 | 0.026169 | 0.026169 | 0.0 | 2.48 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.09 Other | | 0.1141 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705810 -388.58183 -388.58183 52.336542 55.802602 18.462992 82.744034 -388.58183 0 705900 -388.582 -388.582 9.7070413 8.9358457 6.9193663 13.265912 -388.582 0 706000 -388.58202 -388.58202 1.4330736 0.36421343 3.8413337 0.093673717 -388.58202 0 706100 -388.58202 -388.58202 2.2177453 0.069090012 1.8041669 4.779979 -388.58202 0 706200 -388.58203 -388.58203 -3.5608281 -3.4192105 -4.1845374 -3.0787363 -388.58203 0 706300 -388.58203 -388.58203 0.043646737 0.11766723 0.15180172 -0.13852874 -388.58203 0 706400 -388.58203 -388.58203 0.01617105 0.024055706 0.016325728 0.0081317164 -388.58203 0 706500 -388.58203 -388.58203 0.0094528366 0.0093168618 0.0092104529 0.009831195 -388.58203 0 706600 -388.58203 -388.58203 7.695378e-06 6.6650521e-05 3.3990432e-05 -7.7554818e-05 -388.58203 0 706641 -388.58203 -388.58203 6.1010516e-07 -1.2266814e-07 -4.7627717e-07 2.4292608e-06 -388.58203 0 Loop time of 0.568878 on 1 procs for 831 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.581825201 -388.58202976 -388.58202976 Force two-norm initial, final = 0.123649 5.49856e-09 Force max component initial, final = 0.0991137 2.90988e-09 Final line search alpha, max atom move = 1 2.90988e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45795 | 0.45795 | 0.45795 | 0.0 | 80.50 Neigh | 0.031704 | 0.031704 | 0.031704 | 0.0 | 5.57 Comm | 0.019335 | 0.019335 | 0.019335 | 0.0 | 3.40 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.13 Other | | 0.05896 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706641 -388.58039 -388.58039 -56.343268 -42.161713 -17.511469 -109.35662 -388.58039 0 706700 -388.5806 -388.5806 -27.943253 -23.544104 -46.782881 -13.502773 -388.5806 0 706800 -388.58062 -388.58062 2.4891531 -0.53100284 2.8602501 5.138212 -388.58062 0 706900 -388.58062 -388.58062 1.3884584 -1.2569705 3.5756838 1.846662 -388.58062 0 707000 -388.58062 -388.58062 0.51554747 0.56137386 0.35965563 0.62561293 -388.58062 0 707100 -388.58062 -388.58062 0.22326078 0.41718757 -0.031937314 0.2845321 -388.58062 0 707200 -388.58062 -388.58062 0.093674823 0.0848151 0.23450242 -0.038293049 -388.58062 0 707300 -388.58062 -388.58062 0.062309497 0.11848516 0.0037364187 0.064706908 -388.58062 0 707400 -388.58062 -388.58062 0.0013534311 0.0020164752 0.0027207967 -0.00067697854 -388.58062 0 707500 -388.58062 -388.58062 1.4656535e-06 1.5456872e-06 1.1556141e-06 1.6956593e-06 -388.58062 0 707561 -388.58062 -388.58062 -8.5637991e-09 -3.0711087e-08 -1.6371907e-08 2.1391597e-08 -388.58062 0 Loop time of 0.678159 on 1 procs for 920 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.580390714 -388.580622704 -388.580622704 Force two-norm initial, final = 0.143737 1.57944e-10 Force max component initial, final = 0.131018 3.6787e-11 Final line search alpha, max atom move = 1 3.6787e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55983 | 0.55983 | 0.55983 | 0.0 | 82.55 Neigh | 0.017497 | 0.017497 | 0.017497 | 0.0 | 2.58 Comm | 0.020939 | 0.020939 | 0.020939 | 0.0 | 3.09 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.12 Other | | 0.0789 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707561 -388.57466 -388.57466 -151.71712 -155.18177 -50.351476 -249.61813 -388.57466 0 707600 -388.57609 -388.57609 4.6707223 4.3524463 5.2516788 4.4080418 -388.57609 0 707700 -388.57634 -388.57634 0.26114306 0.47673916 -0.039852758 0.34654279 -388.57634 0 707800 -388.57634 -388.57634 0.38277528 0.1685616 0.61383487 0.36592938 -388.57634 0 707900 -388.57634 -388.57634 0.14153208 -0.021868048 0.24680986 0.19965444 -388.57634 0 708000 -388.57634 -388.57634 -0.015777063 -0.025666613 -0.023202545 0.0015379697 -388.57634 0 708100 -388.57634 -388.57634 -0.00061598024 -0.0006431817 -0.0010983913 -0.00010636776 -388.57634 0 708200 -388.57634 -388.57634 -2.4872346e-05 -0.00022655193 -0.00019025746 0.00034219235 -388.57634 0 708300 -388.57634 -388.57634 1.3029811e-06 8.2060205e-06 -1.1210024e-06 -3.1760746e-06 -388.57634 0 708307 -388.57634 -388.57634 1.3240163e-06 2.6389763e-06 2.6089629e-07 1.0721763e-06 -388.57634 0 Loop time of 0.47913 on 1 procs for 746 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.574662944 -388.576341046 -388.576341046 Force two-norm initial, final = 0.362784 4.15814e-09 Force max component initial, final = 0.299001 3.15955e-09 Final line search alpha, max atom move = 1 3.15955e-09 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39611 | 0.39611 | 0.39611 | 0.0 | 82.67 Neigh | 0.016752 | 0.016752 | 0.016752 | 0.0 | 3.50 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 3.39 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.13 Other | | 0.04924 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708307 -388.57251 -388.57251 -248.45576 -290.18013 -67.390494 -387.79665 -388.57251 0 708400 -388.57748 -388.57748 -5.3243826 -12.43095 -0.67150084 -2.8706969 -388.57748 0 708500 -388.5777 -388.5777 0.74606535 0.026507756 0.90632234 1.305366 -388.5777 0 708600 -388.5777 -388.5777 0.24071787 0.41492738 0.64287999 -0.33565377 -388.5777 0 708700 -388.57771 -388.57771 -1.4737273 -3.1560252 0.1265349 -1.3916916 -388.57771 0 708800 -388.57771 -388.57771 -0.12397934 -0.21851137 0.12893538 -0.28236204 -388.57771 0 708900 -388.57771 -388.57771 -0.10265148 -0.14177276 -0.17786467 0.011683 -388.57771 0 709000 -388.57771 -388.57771 -0.24777196 -0.21278116 0.068948957 -0.59948368 -388.57771 0 709100 -388.57771 -388.57771 -0.070219318 -0.053529395 -0.1342853 -0.022843259 -388.57771 0 709200 -388.57771 -388.57771 0.00019592546 0.00051146316 0.00079501177 -0.00071869856 -388.57771 0 709233 -388.57771 -388.57771 9.2597824e-05 0.00010596046 6.5702497e-05 0.00010613051 -388.57771 0 Loop time of 0.670817 on 1 procs for 926 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.572507459 -388.577705696 -388.577705696 Force two-norm initial, final = 0.594928 2.41182e-07 Force max component initial, final = 0.46425 1.27059e-07 Final line search alpha, max atom move = 1 1.27059e-07 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52241 | 0.52241 | 0.52241 | 0.0 | 77.88 Neigh | 0.061216 | 0.061216 | 0.061216 | 0.0 | 9.13 Comm | 0.021083 | 0.021083 | 0.021083 | 0.0 | 3.14 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.13 Other | | 0.06506 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709233 -388.58755 -388.58755 -306.97409 -358.01922 -70.171507 -492.73153 -388.58755 0 709300 -388.59807 -388.59807 25.906669 32.598381 13.06917 32.052456 -388.59807 0 709400 -388.59863 -388.59863 -0.65229004 -10.827124 12.666814 -3.7965594 -388.59863 0 709500 -388.59864 -388.59864 0.41230802 0.11326384 0.39673722 0.72692301 -388.59864 0 709600 -388.59865 -388.59865 0.1009177 0.109614 0.12843307 0.064706018 -388.59865 0 709700 -388.59865 -388.59865 0.044162455 0.038426121 0.050468436 0.043592807 -388.59865 0 709800 -388.59865 -388.59865 0.024308163 0.025231224 0.027394321 0.020298944 -388.59865 0 709900 -388.59865 -388.59865 0.0024226283 0.0049027852 -0.00052483418 0.0028899339 -388.59865 0 710000 -388.59865 -388.59865 -5.3338297e-05 -8.1470852e-05 -8.7829035e-05 9.284996e-06 -388.59865 0 710100 -388.59865 -388.59865 8.9538772e-09 -1.3455718e-08 1.4906675e-08 2.5410675e-08 -388.59865 0 710151 -388.59865 -388.59865 -9.5750627e-09 -8.45561e-09 -7.0828677e-09 -1.318671e-08 -388.59865 0 Loop time of 1.13148 on 1 procs for 918 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 = -388.587551573 -388.598645216 -388.598645216 Force two-norm initial, final = 0.747532 2.24715e-11 Force max component initial, final = 0.589201 1.57731e-11 Final line search alpha, max atom move = 1 1.57731e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92455 | 0.92455 | 0.92455 | 0.0 | 81.71 Neigh | 0.028055 | 0.028055 | 0.028055 | 0.0 | 2.48 Comm | 0.061277 | 0.061277 | 0.061277 | 0.0 | 5.42 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.08 Other | | 0.1165 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710151 -388.63551 -388.63551 -324.76892 -346.51457 -80.027781 -547.76442 -388.63551 0 710200 -388.64635 -388.64635 36.013377 36.112712 37.605497 34.321921 -388.64635 0 710300 -388.64805 -388.64805 -3.2324915 0.1590898 -4.7469997 -5.1095646 -388.64805 0 710400 -388.64807 -388.64807 1.9195512 2.1759225 1.6883194 1.8944116 -388.64807 0 710500 -388.64807 -388.64807 0.8554129 -0.29952179 0.86846148 1.997299 -388.64807 0 710600 -388.64807 -388.64807 0.63059859 -0.70922372 1.7377917 0.86322775 -388.64807 0 710700 -388.64807 -388.64807 0.71957376 0.24384825 0.42387578 1.4909972 -388.64807 0 710800 -388.64807 -388.64807 0.15625295 -0.090021933 0.17022081 0.38855997 -388.64807 0 710900 -388.64807 -388.64807 0.0026327268 -0.0066519621 0.081197382 -0.066647239 -388.64807 0 711000 -388.64807 -388.64807 4.7467668e-05 -9.4333419e-05 8.5834312e-05 0.00015090211 -388.64807 0 711100 -388.64807 -388.64807 -4.5978214e-05 -0.00010372292 2.6013704e-05 -6.0225421e-05 -388.64807 0 711200 -388.64807 -388.64807 6.216326e-07 -6.7996581e-07 5.255916e-07 2.019272e-06 -388.64807 0 711300 -388.64807 -388.64807 3.3440518e-09 -1.962707e-08 1.5579894e-08 1.4079331e-08 -388.64807 0 711390 -388.64807 -388.64807 -1.3609561e-09 -3.1245546e-09 -5.6884306e-10 -3.8947058e-10 -388.64807 0 Loop time of 1.33032 on 1 procs for 1239 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635508846 -388.648074094 -388.648074094 Force two-norm initial, final = 0.80165 4.7724e-12 Force max component initial, final = 0.653979 3.72578e-12 Final line search alpha, max atom move = 1 3.72578e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0884 | 1.0884 | 1.0884 | 0.0 | 81.81 Neigh | 0.08026 | 0.08026 | 0.08026 | 0.0 | 6.03 Comm | 0.043255 | 0.043255 | 0.043255 | 0.0 | 3.25 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.08 Other | | 0.1171 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711390 -388.7101 -388.7101 -327.68978 -285.38861 -93.705676 -603.97507 -388.7101 0 711400 -388.71616 -388.71616 119.16032 57.249382 -276.88681 577.1184 -388.71616 0 711500 -388.71913 -388.71913 -3.972698 -10.680715 -0.44637159 -0.79100712 -388.71913 0 711600 -388.71917 -388.71917 0.72287969 0.97653716 -0.071406766 1.2635087 -388.71917 0 711700 -388.71917 -388.71917 1.3579055 1.7438132 1.5516275 0.77827584 -388.71917 0 711800 -388.71918 -388.71918 -0.091396788 -0.16528648 0.0061077165 -0.1150116 -388.71918 0 711900 -388.71918 -388.71918 -5.4678535e-05 0.00084263551 -0.00080450181 -0.00020216931 -388.71918 0 712000 -388.71918 -388.71918 -4.0643333e-06 2.4479213e-05 -8.5875797e-06 -2.8084633e-05 -388.71918 0 712100 -388.71918 -388.71918 -4.7118387e-08 8.7891306e-08 5.3547086e-08 -2.8279355e-07 -388.71918 0 712182 -388.71918 -388.71918 -2.7931363e-09 -3.5866149e-09 2.9646955e-09 -7.7574896e-09 -388.71918 0 Loop time of 1.15908 on 1 procs for 792 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 = -388.710097549 -388.719176009 -388.719176009 Force two-norm initial, final = 0.832869 1.36556e-11 Force max component initial, final = 0.720182 9.25107e-12 Final line search alpha, max atom move = 1 9.25107e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89484 | 0.89484 | 0.89484 | 0.0 | 77.20 Neigh | 0.080976 | 0.080976 | 0.080976 | 0.0 | 6.99 Comm | 0.036915 | 0.036915 | 0.036915 | 0.0 | 3.18 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.07 Other | | 0.1454 | | | 12.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 91 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712182 -388.79707 -388.79707 -383.94717 -310.82099 -138.39648 -702.62403 -388.79707 0 712200 -388.80502 -388.80502 128.29061 381.55895 6.2791137 -2.9662216 -388.80502 0 712300 -388.80711 -388.80711 5.550627 8.7819834 6.5243595 1.3455381 -388.80711 0 712400 -388.80711 -388.80711 1.2468541 2.0248961 -0.33125349 2.0469197 -388.80711 0 712500 -388.80711 -388.80711 -0.2511982 -0.10252301 -0.38303034 -0.26804125 -388.80711 0 712600 -388.80711 -388.80711 -0.017518705 -0.027035265 -0.021666005 -0.0038548441 -388.80711 0 712678 -388.80711 -388.80711 -0.00037546615 0.0019355899 -0.015639046 0.012577058 -388.80711 0 Loop time of 0.371761 on 1 procs for 496 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.797069161 -388.807114566 -388.807114566 Force two-norm initial, final = 0.964588 2.44493e-05 Force max component initial, final = 0.837092 1.86146e-05 Final line search alpha, max atom move = 1 1.86146e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28225 | 0.28225 | 0.28225 | 0.0 | 75.92 Neigh | 0.044692 | 0.044692 | 0.044692 | 0.0 | 12.02 Comm | 0.012894 | 0.012894 | 0.012894 | 0.0 | 3.47 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.11 Other | | 0.03143 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712678 -388.90092 -388.90092 -447.86443 -324.60149 -162.94417 -856.04763 -388.90092 0 712700 -388.91088 -388.91088 12.093742 38.480146 6.4535961 -8.6525154 -388.91088 0 712800 -388.91242 -388.91242 -1.5683763 -0.226323 -1.6717727 -2.8070332 -388.91242 0 712900 -388.91243 -388.91243 -3.2539763 -3.1072844 -5.8830608 -0.77158373 -388.91243 0 713000 -388.91244 -388.91244 -1.8362441 -3.7398087 -1.3909158 -0.3780078 -388.91244 0 713100 -388.91244 -388.91244 0.0023354592 0.005858248 -0.0021852818 0.0033334113 -388.91244 0 713200 -388.91244 -388.91244 -0.0036080975 -0.0036682982 -0.0045231541 -0.0026328401 -388.91244 0 713300 -388.91244 -388.91244 -3.6671746e-07 -5.4572031e-05 0.00011935486 -6.5882977e-05 -388.91244 0 713400 -388.91244 -388.91244 -4.0887576e-08 -1.6139169e-08 -5.4191205e-08 -5.2332353e-08 -388.91244 0 713500 -388.91244 -388.91244 -3.0034378e-09 -2.8429075e-09 -5.3026528e-10 -5.6371405e-09 -388.91244 0 713522 -388.91244 -388.91244 -1.1669917e-08 -9.4865246e-09 -1.4930313e-08 -1.0592913e-08 -388.91244 0 Loop time of 1.0933 on 1 procs for 844 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.900916032 -388.912439993 -388.912439993 Force two-norm initial, final = 1.14534 2.64643e-11 Force max component initial, final = 1.01898 1.77557e-11 Final line search alpha, max atom move = 1 1.77557e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94732 | 0.94732 | 0.94732 | 0.0 | 86.65 Neigh | 0.05442 | 0.05442 | 0.05442 | 0.0 | 4.98 Comm | 0.025308 | 0.025308 | 0.025308 | 0.0 | 2.31 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.07 Other | | 0.06528 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 103 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713522 -389.01888 -389.01888 -449.3891 -298.84884 -141.91151 -907.40694 -389.01888 0 713600 -389.03 -389.03 -2.9082743 -4.3732847 -3.0354572 -1.3160811 -389.03 0 713700 -389.03011 -389.03011 -2.9059462 -0.40951559 -4.7035078 -3.6048152 -389.03011 0 713800 -389.03011 -389.03011 6.8425108 6.2675863 13.638937 0.62100901 -389.03011 0 713900 -389.03012 -389.03012 1.1409086 3.1274295 1.651557 -1.3562607 -389.03012 0 714000 -389.03012 -389.03012 0.066641511 0.0092713665 0.03635284 0.15430033 -389.03012 0 714100 -389.03012 -389.03012 0.023674522 0.021387786 0.034636582 0.014999197 -389.03012 0 714200 -389.03012 -389.03012 0.010122493 0.0039985963 -0.013387723 0.039756606 -389.03012 0 714300 -389.03012 -389.03012 3.1019905e-05 3.1251232e-05 7.8614593e-06 5.3947024e-05 -389.03012 0 714400 -389.03012 -389.03012 -9.8001072e-09 1.3693748e-07 -6.1787627e-08 -1.0455017e-07 -389.03012 0 714457 -389.03012 -389.03012 -1.3211529e-08 1.7671753e-10 -3.8983172e-08 -8.2813276e-10 -389.03012 0 Loop time of 0.784371 on 1 procs for 935 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018875524 -389.030115612 -389.030115612 Force two-norm initial, final = 1.1895 4.64866e-11 Force max component initial, final = 1.07916 4.63225e-11 Final line search alpha, max atom move = 1 4.63225e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62158 | 0.62158 | 0.62158 | 0.0 | 79.25 Neigh | 0.073329 | 0.073329 | 0.073329 | 0.0 | 9.35 Comm | 0.022609 | 0.022609 | 0.022609 | 0.0 | 2.88 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.11 Other | | 0.06581 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 114 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714457 -389.14192 -389.14192 -420.63524 -241.81848 -106.87827 -913.20897 -389.14192 0 714500 -389.15161 -389.15161 37.613807 50.864387 39.8161 22.160933 -389.15161 0 714600 -389.15214 -389.15214 -4.0093008 -10.014717 -0.58111718 -1.4320679 -389.15214 0 714700 -389.15217 -389.15217 -6.1936719 -2.6545892 -0.58250655 -15.34392 -389.15217 0 714800 -389.15219 -389.15219 -6.4265489 -9.7450919 0.30982674 -9.8443815 -389.15219 0 714900 -389.15223 -389.15223 -0.43936879 -1.2585505 0.15808099 -0.2176369 -389.15223 0 715000 -389.15223 -389.15223 -0.39067988 -0.4439467 0.17289075 -0.90098371 -389.15223 0 715100 -389.15223 -389.15223 -0.65080284 -0.89771395 0.14619353 -1.2008881 -389.15223 0 715200 -389.15223 -389.15223 1.5028051 2.2295747 1.8652397 0.41360091 -389.15223 0 715300 -389.15223 -389.15223 0.013047956 0.040183033 -0.010991216 0.0099520511 -389.15223 0 715400 -389.15223 -389.15223 0.00010060031 0.0002521921 -9.9862017e-05 0.00014947085 -389.15223 0 715429 -389.15223 -389.15223 -0.00043938301 -0.00037320029 -0.00053343211 -0.00041151662 -389.15223 0 Loop time of 1.01611 on 1 procs for 972 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141923056 -389.152230925 -389.152230925 Force two-norm initial, final = 1.17139 9.15574e-07 Force max component initial, final = 1.08519 6.33431e-07 Final line search alpha, max atom move = 1 6.33431e-07 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7758 | 0.7758 | 0.7758 | 0.0 | 76.35 Neigh | 0.081033 | 0.081033 | 0.081033 | 0.0 | 7.97 Comm | 0.054221 | 0.054221 | 0.054221 | 0.0 | 5.34 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.09 Other | | 0.104 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 248 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715429 -389.26038 -389.26038 -370.05669 -186.61912 -98.992199 -824.55874 -389.26038 0 715500 -389.26844 -389.26844 36.570652 15.807411 130.94325 -37.038703 -389.26844 0 715600 -389.26866 -389.26866 -3.8094815 -4.0223087 1.6216567 -9.0277926 -389.26866 0 715700 -389.26867 -389.26867 -1.2300916 -1.8653376 -0.38534634 -1.439591 -389.26867 0 715800 -389.26867 -389.26867 0.030381756 0.11265352 -0.16607939 0.14457113 -389.26867 0 715900 -389.26867 -389.26867 -0.00071219974 -0.00048276746 -0.00075048238 -0.00090334938 -389.26867 0 716000 -389.26867 -389.26867 -0.00014519993 3.4005815e-05 -0.00016486082 -0.00030474478 -389.26867 0 716100 -389.26867 -389.26867 -1.1451313e-06 5.8657447e-06 -4.3828403e-06 -4.9182984e-06 -389.26867 0 716200 -389.26867 -389.26867 -1.0340938e-07 -6.3708731e-08 -1.0276609e-07 -1.4375332e-07 -389.26867 0 716300 -389.26867 -389.26867 4.6497705e-09 9.708405e-09 3.2530381e-09 9.8786831e-10 -389.26867 0 716400 -389.26867 -389.26867 1.4636161e-09 3.1967396e-09 1.443173e-09 -2.4906444e-10 -389.26867 0 716480 -389.26867 -389.26867 2.4200605e-09 5.694119e-09 2.9747538e-09 -1.4086915e-09 -389.26867 0 Loop time of 1.09523 on 1 procs for 1051 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260377133 -389.268667628 -389.268667628 Force two-norm initial, final = 1.05198 7.94435e-12 Force max component initial, final = 0.979185 6.75687e-12 Final line search alpha, max atom move = 1 6.75687e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8732 | 0.8732 | 0.8732 | 0.0 | 79.73 Neigh | 0.06699 | 0.06699 | 0.06699 | 0.0 | 6.12 Comm | 0.042644 | 0.042644 | 0.042644 | 0.0 | 3.89 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.10 Other | | 0.1111 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 164 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716480 -389.36273 -389.36273 -281.13939 -82.669602 -83.681327 -677.06724 -389.36273 0 716500 -389.36786 -389.36786 -43.402125 -24.626401 -70.328949 -35.251024 -389.36786 0 716600 -389.36841 -389.36841 0.68932805 0.51661855 1.0643192 0.48704637 -389.36841 0 716700 -389.36841 -389.36841 0.18522759 0.57649476 -0.45506539 0.43425339 -389.36841 0 716800 -389.36841 -389.36841 0.3091606 0.45285245 0.18393403 0.29069531 -389.36841 0 716900 -389.36841 -389.36841 0.010837811 -0.010255141 0.014241346 0.028527228 -389.36841 0 716923 -389.36841 -389.36841 0.054452108 0.049959152 0.061151708 0.052245464 -389.36841 0 Loop time of 0.305574 on 1 procs for 443 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362728217 -389.368413606 -389.368413606 Force two-norm initial, final = 0.852189 0.000116799 Force max component initial, final = 0.803601 7.25546e-05 Final line search alpha, max atom move = 1 7.25546e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23795 | 0.23795 | 0.23795 | 0.0 | 77.87 Neigh | 0.026416 | 0.026416 | 0.026416 | 0.0 | 8.64 Comm | 0.010974 | 0.010974 | 0.010974 | 0.0 | 3.59 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.12 Other | | 0.02978 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716923 -389.43805 -389.43805 -184.58516 7.4475509 -62.610079 -498.59297 -389.43805 0 717000 -389.44128 -389.44128 0.67212594 10.567912 9.042544 -17.594078 -389.44128 0 717100 -389.44131 -389.44131 -10.542009 -12.805071 -13.119043 -5.7019125 -389.44131 0 717200 -389.44131 -389.44131 -0.38344459 0.85524028 0.95977618 -2.9653502 -389.44131 0 717300 -389.44131 -389.44131 0.27925215 0.29448919 0.27017051 0.27309674 -389.44131 0 717400 -389.44131 -389.44131 0.0075966791 0.011821817 0.0051580948 0.0058101259 -389.44131 0 717500 -389.44131 -389.44131 2.1379398e-05 2.231195e-05 2.3399145e-05 1.84271e-05 -389.44131 0 717600 -389.44131 -389.44131 4.323514e-07 -6.2809351e-07 3.239171e-07 1.6012306e-06 -389.44131 0 717700 -389.44131 -389.44131 -3.8067968e-09 -7.2791775e-09 1.6408001e-09 -5.7820128e-09 -389.44131 0 717734 -389.44131 -389.44131 -3.6586608e-09 -3.835766e-09 -3.2132134e-09 -3.9270028e-09 -389.44131 0 Loop time of 0.977267 on 1 procs for 811 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43804514 -389.44131289 -389.44131289 Force two-norm initial, final = 0.624684 9.51202e-12 Force max component initial, final = 0.591545 4.66024e-12 Final line search alpha, max atom move = 1 4.66024e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78747 | 0.78747 | 0.78747 | 0.0 | 80.58 Neigh | 0.024895 | 0.024895 | 0.024895 | 0.0 | 2.55 Comm | 0.019504 | 0.019504 | 0.019504 | 0.0 | 2.00 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.016478 | 0.016478 | 0.016478 | 0.0 | 1.69 Other | | 0.1288 | | | 13.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717734 -389.48015 -389.48015 -89.652546 36.366088 -27.804057 -277.51967 -389.48015 0 717800 -389.48104 -389.48104 1.7919558 7.6188935 -4.0788493 1.8358233 -389.48104 0 717900 -389.48107 -389.48107 -1.3800782 -2.1450802 -1.7500461 -0.24510842 -389.48107 0 718000 -389.48107 -389.48107 -0.91741325 -1.1490923 0.22017841 -1.8233259 -389.48107 0 718100 -389.48107 -389.48107 -0.040781838 -0.038315385 -0.083740342 -0.00028978823 -389.48107 0 718200 -389.48107 -389.48107 -0.0010184786 -0.059922233 0.089151273 -0.032284476 -389.48107 0 718300 -389.48107 -389.48107 -1.1614178e-05 -1.1021824e-05 2.2907174e-05 -4.6727886e-05 -389.48107 0 718400 -389.48107 -389.48107 -1.9796014e-07 3.4715474e-05 -7.0375503e-06 -2.8271805e-05 -389.48107 0 718500 -389.48107 -389.48107 -1.3264551e-08 1.3670048e-07 -2.8597604e-07 1.0948191e-07 -389.48107 0 718554 -389.48107 -389.48107 7.4628859e-09 -1.4892973e-09 1.1740309e-08 1.2137646e-08 -389.48107 0 Loop time of 1.06519 on 1 procs for 820 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480154432 -389.481072285 -389.481072285 Force two-norm initial, final = 0.348035 2.18412e-11 Force max component initial, final = 0.329175 1.43993e-11 Final line search alpha, max atom move = 1 1.43993e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79774 | 0.79774 | 0.79774 | 0.0 | 74.89 Neigh | 0.082691 | 0.082691 | 0.082691 | 0.0 | 7.76 Comm | 0.03414 | 0.03414 | 0.03414 | 0.0 | 3.21 Output | 0.012609 | 0.012609 | 0.012609 | 0.0 | 1.18 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.07 Other | | 0.1373 | | | 12.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718554 -389.48605 -389.48605 47.12291 58.892383 33.647222 48.829126 -389.48605 0 718600 -389.48609 -389.48609 0.38444359 -0.85345446 -0.36790785 2.3746931 -389.48609 0 718700 -389.48609 -389.48609 0.10778106 0.2959266 0.017621291 0.0097952978 -389.48609 0 718800 -389.48609 -389.48609 0.45067425 0.55411958 0.93116798 -0.1332648 -389.48609 0 718900 -389.48609 -389.48609 0.082602297 0.13547235 0.12682051 -0.01448597 -389.48609 0 719000 -389.48609 -389.48609 0.00094106678 0.00087539202 0.0012686481 0.00067916026 -389.48609 0 719051 -389.48609 -389.48609 -0.00015826883 -0.0001364264 -0.00011363697 -0.00022474312 -389.48609 0 Loop time of 0.636588 on 1 procs for 497 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486047821 -389.486090587 -389.486090587 Force two-norm initial, final = 0.101893 4.9691e-07 Force max component initial, final = 0.0698463 2.66557e-07 Final line search alpha, max atom move = 1 2.66557e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5519 | 0.5519 | 0.5519 | 0.0 | 86.70 Neigh | 0.0053327 | 0.0053327 | 0.0053327 | 0.0 | 0.84 Comm | 0.027505 | 0.027505 | 0.027505 | 0.0 | 4.32 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.08 Other | | 0.05128 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 719051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719051 -389.46173 -389.46173 143.97925 69.960535 72.610427 289.36679 -389.46173 0 719100 -389.46289 -389.46289 -6.348081 8.9230693 -26.720793 -1.2465186 -389.46289 0 719200 -389.46291 -389.46291 -0.3897926 0.27971573 -0.52826426 -0.92082925 -389.46291 0 719300 -389.46291 -389.46291 -0.48734305 -0.51173415 -0.54471169 -0.40558332 -389.46291 0 719400 -389.46291 -389.46291 -0.25851883 -0.1828785 -0.39131287 -0.20136513 -389.46291 0 719500 -389.46291 -389.46291 0.16377956 0.13857903 0.17645453 0.17630513 -389.46291 0 719600 -389.46291 -389.46291 -8.0656973e-05 -0.0041445383 0.0032203753 0.00068219209 -389.46291 0 719700 -389.46291 -389.46291 0.0001032136 5.6894934e-05 0.00015897203 9.3773825e-05 -389.46291 0 719800 -389.46291 -389.46291 -3.4053762e-05 -3.3464415e-05 -3.4315982e-05 -3.4380888e-05 -389.46291 0 719869 -389.46291 -389.46291 2.81031e-08 1.7098283e-08 3.4046548e-08 3.3164469e-08 -389.46291 0 Loop time of 0.769312 on 1 procs for 818 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461734935 -389.462911081 -389.462911081 Force two-norm initial, final = 0.383878 6.23137e-11 Force max component initial, final = 0.343209 4.03886e-11 Final line search alpha, max atom move = 1 4.03886e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60106 | 0.60106 | 0.60106 | 0.0 | 78.13 Neigh | 0.02599 | 0.02599 | 0.02599 | 0.0 | 3.38 Comm | 0.037897 | 0.037897 | 0.037897 | 0.0 | 4.93 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.10 Other | | 0.1035 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719869 -389.41823 -389.41823 148.72492 6.9608416 82.892425 356.3215 -389.41823 0 719900 -389.41975 -389.41975 -7.3607967 -12.960521 -9.0085071 -0.1133619 -389.41975 0 720000 -389.41981 -389.41981 2.7905 3.7305483 0.8731485 3.7678033 -389.41981 0 720100 -389.41981 -389.41981 1.737093 1.9145085 2.4239549 0.87281564 -389.41981 0 720200 -389.41981 -389.41981 0.47225007 0.62287879 0.41431543 0.37955599 -389.41981 0 720300 -389.41982 -389.41982 1.0611927 0.60904493 0.81359026 1.760943 -389.41982 0 720400 -389.41982 -389.41982 0.45174245 0.79112908 0.66977814 -0.10567986 -389.41982 0 720500 -389.41982 -389.41982 0.60852152 0.30317967 0.63436215 0.88802274 -389.41982 0 720600 -389.41982 -389.41982 0.50279259 0.73139024 0.42161637 0.35537115 -389.41982 0 720700 -389.41982 -389.41982 -0.0031171689 -0.012291101 0.11430258 -0.11136299 -389.41982 0 720800 -389.41982 -389.41982 1.8574208e-06 0.00015158318 -0.00035194966 0.00020593874 -389.41982 0 720900 -389.41982 -389.41982 -5.7289314e-06 -3.121971e-06 -4.7459092e-06 -9.3189139e-06 -389.41982 0 721000 -389.41982 -389.41982 -7.0750005e-08 -4.4900984e-08 4.0804251e-08 -2.0815328e-07 -389.41982 0 721085 -389.41982 -389.41982 -2.9931551e-09 -2.8585983e-09 -1.367555e-09 -4.7533118e-09 -389.41982 0 Loop time of 1.56956 on 1 procs for 1216 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418234866 -389.419817541 -389.419817541 Force two-norm initial, final = 0.456715 7.64614e-12 Force max component initial, final = 0.422694 5.63806e-12 Final line search alpha, max atom move = 1 5.63806e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.36 | 1.36 | 1.36 | 0.0 | 86.65 Neigh | 0.012258 | 0.012258 | 0.012258 | 0.0 | 0.78 Comm | 0.07059 | 0.07059 | 0.07059 | 0.0 | 4.50 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.07 Other | | 0.1254 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721085 -389.36333 -389.36333 130.08045 -58.07214 79.2646 369.0489 -389.36333 0 721100 -389.36475 -389.36475 -11.118091 -5.7461305 -10.885667 -16.722476 -389.36475 0 721200 -389.36492 -389.36492 3.0965431 3.4871049 4.2309642 1.5715601 -389.36492 0 721300 -389.36493 -389.36493 -1.7345153 -2.5364828 -4.2485559 1.5814928 -389.36493 0 721400 -389.36493 -389.36493 -0.53649615 -0.74017499 -0.79076936 -0.078544112 -389.36493 0 721500 -389.36493 -389.36493 -0.035665026 -0.039387789 -0.051358885 -0.016248405 -389.36493 0 721600 -389.36493 -389.36493 -0.0019159553 0.0024867794 -0.01245428 0.0042196343 -389.36493 0 721655 -389.36493 -389.36493 -0.0017491911 -0.0065329253 0.0079780067 -0.0066926546 -389.36493 0 Loop time of 0.52458 on 1 procs for 570 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363331682 -389.364931027 -389.364931027 Force two-norm initial, final = 0.474619 1.77087e-05 Force max component initial, final = 0.437869 9.4673e-06 Final line search alpha, max atom move = 1 9.4673e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3947 | 0.3947 | 0.3947 | 0.0 | 75.24 Neigh | 0.056765 | 0.056765 | 0.056765 | 0.0 | 10.82 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 3.15 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.12 Other | | 0.05583 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721655 -389.30468 -389.30468 109.08031 -92.860802 69.379168 350.72258 -389.30468 0 721700 -389.30603 -389.30603 -10.534737 -3.617547 -14.551241 -13.435423 -389.30603 0 721800 -389.30606 -389.30606 -0.30989312 -0.51958283 -0.20705049 -0.20304604 -389.30606 0 721900 -389.30606 -389.30606 -0.0056362168 -0.0085683902 0.0021810033 -0.010521263 -389.30606 0 722000 -389.30606 -389.30606 -0.00020476513 -0.0015807139 0.0011831691 -0.00021675059 -389.30606 0 722100 -389.30606 -389.30606 1.5276804e-06 2.0031506e-06 3.4344319e-07 2.2364472e-06 -389.30606 0 722200 -389.30606 -389.30606 -1.4046728e-08 -2.1972968e-09 1.5417656e-08 -5.5360543e-08 -389.30606 0 722222 -389.30606 -389.30606 5.7812606e-09 4.2687534e-09 -1.7150779e-08 3.0225808e-08 -389.30606 0 Loop time of 0.669276 on 1 procs for 567 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304675663 -389.306063829 -389.306063829 Force two-norm initial, final = 0.457188 4.35194e-11 Force max component initial, final = 0.416191 3.58612e-11 Final line search alpha, max atom move = 1 3.58612e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56112 | 0.56112 | 0.56112 | 0.0 | 83.84 Neigh | 0.015437 | 0.015437 | 0.015437 | 0.0 | 2.31 Comm | 0.014332 | 0.014332 | 0.014332 | 0.0 | 2.14 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.09 Other | | 0.07764 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722222 -389.24883 -389.24883 108.99492 -66.310097 62.394476 330.90039 -389.24883 0 722300 -389.24998 -389.24998 -2.622136 0.69884499 -2.4515952 -6.1136577 -389.24998 0 722400 -389.24999 -389.24999 -1.7207618 -0.32619446 -2.6117168 -2.2243743 -389.24999 0 722500 -389.25 -389.25 -2.3149068 -1.6827135 -1.013475 -4.2485317 -389.25 0 722600 -389.25 -389.25 -0.40146337 0.36401398 -0.4473368 -1.1210673 -389.25 0 722700 -389.25 -389.25 -0.76484959 -0.32163073 -1.3833168 -0.58960126 -389.25 0 722800 -389.25 -389.25 -0.44912888 -0.4742321 -0.849692 -0.023462545 -389.25 0 722900 -389.25 -389.25 -0.30456395 -0.68284694 0.016847858 -0.24769276 -389.25 0 722993 -389.25 -389.25 -0.00059680079 -0.0015535465 -0.00040624768 0.00016939186 -389.25 0 Loop time of 1.12013 on 1 procs for 771 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248825678 -389.250000034 -389.250000034 Force two-norm initial, final = 0.424075 9.89669e-06 Force max component initial, final = 0.392723 2.33497e-06 Final line search alpha, max atom move = 1 2.33497e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91783 | 0.91783 | 0.91783 | 0.0 | 81.94 Neigh | 0.027227 | 0.027227 | 0.027227 | 0.0 | 2.43 Comm | 0.047578 | 0.047578 | 0.047578 | 0.0 | 4.25 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.07 Other | | 0.1266 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 54 Dangerous builds = 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 : 722993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722993 -389.20019 -389.20019 121.89759 -6.0340733 50.931886 320.79494 -389.20019 0 723000 -389.20088 -389.20088 -16.45002 37.918845 -6.387837 -80.881068 -389.20088 0 723100 -389.20123 -389.20123 0.51818497 0.46432102 -0.12835656 1.2185905 -389.20123 0 723200 -389.20123 -389.20123 0.35530823 0.70421335 -0.21102623 0.57273757 -389.20123 0 723300 -389.20123 -389.20123 0.37491064 0.4599521 -0.072051413 0.73683124 -389.20123 0 723400 -389.20123 -389.20123 -0.030071213 -0.090392809 0.16703596 -0.16685679 -389.20123 0 723500 -389.20123 -389.20123 -0.026254954 -0.030876393 -0.026020916 -0.021867553 -389.20123 0 723600 -389.20123 -389.20123 -0.0010913951 -0.00085891963 -0.002498003 8.2737366e-05 -389.20123 0 723700 -389.20123 -389.20123 0.00064489286 0.00064206443 0.00065775816 0.000634856 -389.20123 0 723800 -389.20123 -389.20123 3.6116013e-07 4.856326e-07 2.4116602e-07 3.5668177e-07 -389.20123 0 723900 -389.20123 -389.20123 2.8245268e-08 3.5497585e-08 3.8506728e-08 1.0731492e-08 -389.20123 0 723932 -389.20123 -389.20123 3.9312797e-09 1.0360929e-09 -8.8427667e-09 1.9600513e-08 -389.20123 0 Loop time of 0.898643 on 1 procs for 939 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200194007 -389.201229477 -389.201229477 Force two-norm initial, final = 0.400518 2.62317e-11 Force max component initial, final = 0.380784 2.3263e-11 Final line search alpha, max atom move = 1 2.3263e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74805 | 0.74805 | 0.74805 | 0.0 | 83.24 Neigh | 0.018919 | 0.018919 | 0.018919 | 0.0 | 2.11 Comm | 0.033123 | 0.033123 | 0.033123 | 0.0 | 3.69 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.10 Other | | 0.09752 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 723932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723932 -389.16098 -389.16098 127.40051 42.384044 38.838064 300.97943 -389.16098 0 724000 -389.16182 -389.16182 14.881905 17.250974 11.865069 15.529671 -389.16182 0 724100 -389.16182 -389.16182 0.72086279 -0.34734965 1.985816 0.52412197 -389.16182 0 724200 -389.16182 -389.16182 1.6990774 0.90754639 2.5053115 1.6843744 -389.16182 0 724300 -389.16182 -389.16182 0.07032598 0.1596983 0.078280294 -0.027000649 -389.16182 0 724400 -389.16182 -389.16182 0.00068041991 0.0017003839 0.0001891286 0.00015174724 -389.16182 0 724500 -389.16182 -389.16182 3.2058055e-05 3.3701098e-05 3.1279847e-05 3.119322e-05 -389.16182 0 724600 -389.16182 -389.16182 2.1083687e-07 -6.5864679e-07 6.8043967e-07 6.1071774e-07 -389.16182 0 724700 -389.16182 -389.16182 1.5179921e-08 2.1929706e-08 -1.2224897e-08 3.5834953e-08 -389.16182 0 724718 -389.16182 -389.16182 3.7777993e-09 7.2959177e-09 -7.1440273e-09 1.1181508e-08 -389.16182 0 Loop time of 0.938037 on 1 procs for 786 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.160976833 -389.161822045 -389.161822045 Force two-norm initial, final = 0.375409 1.86967e-11 Force max component initial, final = 0.357323 1.32735e-11 Final line search alpha, max atom move = 1 1.32735e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80732 | 0.80732 | 0.80732 | 0.0 | 86.07 Neigh | 0.018241 | 0.018241 | 0.018241 | 0.0 | 1.94 Comm | 0.019664 | 0.019664 | 0.019664 | 0.0 | 2.10 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.08 Other | | 0.09188 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 56 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724718 -389.13277 -389.13277 131.52893 76.209349 40.119768 278.25767 -389.13277 0 724800 -389.13342 -389.13342 -0.057486512 1.7927505 -0.82121672 -1.1439933 -389.13342 0 724900 -389.13342 -389.13342 -0.10229613 -0.15587785 -0.074841408 -0.076169144 -389.13342 0 725000 -389.13342 -389.13342 0.10565166 0.097355181 0.13133863 0.088261168 -389.13342 0 725100 -389.13342 -389.13342 -0.0052024631 -0.11580528 0.095084395 0.0051134937 -389.13342 0 725200 -389.13342 -389.13342 -0.00011200005 -0.0020132577 0.00089002166 0.00078723587 -389.13342 0 725300 -389.13342 -389.13342 -8.714964e-05 -0.00010002263 -7.8257834e-05 -8.3168452e-05 -389.13342 0 725400 -389.13342 -389.13342 -7.7511102e-08 1.3901356e-08 -2.029737e-07 -4.346096e-08 -389.13342 0 725445 -389.13342 -389.13342 5.5360507e-07 8.0473442e-07 4.6164228e-07 3.9443851e-07 -389.13342 0 Loop time of 0.718929 on 1 procs for 727 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.132772312 -389.133423124 -389.133423124 Force two-norm initial, final = 0.353753 1.20038e-09 Force max component initial, final = 0.330408 9.55681e-10 Final line search alpha, max atom move = 1 9.55681e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58677 | 0.58677 | 0.58677 | 0.0 | 81.62 Neigh | 0.024225 | 0.024225 | 0.024225 | 0.0 | 3.37 Comm | 0.0211 | 0.0211 | 0.0211 | 0.0 | 2.93 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.12 Other | | 0.08583 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725445 -389.11498 -389.11498 94.860566 41.882314 21.850631 220.84875 -389.11498 0 725500 -389.11531 -389.11531 14.51246 30.022631 9.1285592 4.3861898 -389.11531 0 725600 -389.11532 -389.11532 -0.4736952 -0.31359228 -0.4901889 -0.61730441 -389.11532 0 725700 -389.11532 -389.11532 -0.1190242 0.040491184 -0.47865417 0.081090389 -389.11532 0 725800 -389.11532 -389.11532 -0.91627876 -0.93327708 -0.90151154 -0.91404765 -389.11532 0 725900 -389.11532 -389.11532 0.0010168264 0.00085241935 0.0013084967 0.00088956322 -389.11532 0 725956 -389.11532 -389.11532 0.00023054656 0.0001689574 0.00020795631 0.00031472597 -389.11532 0 Loop time of 0.4298 on 1 procs for 511 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11498025 -389.115322054 -389.115322054 Force two-norm initial, final = 0.271865 7.86691e-07 Force max component initial, final = 0.262291 3.73753e-07 Final line search alpha, max atom move = 1 3.73753e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34949 | 0.34949 | 0.34949 | 0.0 | 81.31 Neigh | 0.016501 | 0.016501 | 0.016501 | 0.0 | 3.84 Comm | 0.014794 | 0.014794 | 0.014794 | 0.0 | 3.44 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.13 Other | | 0.04834 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725956 -389.10677 -389.10677 63.895828 8.6457157 3.8796938 179.16207 -389.10677 0 726000 -389.10695 -389.10695 -0.98814429 0.31072188 -1.8290612 -1.4460935 -389.10695 0 726100 -389.10696 -389.10696 2.7427504 1.0942438 4.0294107 3.1045967 -389.10696 0 726200 -389.10696 -389.10696 0.37977772 0.59823391 -0.075024875 0.61612412 -389.10696 0 726300 -389.10696 -389.10696 0.31543253 0.50419007 0.1999562 0.24215133 -389.10696 0 726400 -389.10696 -389.10696 -0.00061171958 0.0012918901 -0.00077931106 -0.0023477377 -389.10696 0 726500 -389.10696 -389.10696 -0.0014182873 -0.0015522021 -0.00089274144 -0.0018099185 -389.10696 0 726591 -389.10696 -389.10696 5.6848384e-07 2.246593e-06 3.3704619e-06 -3.9116034e-06 -389.10696 0 Loop time of 0.592554 on 1 procs for 635 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 = -389.10677173 -389.10696212 -389.10696212 Force two-norm initial, final = 0.214358 2.14759e-08 Force max component initial, final = 0.212813 4.90921e-09 Final line search alpha, max atom move = 1 4.90921e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50411 | 0.50411 | 0.50411 | 0.0 | 85.07 Neigh | 0.016514 | 0.016514 | 0.016514 | 0.0 | 2.79 Comm | 0.016785 | 0.016785 | 0.016785 | 0.0 | 2.83 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.12 Other | | 0.05434 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 38 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 : 726591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726591 -389.10819 -389.10819 26.634088 -28.237416 -15.189288 123.32897 -389.10819 0 726600 -389.10824 -389.10824 -6.64384 -14.689171 -11.497699 6.2553495 -389.10824 0 726700 -389.10829 -389.10829 -3.590913 -3.8345092 -1.0076258 -5.930604 -389.10829 0 726800 -389.10829 -389.10829 -1.3813877 -0.10154238 -3.3046636 -0.73795722 -389.10829 0 726900 -389.10829 -389.10829 -0.97952495 -1.0151498 -0.70083761 -1.2225874 -389.10829 0 727000 -389.10829 -389.10829 0.0099478885 0.081451381 -0.034881447 -0.016726269 -389.10829 0 727100 -389.10829 -389.10829 0.0050952323 0.0040710052 0.0093355472 0.0018791444 -389.10829 0 727200 -389.10829 -389.10829 0.0017006351 0.0053535282 0.003251458 -0.003503081 -389.10829 0 727300 -389.10829 -389.10829 1.356885e-06 -8.7813203e-05 -4.670755e-06 9.6554612e-05 -389.10829 0 727400 -389.10829 -389.10829 -3.5419286e-07 -3.4498794e-07 -2.6485733e-07 -4.527333e-07 -389.10829 0 727500 -389.10829 -389.10829 -1.8756453e-08 -1.4967876e-08 -2.191394e-08 -1.9387542e-08 -389.10829 0 727526 -389.10829 -389.10829 8.9071125e-10 -1.121292e-08 1.9202045e-10 1.3693034e-08 -389.10829 0 Loop time of 0.858054 on 1 procs for 935 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.108193208 -389.108294652 -389.108294652 Force two-norm initial, final = 0.152772 2.33236e-11 Force max component initial, final = 0.146509 1.62646e-11 Final line search alpha, max atom move = 1 1.62646e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70471 | 0.70471 | 0.70471 | 0.0 | 82.13 Neigh | 0.013968 | 0.013968 | 0.013968 | 0.0 | 1.63 Comm | 0.025085 | 0.025085 | 0.025085 | 0.0 | 2.92 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.12 Other | | 0.113 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 34 Dangerous builds = 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 : 727526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727526 -389.1194 -389.1194 -11.25057 -57.426341 -27.643307 51.317938 -389.1194 0 727600 -389.11952 -389.11952 -0.024270732 -0.17117204 -0.29877537 0.39713522 -389.11952 0 727700 -389.11952 -389.11952 0.094290086 0.079240361 0.11595346 0.087676432 -389.11952 0 727800 -389.11952 -389.11952 0.0017700711 0.0018642047 0.0020845804 0.0013614282 -389.11952 0 727900 -389.11952 -389.11952 8.211561e-06 2.4703773e-05 -1.110723e-05 1.103814e-05 -389.11952 0 728000 -389.11952 -389.11952 -2.669062e-06 -3.1919632e-06 -1.8671003e-06 -2.9481226e-06 -389.11952 0 728100 -389.11952 -389.11952 -1.9765017e-09 7.1189176e-10 -6.0954745e-09 -5.459224e-10 -389.11952 0 728200 -389.11952 -389.11952 1.2405444e-09 1.6553144e-09 3.0576491e-09 -9.9133041e-10 -389.11952 0 728256 -389.11952 -389.11952 1.3883737e-10 2.0953153e-10 -3.7864762e-10 5.8562819e-10 -389.11952 0 Loop time of 0.742424 on 1 procs for 730 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119397156 -389.119521556 -389.119521556 Force two-norm initial, final = 0.106365 1.37676e-12 Force max component initial, final = 0.0682233 6.95647e-13 Final line search alpha, max atom move = 1 6.95647e-13 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63843 | 0.63843 | 0.63843 | 0.0 | 85.99 Neigh | 0.014242 | 0.014242 | 0.014242 | 0.0 | 1.92 Comm | 0.017181 | 0.017181 | 0.017181 | 0.0 | 2.31 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.10 Other | | 0.07172 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 728256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728256 -389.14144 -389.14144 -18.433312 -46.7285 -20.78808 12.216643 -389.14144 0 728300 -389.14166 -389.14166 1.3487332 1.1268463 1.1116172 1.8077359 -389.14166 0 728400 -389.14166 -389.14166 0.028721181 0.088405756 -0.060927826 0.058685614 -389.14166 0 728500 -389.14166 -389.14166 0.0550946 0.045588013 0.058606836 0.061088952 -389.14166 0 728600 -389.14166 -389.14166 0.0032845181 0.0041396465 -0.0067931782 0.012507086 -389.14166 0 728700 -389.14166 -389.14166 1.194762e-05 1.0173194e-05 8.5248215e-06 1.7144845e-05 -389.14166 0 728739 -389.14166 -389.14166 -1.3384371e-07 4.2182716e-06 1.5636749e-06 -6.1834777e-06 -389.14166 0 Loop time of 0.4064 on 1 procs for 483 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141443095 -389.141658398 -389.141658398 Force two-norm initial, final = 0.0864945 9.25031e-09 Force max component initial, final = 0.0555136 7.34531e-09 Final line search alpha, max atom move = 1 7.34531e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32962 | 0.32962 | 0.32962 | 0.0 | 81.11 Neigh | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.44 Comm | 0.026251 | 0.026251 | 0.026251 | 0.0 | 6.46 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.11 Other | | 0.04819 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728739 -389.17318 -389.17318 -7.6547134 4.6254268 -22.056483 -5.5330839 -389.17318 0 728800 -389.17347 -389.17347 -0.0013742618 -0.0092085293 0.005726469 -0.00064072521 -389.17347 0 728900 -389.17347 -389.17347 3.6378125e-05 0.0001586654 8.780887e-05 -0.00013733989 -389.17347 0 729000 -389.17347 -389.17347 5.1354234e-05 4.6137299e-05 6.4365486e-05 4.3559917e-05 -389.17347 0 729100 -389.17347 -389.17347 -1.3715816e-08 2.1606568e-07 -2.3098242e-07 -2.6230706e-08 -389.17347 0 729200 -389.17347 -389.17347 -3.0536838e-09 -5.1419663e-09 -2.066478e-09 -1.9526069e-09 -389.17347 0 729298 -389.17347 -389.17347 8.4716932e-09 5.7503559e-09 1.0926949e-08 8.7377745e-09 -389.17347 0 Loop time of 0.578681 on 1 procs for 559 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173184201 -389.173466934 -389.173466934 Force two-norm initial, final = 0.0735076 1.98079e-11 Force max component initial, final = 0.0262025 1.29809e-11 Final line search alpha, max atom move = 1 1.29809e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52221 | 0.52221 | 0.52221 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012545 | 0.012545 | 0.012545 | 0.0 | 2.17 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.10 Other | | 0.04322 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729298 -389.21291 -389.21291 -13.059773 31.567237 -26.508601 -44.237955 -389.21291 0 729300 -389.21294 -389.21294 -46.077193 -119.69931 -26.943154 8.4108828 -389.21294 0 729400 -389.21329 -389.21329 -0.30947284 -0.40552183 -0.26966634 -0.25323036 -389.21329 0 729500 -389.21329 -389.21329 -0.14841929 -0.19136292 -0.11584657 -0.13804837 -389.21329 0 729600 -389.21329 -389.21329 -0.00055594568 -0.00051075961 -0.00029991943 -0.000857158 -389.21329 0 729700 -389.21329 -389.21329 -3.5770854e-05 -6.9009796e-05 -1.8361927e-05 -1.994084e-05 -389.21329 0 729800 -389.21329 -389.21329 -5.7721115e-08 -5.1330535e-08 -6.3260214e-08 -5.8572596e-08 -389.21329 0 729829 -389.21329 -389.21329 1.8408661e-08 2.3267956e-08 1.2211432e-09 3.0736884e-08 -389.21329 0 Loop time of 0.525355 on 1 procs for 531 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.21291412 -389.213294111 -389.213294111 Force two-norm initial, final = 0.104573 4.61088e-11 Force max component initial, final = 0.0525527 3.65142e-11 Final line search alpha, max atom move = 1 3.65142e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40398 | 0.40398 | 0.40398 | 0.0 | 76.90 Neigh | 0.011138 | 0.011138 | 0.011138 | 0.0 | 2.12 Comm | 0.046066 | 0.046066 | 0.046066 | 0.0 | 8.77 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.11 Other | | 0.06348 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 26 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 : 729829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729829 -389.25702 -389.25702 -46.901918 23.757132 -25.029743 -139.43314 -389.25702 0 729900 -389.25767 -389.25767 -5.3193047 -9.9054782 -7.9368851 1.8844493 -389.25767 0 730000 -389.25767 -389.25767 -0.25535414 -0.17831575 -0.34977971 -0.23796696 -389.25767 0 730100 -389.25767 -389.25767 -0.021380502 -0.017802869 -0.029637601 -0.016701036 -389.25767 0 730200 -389.25767 -389.25767 -0.00080410521 -0.00066079229 -0.00083463532 -0.00091688801 -389.25767 0 730300 -389.25767 -389.25767 3.4844049e-08 2.1967793e-08 2.9580163e-07 -2.1323727e-07 -389.25767 0 730400 -389.25767 -389.25767 -2.868872e-08 -2.1178189e-08 -3.2391984e-08 -3.2495985e-08 -389.25767 0 730465 -389.25767 -389.25767 -7.4587207e-11 8.2229457e-10 -6.5379899e-10 -3.922572e-10 -389.25767 0 Loop time of 0.661647 on 1 procs for 636 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257022296 -389.257673614 -389.257673614 Force two-norm initial, final = 0.192431 2.6818e-12 Force max component initial, final = 0.165635 9.76674e-13 Final line search alpha, max atom move = 1 9.76674e-13 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55613 | 0.55613 | 0.55613 | 0.0 | 84.05 Neigh | 0.010506 | 0.010506 | 0.010506 | 0.0 | 1.59 Comm | 0.015349 | 0.015349 | 0.015349 | 0.0 | 2.32 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.10 Other | | 0.0789 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 730465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730465 -389.29997 -389.29997 -84.985104 -11.51857 -26.076747 -217.35999 -389.29997 0 730500 -389.30089 -389.30089 -0.016704986 -0.40515398 4.5733211 -4.218282 -389.30089 0 730600 -389.30092 -389.30092 1.9191947 1.3707109 1.3694878 3.0173855 -389.30092 0 730700 -389.30093 -389.30093 1.5133863 0.76570562 1.3234772 2.4509761 -389.30093 0 730800 -389.30093 -389.30093 0.91005032 1.0699254 0.54739526 1.1128303 -389.30093 0 730900 -389.30093 -389.30093 0.48621292 0.43585933 0.48385739 0.53892203 -389.30093 0 731000 -389.30093 -389.30093 0.0093952072 0.030381554 0.0053617997 -0.0075577321 -389.30093 0 731100 -389.30093 -389.30093 -0.00016561014 0.00045185699 0.00011187005 -0.0010605575 -389.30093 0 731200 -389.30093 -389.30093 0.00036280696 0.0004374257 0.00026580204 0.00038519315 -389.30093 0 731300 -389.30093 -389.30093 -2.1906413e-09 9.450537e-10 -2.1437246e-08 1.3920268e-08 -389.30093 0 731332 -389.30093 -389.30093 -2.9658722e-10 -2.2897689e-09 1.9469039e-09 -5.4689665e-10 -389.30093 0 Loop time of 0.879741 on 1 procs for 867 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299969361 -389.300928151 -389.300928151 Force two-norm initial, final = 0.278422 4.79274e-12 Force max component initial, final = 0.258182 2.71922e-12 Final line search alpha, max atom move = 1 2.71922e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70796 | 0.70796 | 0.70796 | 0.0 | 80.47 Neigh | 0.016918 | 0.016918 | 0.016918 | 0.0 | 1.92 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 2.39 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.10 Other | | 0.1328 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 48 Dangerous builds = 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 : 731332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731332 -389.33541 -389.33541 -127.42642 -73.276064 -23.575988 -285.4272 -389.33541 0 731400 -389.33664 -389.33664 3.4820381 3.8031392 4.0287913 2.6141838 -389.33664 0 731500 -389.33666 -389.33666 1.7029959 1.2779993 1.5660178 2.2649707 -389.33666 0 731600 -389.33667 -389.33667 0.88098585 1.4221222 1.396306 -0.17547073 -389.33667 0 731700 -389.33667 -389.33667 0.19046478 0.090230769 0.38270981 0.09845375 -389.33667 0 731800 -389.33667 -389.33667 0.063280376 0.065482919 0.091701241 0.032656966 -389.33667 0 731900 -389.33667 -389.33667 0.00085022864 0.00083549627 0.00080747139 0.00090771827 -389.33667 0 732000 -389.33667 -389.33667 -6.4580513e-06 -5.9113246e-05 -3.463982e-05 7.4378913e-05 -389.33667 0 732040 -389.33667 -389.33667 -2.0185188e-07 -8.7103307e-06 1.4985881e-05 -6.8811057e-06 -389.33667 0 Loop time of 0.546733 on 1 procs for 708 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 = -389.335406839 -389.336667709 -389.336667709 Force two-norm initial, final = 0.365524 2.24545e-08 Force max component initial, final = 0.338981 1.7792e-08 Final line search alpha, max atom move = 1 1.7792e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43149 | 0.43149 | 0.43149 | 0.0 | 78.92 Neigh | 0.018749 | 0.018749 | 0.018749 | 0.0 | 3.43 Comm | 0.02944 | 0.02944 | 0.02944 | 0.0 | 5.38 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.13 Other | | 0.06624 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732040 -389.35792 -389.35792 -150.82623 -105.97586 -18.995224 -327.50761 -389.35792 0 732100 -389.35931 -389.35931 5.8945983 14.681879 5.9568104 -2.9548944 -389.35931 0 732200 -389.35934 -389.35934 2.1739861 0.39758586 0.99152219 5.1328503 -389.35934 0 732300 -389.35934 -389.35934 2.3361736 1.5172573 6.2733313 -0.78206797 -389.35934 0 732400 -389.35935 -389.35935 -0.54142466 -8.1658344 -0.36364753 6.905208 -389.35935 0 732500 -389.35935 -389.35935 -0.13282137 -0.13365972 -0.088600296 -0.17620409 -389.35935 0 732600 -389.35935 -389.35935 -0.15530802 0.032793482 -0.22494906 -0.2737685 -389.35935 0 732700 -389.35935 -389.35935 -0.018347103 0.045913778 -0.059715426 -0.04123966 -389.35935 0 732800 -389.35935 -389.35935 0.0025599529 0.002404681 0.0019447721 0.0033304055 -389.35935 0 732900 -389.35935 -389.35935 1.9429799e-06 -1.5921352e-05 -5.2232151e-06 2.6973507e-05 -389.35935 0 733000 -389.35935 -389.35935 2.4335923e-08 2.8671385e-08 2.8641018e-08 1.5695365e-08 -389.35935 0 733018 -389.35935 -389.35935 -9.9492869e-10 2.2340656e-09 2.5336529e-09 -7.7525046e-09 -389.35935 0 Loop time of 1.01785 on 1 procs for 978 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 = -389.357921473 -389.359349641 -389.359349641 Force two-norm initial, final = 0.419241 1.24473e-11 Force max component initial, final = 0.388867 9.20645e-12 Final line search alpha, max atom move = 1 9.20645e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82517 | 0.82517 | 0.82517 | 0.0 | 81.07 Neigh | 0.049245 | 0.049245 | 0.049245 | 0.0 | 4.84 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 2.31 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.10 Other | | 0.1187 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733018 -389.36391 -389.36391 -115.17982 -96.189311 -4.2456919 -245.10445 -389.36391 0 733100 -389.36448 -389.36448 4.8604977 6.9007356 5.8438029 1.8369546 -389.36448 0 733200 -389.3645 -389.3645 -0.39052446 -0.55187686 -0.51316103 -0.10653548 -389.3645 0 733300 -389.3645 -389.3645 -0.00012404912 -0.00056638616 -0.00035910157 0.00055334037 -389.3645 0 733399 -389.3645 -389.3645 6.5653036e-05 5.8762137e-05 5.7542821e-05 8.065415e-05 -389.3645 0 Loop time of 0.586681 on 1 procs for 381 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363913439 -389.364496769 -389.364496769 Force two-norm initial, final = 0.316631 1.48459e-07 Force max component initial, final = 0.290937 9.57463e-08 Final line search alpha, max atom move = 1 9.57463e-08 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42609 | 0.42609 | 0.42609 | 0.0 | 72.63 Neigh | 0.039412 | 0.039412 | 0.039412 | 0.0 | 6.72 Comm | 0.011033 | 0.011033 | 0.011033 | 0.0 | 1.88 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.06 Other | | 0.1097 | | | 18.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733399 -389.34389 -389.34389 23.106601 -36.477864 30.09696 75.700707 -389.34389 0 733400 -389.3439 -389.3439 -58.172612 -57.76933 -57.157955 -59.590552 -389.3439 0 733500 -389.34427 -389.34427 0.017191036 0.12698262 0.13538779 -0.2107973 -389.34427 0 733600 -389.34427 -389.34427 0.1755624 0.1868824 0.098820517 0.24098428 -389.34427 0 733700 -389.34427 -389.34427 -0.013821644 0.040278395 -0.022422075 -0.05932125 -389.34427 0 733800 -389.34427 -389.34427 -0.00021960648 0.001941686 -0.0048211158 0.0022206104 -389.34427 0 733900 -389.34427 -389.34427 2.2298156e-07 2.402668e-07 2.235863e-07 2.0509157e-07 -389.34427 0 734000 -389.34427 -389.34427 5.0403292e-09 2.4525976e-08 -4.1751081e-09 -5.22988e-09 -389.34427 0 734033 -389.34427 -389.34427 -8.5350492e-09 -1.0172583e-08 -6.5501061e-09 -8.8824579e-09 -389.34427 0 Loop time of 0.522263 on 1 procs for 634 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343888878 -389.344268871 -389.344268871 Force two-norm initial, final = 0.128798 1.79247e-11 Force max component initial, final = 0.089837 1.20742e-11 Final line search alpha, max atom move = 1 1.20742e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43142 | 0.43142 | 0.43142 | 0.0 | 82.61 Neigh | 0.031354 | 0.031354 | 0.031354 | 0.0 | 6.00 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 2.72 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.11 Other | | 0.04459 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 46 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734033 -389.29335 -389.29335 125.57858 11.328193 58.949222 306.45833 -389.29335 0 734100 -389.29531 -389.29531 4.072531 9.2429227 -4.1916008 7.1662711 -389.29531 0 734200 -389.29533 -389.29533 3.2159827 1.9357647 1.896258 5.8159254 -389.29533 0 734300 -389.29534 -389.29534 3.2406198 -0.97395121 7.0987659 3.5970448 -389.29534 0 734400 -389.29536 -389.29536 -0.2825222 -0.41468258 -0.074543119 -0.35834091 -389.29536 0 734500 -389.29536 -389.29536 -0.0071096785 -0.010259353 -0.0073472324 -0.0037224503 -389.29536 0 734600 -389.29536 -389.29536 0.0088659643 0.0076253321 0.0095614192 0.0094111414 -389.29536 0 734700 -389.29536 -389.29536 6.7126719e-06 4.30434e-05 1.9063954e-05 -4.1969338e-05 -389.29536 0 734712 -389.29536 -389.29536 0.000194754 0.00044354091 0.00021434887 -7.3627783e-05 -389.29536 0 Loop time of 0.847208 on 1 procs for 679 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293351784 -389.29536346 -389.29536346 Force two-norm initial, final = 0.404802 5.92391e-07 Force max component initial, final = 0.363703 5.26602e-07 Final line search alpha, max atom move = 1 5.26602e-07 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60172 | 0.60172 | 0.60172 | 0.0 | 71.02 Neigh | 0.044275 | 0.044275 | 0.044275 | 0.0 | 5.23 Comm | 0.033322 | 0.033322 | 0.033322 | 0.0 | 3.93 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.08 Other | | 0.1671 | | | 19.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734712 -389.21562 -389.21562 209.71387 86.204555 78.319477 464.61757 -389.21562 0 734800 -389.21959 -389.21959 1.9184806 2.25408 1.7671183 1.7342434 -389.21959 0 734900 -389.21961 -389.21961 -1.178393 -2.4565939 -0.015417607 -1.0631676 -389.21961 0 735000 -389.21961 -389.21961 -0.43239372 -0.72336763 -0.25801931 -0.31579423 -389.21961 0 735100 -389.21961 -389.21961 0.19213102 0.047962998 -0.51371944 1.0421495 -389.21961 0 735200 -389.21961 -389.21961 0.1335849 -0.01909246 0.15380041 0.26604676 -389.21961 0 735300 -389.21961 -389.21961 0.38919184 0.3507821 0.54016054 0.27663288 -389.21961 0 735400 -389.21961 -389.21961 0.0075334055 -0.034883852 0.10393241 -0.046448344 -389.21961 0 735500 -389.21961 -389.21961 0.0023644729 -0.00075515136 0.0034307502 0.0044178198 -389.21961 0 735600 -389.21961 -389.21961 -1.0070509e-05 -1.5338806e-05 -1.7519293e-05 2.6465705e-06 -389.21961 0 735700 -389.21961 -389.21961 -3.9597202e-07 -2.3332432e-06 5.1938928e-06 -4.0485656e-06 -389.21961 0 735800 -389.21961 -389.21961 -1.6732602e-08 -3.3211841e-07 2.3606564e-07 4.5854967e-08 -389.21961 0 735900 -389.21961 -389.21961 5.1730817e-09 7.8798041e-09 4.7913056e-09 2.8481355e-09 -389.21961 0 735929 -389.21961 -389.21961 4.5170947e-09 5.2145603e-10 3.5027975e-11 1.29948e-08 -389.21961 0 Loop time of 0.860395 on 1 procs for 1217 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.21561887 -389.219613555 -389.219613555 Force two-norm initial, final = 0.614271 1.63526e-11 Force max component initial, final = 0.55151 1.54236e-11 Final line search alpha, max atom move = 1 1.54236e-11 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68733 | 0.68733 | 0.68733 | 0.0 | 79.89 Neigh | 0.022542 | 0.022542 | 0.022542 | 0.0 | 2.62 Comm | 0.041292 | 0.041292 | 0.041292 | 0.0 | 4.80 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Modify | 0.015809 | 0.015809 | 0.015809 | 0.0 | 1.84 Other | | 0.0932 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735929 -389.11802 -389.11802 309.25021 184.73472 96.334104 646.68181 -389.11802 0 736000 -389.12438 -389.12438 -0.1561165 -14.061676 35.439489 -21.846162 -389.12438 0 736100 -389.12447 -389.12447 0.82325052 3.6456415 0.46071402 -1.636604 -389.12447 0 736200 -389.12447 -389.12447 0.39988948 1.3842949 0.13301223 -0.31763871 -389.12447 0 736300 -389.12447 -389.12447 0.01432354 -0.010020686 0.19185062 -0.13885931 -389.12447 0 736400 -389.12447 -389.12447 -0.0069507271 -0.0041266698 -0.0075662644 -0.0091592471 -389.12447 0 736500 -389.12447 -389.12447 -0.00016212073 -0.00013216483 -0.00020916283 -0.00014503452 -389.12447 0 736600 -389.12447 -389.12447 -6.3278043e-08 -1.5708982e-07 2.9657623e-07 -3.2932054e-07 -389.12447 0 736700 -389.12447 -389.12447 2.1166746e-08 2.0276801e-08 5.2816065e-08 -9.5926277e-09 -389.12447 0 736767 -389.12447 -389.12447 -5.2659504e-10 1.7575223e-09 -3.6274312e-09 2.901237e-10 -389.12447 0 Loop time of 0.96298 on 1 procs for 838 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.118019745 -389.124470053 -389.124470053 Force two-norm initial, final = 0.857352 5.82718e-12 Force max component initial, final = 0.767861 4.30879e-12 Final line search alpha, max atom move = 1 4.30879e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81442 | 0.81442 | 0.81442 | 0.0 | 84.57 Neigh | 0.027354 | 0.027354 | 0.027354 | 0.0 | 2.84 Comm | 0.022132 | 0.022132 | 0.022132 | 0.0 | 2.30 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.020968 | 0.020968 | 0.020968 | 0.0 | 2.18 Other | | 0.07792 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736767 -389.01048 -389.01048 357.62587 222.04514 103.26647 747.566 -389.01048 0 736800 -389.01816 -389.01816 -34.964026 17.660427 -140.68596 18.133454 -389.01816 0 736900 -389.01853 -389.01853 -2.8668974 -4.4833709 -0.21427098 -3.9030502 -389.01853 0 737000 -389.01853 -389.01853 -0.59251226 -0.29058416 -1.2279285 -0.25902412 -389.01853 0 737100 -389.01853 -389.01853 -0.19497081 0.034365092 -0.31764049 -0.30163704 -389.01853 0 737200 -389.01853 -389.01853 -0.01711649 0.035908421 0.09895728 -0.18621517 -389.01853 0 737300 -389.01853 -389.01853 0.016239227 0.032065553 0.032585501 -0.015933374 -389.01853 0 737400 -389.01853 -389.01853 -0.010087867 0.021401042 -0.0078380579 -0.043826585 -389.01853 0 737475 -389.01853 -389.01853 0.034304994 0.014986863 0.0035091877 0.08441893 -389.01853 0 Loop time of 1.04165 on 1 procs for 708 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010483412 -389.018529985 -389.018529985 Force two-norm initial, final = 0.98684 0.00011256 Force max component initial, final = 0.888059 0.000100277 Final line search alpha, max atom move = 1 0.000100277 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83877 | 0.83877 | 0.83877 | 0.0 | 80.52 Neigh | 0.043953 | 0.043953 | 0.043953 | 0.0 | 4.22 Comm | 0.070864 | 0.070864 | 0.070864 | 0.0 | 6.80 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.07 Other | | 0.0872 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737475 -388.90101 -388.90101 404.47062 267.3622 138.10516 807.94449 -388.90101 0 737500 -388.90944 -388.90944 16.501154 18.968287 16.233304 14.30187 -388.90944 0 737600 -388.91025 -388.91025 10.493968 21.349594 1.5511156 8.5811956 -388.91025 0 737700 -388.91027 -388.91027 2.6992667 4.6256537 4.0451894 -0.57304308 -388.91027 0 737800 -388.91027 -388.91027 0.68908802 0.060899778 1.7912899 0.21507437 -388.91027 0 737900 -388.91027 -388.91027 0.017918866 -0.042471876 0.039260438 0.056968036 -388.91027 0 738000 -388.91027 -388.91027 -0.0026747689 -0.0021818813 -0.0036430396 -0.0021993859 -388.91027 0 738100 -388.91027 -388.91027 3.902429e-06 3.9670238e-06 4.1830449e-06 3.5572182e-06 -388.91027 0 738200 -388.91027 -388.91027 1.8675033e-08 -1.4961891e-08 3.0636417e-08 4.0350572e-08 -388.91027 0 738245 -388.91027 -388.91027 -1.6925408e-07 1.7137235e-08 -3.9020129e-07 -1.3469817e-07 -388.91027 0 Loop time of 0.60702 on 1 procs for 770 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 = -388.901010184 -388.910266578 -388.910266578 Force two-norm initial, final = 1.07571 4.92011e-10 Force max component initial, final = 0.96032 4.64081e-10 Final line search alpha, max atom move = 1 4.64081e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47611 | 0.47611 | 0.47611 | 0.0 | 78.43 Neigh | 0.057672 | 0.057672 | 0.057672 | 0.0 | 9.50 Comm | 0.018482 | 0.018482 | 0.018482 | 0.0 | 3.04 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.12 Other | | 0.05389 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738245 -388.79862 -388.79862 424.98682 295.04194 152.54736 827.37116 -388.79862 0 738300 -388.80852 -388.80852 12.506686 26.762185 11.064973 -0.30710201 -388.80852 0 738400 -388.80875 -388.80875 0.53064007 1.5928431 -1.3523094 1.3513866 -388.80875 0 738500 -388.80875 -388.80875 1.1281003 1.8359023 0.20749579 1.3409028 -388.80875 0 738600 -388.80875 -388.80875 0.021640967 0.23943796 -0.14075019 -0.033764869 -388.80875 0 738700 -388.80875 -388.80875 -0.0001054336 -0.0015531811 0.006616421 -0.0053795407 -388.80875 0 738800 -388.80875 -388.80875 -0.00016092453 -0.0001285324 -0.00020691681 -0.00014732439 -388.80875 0 738896 -388.80875 -388.80875 -2.915303e-08 8.8128559e-08 -4.8469841e-08 -1.2711781e-07 -388.80875 0 Loop time of 0.454275 on 1 procs for 651 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.798615701 -388.808753831 -388.808753831 Force two-norm initial, final = 1.10797 4.82617e-10 Force max component initial, final = 0.984078 1.51198e-10 Final line search alpha, max atom move = 1 1.51198e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35528 | 0.35528 | 0.35528 | 0.0 | 78.21 Neigh | 0.037035 | 0.037035 | 0.037035 | 0.0 | 8.15 Comm | 0.015645 | 0.015645 | 0.015645 | 0.0 | 3.44 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.13 Other | | 0.04559 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 83 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738896 -388.78 -388.78 126.79316 19.870266 91.564712 268.94451 -388.78 0 738900 -388.78036 -388.78036 -89.699296 -248.64622 -235.67688 215.22521 -388.78036 0 739000 -388.781 -388.781 -0.06863102 -1.1962523 -0.83224236 1.8226016 -388.781 0 739100 -388.78101 -388.78101 -0.21826345 -0.01980655 -0.19398258 -0.44100121 -388.78101 0 739200 -388.78101 -388.78101 0.0020733352 -0.010098508 -0.00013898425 0.016457498 -388.78101 0 739300 -388.78101 -388.78101 3.3315e-07 -7.706587e-06 8.0083449e-06 6.9769209e-07 -388.78101 0 739400 -388.78101 -388.78101 -1.3171279e-09 -4.2721895e-09 -1.0832035e-09 1.4040094e-09 -388.78101 0 739459 -388.78101 -388.78101 1.0297502e-08 8.5363599e-09 8.7733133e-09 1.3582831e-08 -388.78101 0 Loop time of 0.508826 on 1 procs for 563 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 = -388.779996934 -388.781005104 -388.781005104 Force two-norm initial, final = 0.349915 2.56437e-11 Force max component initial, final = 0.320138 1.61676e-11 Final line search alpha, max atom move = 1 1.61676e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42833 | 0.42833 | 0.42833 | 0.0 | 84.18 Neigh | 0.01104 | 0.01104 | 0.01104 | 0.0 | 2.17 Comm | 0.012816 | 0.012816 | 0.012816 | 0.0 | 2.52 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.10 Other | | 0.05601 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 35 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 : 739459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739459 -388.68446 -388.68446 429.25309 337.83069 163.73377 786.19482 -388.68446 0 739500 -388.69435 -388.69435 21.422097 -65.523227 97.231573 32.557945 -388.69435 0 739600 -388.69484 -388.69484 -0.29759833 -1.3417825 -0.45450323 0.90349068 -388.69484 0 739700 -388.69484 -388.69484 -1.7711733 -1.7664288 -1.1205617 -2.4265295 -388.69484 0 739800 -388.69484 -388.69484 -1.9797323 -1.3256813 -1.6747029 -2.9388126 -388.69484 0 739900 -388.69484 -388.69484 -0.01301225 0.0051486307 -0.056488003 0.012302622 -388.69484 0 740000 -388.69484 -388.69484 -0.0027086752 -0.0028394949 -0.002648314 -0.0026382166 -388.69484 0 740067 -388.69484 -388.69484 0.00010972541 0.00012692617 9.4038279e-05 0.00010821178 -388.69484 0 Loop time of 0.589958 on 1 procs for 608 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.684463757 -388.694839948 -388.694839948 Force two-norm initial, final = 1.08037 2.33442e-07 Force max component initial, final = 0.936094 1.51249e-07 Final line search alpha, max atom move = 1 1.51249e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48321 | 0.48321 | 0.48321 | 0.0 | 81.91 Neigh | 0.019832 | 0.019832 | 0.019832 | 0.0 | 3.36 Comm | 0.013719 | 0.013719 | 0.013719 | 0.0 | 2.33 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.09 Other | | 0.07256 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740067 -388.61597 -388.61597 376.99747 320.60087 121.25127 689.14026 -388.61597 0 740100 -388.62448 -388.62448 24.113773 23.514837 -9.2356354 58.062117 -388.62448 0 740200 -388.62588 -388.62588 2.9356502 2.967718 2.9778259 2.8614066 -388.62588 0 740300 -388.6259 -388.6259 -0.32817922 0.083867301 -0.56382852 -0.50457646 -388.6259 0 740400 -388.6259 -388.6259 -0.62355423 -0.35650357 -0.82789673 -0.68626239 -388.6259 0 740500 -388.6259 -388.6259 -0.064326836 0.093186253 -0.13669076 -0.149476 -388.6259 0 740600 -388.6259 -388.6259 -0.024881525 -0.026050546 -0.10201234 0.053418308 -388.6259 0 740700 -388.6259 -388.6259 -0.074605188 0.033964166 0.00077380833 -0.25855354 -388.6259 0 740800 -388.6259 -388.6259 0.0025566281 -0.004564855 0.0022481289 0.0099866105 -388.6259 0 740900 -388.6259 -388.6259 1.5615395e-05 -0.00047526989 0.0017018145 -0.0011796984 -388.6259 0 741000 -388.6259 -388.6259 1.8278041e-06 2.13769e-06 1.8166069e-06 1.5291154e-06 -388.6259 0 741100 -388.6259 -388.6259 -1.8760709e-07 -2.2481451e-07 -1.4218417e-07 -1.9582259e-07 -388.6259 0 741120 -388.6259 -388.6259 -2.9150119e-08 -3.5778009e-08 -2.6874118e-08 -2.4798231e-08 -388.6259 0 Loop time of 0.778302 on 1 procs for 1053 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615973793 -388.625899645 -388.625899645 Force two-norm initial, final = 0.952893 8.26703e-11 Force max component initial, final = 0.821244 4.26749e-11 Final line search alpha, max atom move = 1 4.26749e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64749 | 0.64749 | 0.64749 | 0.0 | 83.19 Neigh | 0.028958 | 0.028958 | 0.028958 | 0.0 | 3.72 Comm | 0.023304 | 0.023304 | 0.023304 | 0.0 | 2.99 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.12 Other | | 0.07746 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741120 -388.56901 -388.56901 348.65429 360.19343 87.248946 598.5205 -388.56901 0 741200 -388.58293 -388.58293 1.1608938 1.6382672 1.0641823 0.78023185 -388.58293 0 741300 -388.58312 -388.58312 1.2841435 1.3168227 2.8568755 -0.32126792 -388.58312 0 741400 -388.58313 -388.58313 1.4093986 -0.82961449 1.6598798 3.3979307 -388.58313 0 741500 -388.58313 -388.58313 -0.32421389 0.2033921 2.0438597 -3.2198935 -388.58313 0 741600 -388.58313 -388.58313 -0.044061609 0.047357765 -0.24750395 0.067961361 -388.58313 0 741700 -388.58313 -388.58313 -0.0079326033 -0.0081487142 -0.008571058 -0.0070780377 -388.58313 0 741800 -388.58313 -388.58313 8.4445724e-05 -2.4498561e-05 -1.6143483e-05 0.00029397922 -388.58313 0 741828 -388.58313 -388.58313 8.5037476e-06 9.0344644e-06 8.4682469e-06 8.0085313e-06 -388.58313 0 Loop time of 0.47434 on 1 procs for 708 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.569009247 -388.583133589 -388.583133589 Force two-norm initial, final = 0.867797 5.14933e-08 Force max component initial, final = 0.713937 1.40554e-08 Final line search alpha, max atom move = 0.5 7.02769e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37676 | 0.37676 | 0.37676 | 0.0 | 79.43 Neigh | 0.032706 | 0.032706 | 0.032706 | 0.0 | 6.90 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 3.55 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.13 Other | | 0.04731 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741828 -388.56082 -388.56082 327.84366 392.59025 74.186774 516.75395 -388.56082 0 741900 -388.57301 -388.57301 7.535745 4.2007998 11.521617 6.8848176 -388.57301 0 742000 -388.57354 -388.57354 -1.6321046 -6.9707416 1.594922 0.47950576 -388.57354 0 742100 -388.57355 -388.57355 -1.8075977 -3.057043 -1.0451778 -1.3205722 -388.57355 0 742200 -388.57355 -388.57355 2.335289 2.6613559 2.3221919 2.0223192 -388.57355 0 742300 -388.57355 -388.57355 -0.024373891 -0.15102192 0.074710823 0.0031894201 -388.57355 0 742302 -388.57355 -388.57355 -0.028558303 -0.012726695 -0.041970047 -0.030978168 -388.57355 0 Loop time of 0.336265 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.560823362 -388.573550526 -388.573550526 Force two-norm initial, final = 0.79791 9.33688e-05 Force max component initial, final = 0.617442 5.02512e-05 Final line search alpha, max atom move = 1 5.02512e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26543 | 0.26543 | 0.26543 | 0.0 | 78.94 Neigh | 0.023798 | 0.023798 | 0.023798 | 0.0 | 7.08 Comm | 0.012122 | 0.012122 | 0.012122 | 0.0 | 3.60 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.13 Other | | 0.03439 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 62 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 : 742302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742302 -388.57537 -388.57537 269.12574 318.64283 79.681162 409.05322 -388.57537 0 742400 -388.58054 -388.58054 30.561027 -12.042608 73.742419 29.983271 -388.58054 0 742500 -388.58075 -388.58075 2.7997783 5.5890456 1.8967454 0.91354377 -388.58075 0 742600 -388.58077 -388.58077 2.4136951 4.3947049 0.13949465 2.7068857 -388.58077 0 742700 -388.58079 -388.58079 -2.3984138 -4.4311322 -2.0748599 -0.68924917 -388.58079 0 742800 -388.58079 -388.58079 -0.51776412 -1.3196495 -1.8241973 1.5905545 -388.58079 0 742900 -388.58079 -388.58079 -1.1192286 -1.976944 -0.67929693 -0.70144504 -388.58079 0 743000 -388.58079 -388.58079 -0.84904302 -1.6071767 -0.76338427 -0.17656809 -388.58079 0 743100 -388.58079 -388.58079 -0.007760947 -0.032064587 -0.014001332 0.022783077 -388.58079 0 743200 -388.58079 -388.58079 5.9826403e-05 -0.0062474289 -0.00089422577 0.0073211339 -388.58079 0 743300 -388.58079 -388.58079 0.0034037494 -0.011909932 0.0044871216 0.017634059 -388.58079 0 743400 -388.58079 -388.58079 -0.00053867843 0.0038646509 0.002202072 -0.0076827582 -388.58079 0 743500 -388.58079 -388.58079 -2.1005953e-05 -2.0144412e-05 -2.1128318e-05 -2.1745129e-05 -388.58079 0 743541 -388.58079 -388.58079 -9.7197698e-09 8.9614367e-07 -5.5705751e-07 -3.6824547e-07 -388.58079 0 Loop time of 0.912774 on 1 procs for 1239 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575371823 -388.580792624 -388.580792624 Force two-norm initial, final = 0.638668 1.34309e-09 Force max component initial, final = 0.489577 1.07346e-09 Final line search alpha, max atom move = 1 1.07346e-09 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75489 | 0.75489 | 0.75489 | 0.0 | 82.70 Neigh | 0.043634 | 0.043634 | 0.043634 | 0.0 | 4.78 Comm | 0.028732 | 0.028732 | 0.028732 | 0.0 | 3.15 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.12 Other | | 0.08418 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743541 -388.58903 -388.58903 147.26176 164.56026 51.728237 225.49679 -388.58903 0 743600 -388.59019 -388.59019 7.3232345 -13.720099 13.066883 22.622919 -388.59019 0 743700 -388.59031 -388.59031 6.7114378 11.542503 10.777725 -2.1859143 -388.59031 0 743800 -388.59034 -388.59034 6.5084117 8.0485615 -0.77526717 12.251941 -388.59034 0 743900 -388.5904 -388.5904 -0.11764939 2.0576854 -2.2520291 -0.15860447 -388.5904 0 744000 -388.59042 -388.59042 -0.17549778 -0.18240501 -0.22804795 -0.11604038 -388.59042 0 744100 -388.59042 -388.59042 -0.023568158 0.011612787 -0.037058342 -0.045258918 -388.59042 0 744200 -388.59042 -388.59042 -0.00066420459 -0.00062772886 -0.00056217577 -0.00080270914 -388.59042 0 744237 -388.59042 -388.59042 0.00014527543 0.0011677379 -0.00014619361 -0.00058571798 -388.59042 0 Loop time of 0.883677 on 1 procs for 696 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.58903296 -388.590415528 -388.590415528 Force two-norm initial, final = 0.345761 1.64086e-06 Force max component initial, final = 0.270177 1.39969e-06 Final line search alpha, max atom move = 1 1.39969e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64578 | 0.64578 | 0.64578 | 0.0 | 73.08 Neigh | 0.13824 | 0.13824 | 0.13824 | 0.0 | 15.64 Comm | 0.023229 | 0.023229 | 0.023229 | 0.0 | 2.63 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.08 Other | | 0.07554 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 218 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744237 -388.59416 -388.59416 31.044426 47.396723 17.147106 28.589449 -388.59416 0 744300 -388.5942 -388.5942 -0.69261794 3.8574092 0.33416961 -6.2694326 -388.5942 0 744400 -388.59421 -388.59421 -0.48624905 -1.6220551 0.40468305 -0.24137508 -388.59421 0 744500 -388.59421 -388.59421 0.78594977 0.45141217 0.87083621 1.0356009 -388.59421 0 744600 -388.59421 -388.59421 -0.0020016245 -0.067480643 -0.099998627 0.1614744 -388.59421 0 744700 -388.59421 -388.59421 -0.00094820741 -0.0010835124 -0.00042371249 -0.0013373974 -388.59421 0 744800 -388.59421 -388.59421 5.9943128e-06 4.9465161e-06 1.1819738e-05 1.2166842e-06 -388.59421 0 744900 -388.59421 -388.59421 1.1353594e-07 -2.4954094e-07 -1.8058698e-06 2.3960185e-06 -388.59421 0 745000 -388.59421 -388.59421 -2.5921826e-09 2.1574286e-08 -2.8873693e-08 -4.7714064e-10 -388.59421 0 745100 -388.59421 -388.59421 1.2377724e-08 1.7018736e-08 6.7555122e-09 1.3358925e-08 -388.59421 0 745120 -388.59421 -388.59421 2.8721686e-09 2.1295855e-09 4.1693982e-09 2.317522e-09 -388.59421 0 Loop time of 0.773221 on 1 procs for 883 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.594155619 -388.594208421 -388.594208421 Force two-norm initial, final = 0.0713051 6.93995e-12 Force max component initial, final = 0.0568171 4.99856e-12 Final line search alpha, max atom move = 1 4.99856e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64126 | 0.64126 | 0.64126 | 0.0 | 82.93 Neigh | 0.0042202 | 0.0042202 | 0.0042202 | 0.0 | 0.55 Comm | 0.033459 | 0.033459 | 0.033459 | 0.0 | 4.33 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.13 Other | | 0.09309 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 745120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745120 -388.59063 -388.59063 -59.856779 -51.798531 -21.052143 -106.71966 -388.59063 0 745200 -388.59084 -388.59084 7.904872 6.6327774 11.544454 5.5373844 -388.59084 0 745300 -388.59085 -388.59085 -1.5935234 -0.78045854 -6.0841199 2.0840083 -388.59085 0 745400 -388.59085 -388.59085 -0.16069994 -0.1603806 -0.15646485 -0.16525438 -388.59085 0 745500 -388.59085 -388.59085 -3.9734663e-05 0.0039321442 -0.0041628992 0.00011155101 -388.59085 0 745600 -388.59085 -388.59085 -5.1654225e-05 -4.8711089e-05 -5.5236417e-05 -5.1015168e-05 -388.59085 0 745700 -388.59085 -388.59085 -3.1245473e-08 -1.2153483e-08 -1.6269493e-07 8.1111989e-08 -388.59085 0 745707 -388.59085 -388.59085 4.5816998e-07 7.7267323e-07 1.3154796e-07 4.7028873e-07 -388.59085 0 Loop time of 0.580926 on 1 procs for 587 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 = -388.590634342 -388.590851289 -388.590851289 Force two-norm initial, final = 0.146305 1.10069e-09 Force max component initial, final = 0.127943 9.26171e-10 Final line search alpha, max atom move = 1 9.26171e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49746 | 0.49746 | 0.49746 | 0.0 | 85.63 Neigh | 0.012177 | 0.012177 | 0.012177 | 0.0 | 2.10 Comm | 0.016285 | 0.016285 | 0.016285 | 0.0 | 2.80 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.11 Other | | 0.05423 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 745707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745707 -388.58078 -388.58078 -149.40922 -154.50258 -57.72388 -236.00121 -388.58078 0 745800 -388.58215 -388.58215 3.7898858 5.0290199 2.4771736 3.863464 -388.58215 0 745900 -388.58217 -388.58217 0.66247904 1.5772117 1.0337414 -0.62351598 -388.58217 0 746000 -388.58217 -388.58217 0.36282954 0.26281713 0.29670733 0.52896415 -388.58217 0 746100 -388.58217 -388.58217 0.018018508 0.17108868 0.019551307 -0.13658446 -388.58217 0 746200 -388.58217 -388.58217 0.00404103 0.0034119186 0.0031280975 0.0055830738 -388.58217 0 746213 -388.58217 -388.58217 -0.0021265215 0.0021333803 -0.0027532981 -0.0057596468 -388.58217 0 Loop time of 0.469067 on 1 procs for 506 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.580784968 -388.582173667 -388.582173667 Force two-norm initial, final = 0.350367 1.40426e-05 Force max component initial, final = 0.282879 6.90333e-06 Final line search alpha, max atom move = 1 6.90333e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34934 | 0.34934 | 0.34934 | 0.0 | 74.48 Neigh | 0.036212 | 0.036212 | 0.036212 | 0.0 | 7.72 Comm | 0.032652 | 0.032652 | 0.032652 | 0.0 | 6.96 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.07 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.13 Other | | 0.04991 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746213 -388.57122 -388.57122 -262.94498 -306.91136 -96.953996 -384.96958 -388.57122 0 746300 -388.57531 -388.57531 9.0910397 -1.3078968 20.127902 8.4531133 -388.57531 0 746400 -388.57543 -388.57543 3.4774673 -3.5060468 5.9183281 8.0201207 -388.57543 0 746500 -388.57552 -388.57552 5.8349471 -0.9996113 12.974923 5.5295298 -388.57552 0 746600 -388.57562 -388.57562 -2.4626497 -5.383544 -1.6746219 -0.32978324 -388.57562 0 746700 -388.57565 -388.57565 0.31811197 0.28340635 0.37170505 0.2992245 -388.57565 0 746800 -388.57565 -388.57565 0.018991493 0.016279221 0.023233036 0.017462221 -388.57565 0 746859 -388.57565 -388.57565 -0.00086417931 -0.0036566642 -0.0017048572 0.0027689835 -388.57565 0 Loop time of 0.77441 on 1 procs for 646 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57121685 -388.575652395 -388.575652395 Force two-norm initial, final = 0.610252 6.07438e-06 Force max component initial, final = 0.461199 4.37741e-06 Final line search alpha, max atom move = 1 4.37741e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5485 | 0.5485 | 0.5485 | 0.0 | 70.83 Neigh | 0.10823 | 0.10823 | 0.10823 | 0.0 | 13.98 Comm | 0.032709 | 0.032709 | 0.032709 | 0.0 | 4.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.10 Other | | 0.08411 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14464 Ave neighs/atom = 124.69 Neighbor list builds = 262 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746859 -388.57419 -388.57419 -346.64769 -392.7142 -115.52611 -531.70276 -388.57419 0 746900 -388.58325 -388.58325 -27.969513 -15.865652 -46.087246 -21.95564 -388.58325 0 747000 -388.58549 -388.58549 8.0921553 4.8368483 15.531088 3.9085294 -388.58549 0 747100 -388.58556 -388.58556 6.1705361 10.611723 6.0537489 1.8461367 -388.58556 0 747200 -388.58561 -388.58561 5.7175267 10.962561 6.1137762 0.07624323 -388.58561 0 747300 -388.58575 -388.58575 2.1404216 6.2739622 -3.7854536 3.9327562 -388.58575 0 747400 -388.58575 -388.58575 1.1493919 2.4186874 -0.0069774209 1.0364658 -388.58575 0 747500 -388.58576 -388.58576 0.79834164 0.98714432 0.11965913 1.2882215 -388.58576 0 747600 -388.58576 -388.58576 -0.08993622 0.46490361 -1.3286917 0.59397943 -388.58576 0 747700 -388.58576 -388.58576 -0.060006434 -0.067900274 -0.06484369 -0.047275337 -388.58576 0 747800 -388.58576 -388.58576 0.00071782581 -0.0043475733 0.0087188116 -0.002217761 -388.58576 0 747900 -388.58576 -388.58576 -4.5335664e-07 -9.6186196e-06 -1.9621918e-06 1.0220741e-05 -388.58576 0 748000 -388.58576 -388.58576 -7.1456606e-08 -1.1933821e-07 -3.3562824e-06 3.2612508e-06 -388.58576 0 748100 -388.58576 -388.58576 4.4694567e-08 4.3731832e-08 3.5940002e-08 5.4411867e-08 -388.58576 0 748147 -388.58576 -388.58576 3.9492681e-11 2.4709759e-09 9.8738623e-10 -3.3398841e-09 -388.58576 0 Loop time of 1.32874 on 1 procs for 1288 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.574185945 -388.585757022 -388.585757022 Force two-norm initial, final = 0.816801 6.41535e-12 Force max component initial, final = 0.636359 3.99806e-12 Final line search alpha, max atom move = 1 3.99806e-12 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 82.16 Neigh | 0.063886 | 0.063886 | 0.063886 | 0.0 | 4.81 Comm | 0.036412 | 0.036412 | 0.036412 | 0.0 | 2.74 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.11 Other | | 0.1351 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 132 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748147 -388.61188 -388.61188 -363.75313 -389.58202 -115.2266 -586.45077 -388.61188 0 748200 -388.62679 -388.62679 -65.932018 -72.337718 -38.330368 -87.127968 -388.62679 0 748300 -388.62856 -388.62856 3.5712707 3.0220557 2.6968957 4.9948608 -388.62856 0 748400 -388.62857 -388.62857 0.60932611 -0.033696474 0.89357275 0.96810205 -388.62857 0 748500 -388.62857 -388.62857 0.031004254 -0.019996042 0.017913935 0.09509487 -388.62857 0 748600 -388.62857 -388.62857 5.7833603e-05 4.5338321e-05 -1.4423758e-05 0.00014258625 -388.62857 0 748700 -388.62857 -388.62857 3.5535457e-07 2.8712228e-07 4.337019e-07 3.4523952e-07 -388.62857 0 748711 -388.62857 -388.62857 1.6943492e-09 5.6812154e-09 6.6400796e-09 -7.2382476e-09 -388.62857 0 Loop time of 0.479418 on 1 procs for 564 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61188088 -388.628573422 -388.628573422 Force two-norm initial, final = 0.873243 1.33753e-10 Force max component initial, final = 0.70068 2.87911e-11 Final line search alpha, max atom move = 1 2.87911e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36663 | 0.36663 | 0.36663 | 0.0 | 76.47 Neigh | 0.045067 | 0.045067 | 0.045067 | 0.0 | 9.40 Comm | 0.017534 | 0.017534 | 0.017534 | 0.0 | 3.66 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.14 Other | | 0.04939 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 109 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748711 -388.6873 -388.6873 -357.22049 -323.3146 -122.29125 -626.05563 -388.6873 0 748800 -388.69809 -388.69809 -7.311474 -0.10268744 -10.801762 -11.029972 -388.69809 0 748900 -388.6982 -388.6982 -1.2705059 -1.5279254 -0.92635734 -1.3572349 -388.6982 0 749000 -388.6982 -388.6982 -0.47836007 -0.2675248 -1.148128 -0.019427475 -388.6982 0 749100 -388.6982 -388.6982 -0.00039652362 -0.0023628938 0.00095167924 0.00022164368 -388.6982 0 749200 -388.6982 -388.6982 0.00029434668 0.00032654004 -0.00018971751 0.0007462175 -388.6982 0 749238 -388.6982 -388.6982 9.0728943e-07 -4.6910521e-06 9.1099803e-06 -1.69706e-06 -388.6982 0 Loop time of 0.468893 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.687295404 -388.698201955 -388.698201955 Force two-norm initial, final = 0.88107 2.25195e-08 Force max component initial, final = 0.746763 1.08544e-08 Final line search alpha, max atom move = 1 1.08544e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36073 | 0.36073 | 0.36073 | 0.0 | 76.93 Neigh | 0.038873 | 0.038873 | 0.038873 | 0.0 | 8.29 Comm | 0.01753 | 0.01753 | 0.01753 | 0.0 | 3.74 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.13 Other | | 0.05102 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749238 -388.77521 -388.77521 -401.73768 -319.8536 -163.14817 -722.21128 -388.77521 0 749300 -388.78565 -388.78565 15.415104 23.635899 -15.863968 38.473381 -388.78565 0 749400 -388.78622 -388.78622 0.69035842 0.15386872 0.73418519 1.1830213 -388.78622 0 749500 -388.78623 -388.78623 0.87911997 1.7860655 1.2968418 -0.44554742 -388.78623 0 749600 -388.78623 -388.78623 0.03467521 0.033809429 -0.022664061 0.092880262 -388.78623 0 749700 -388.78623 -388.78623 0.00208701 0.0020245559 0.0019250913 0.0023113827 -388.78623 0 749800 -388.78623 -388.78623 8.8981974e-05 8.2034116e-05 9.2727181e-05 9.2184624e-05 -388.78623 0 749900 -388.78623 -388.78623 7.2058287e-08 -1.4905202e-08 9.16763e-08 1.3940376e-07 -388.78623 0 749939 -388.78623 -388.78623 -4.2801211e-09 -1.1868965e-08 1.1058566e-08 -1.2029964e-08 -388.78623 0 Loop time of 0.965073 on 1 procs for 701 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.775210413 -388.786232867 -388.786232867 Force two-norm initial, final = 0.995984 2.46616e-11 Force max component initial, final = 0.860606 1.43356e-11 Final line search alpha, max atom move = 1 1.43356e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71085 | 0.71085 | 0.71085 | 0.0 | 73.66 Neigh | 0.12487 | 0.12487 | 0.12487 | 0.0 | 12.94 Comm | 0.037743 | 0.037743 | 0.037743 | 0.0 | 3.91 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0047817 | 0.0047817 | 0.0047817 | 0.0 | 0.50 Other | | 0.08669 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 116 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749939 -388.88059 -388.88059 -460.17503 -334.22115 -166.23829 -880.06567 -388.88059 0 750000 -388.8926 -388.8926 -7.3990512 4.0563159 -25.68284 -0.570629 -388.8926 0 750100 -388.8928 -388.8928 -4.1738359 -1.2103049 -6.2125246 -5.0986782 -388.8928 0 750200 -388.89285 -388.89285 -9.0906677 -0.64142094 -12.639969 -13.990613 -388.89285 0 750300 -388.89286 -388.89286 -4.8571774 -4.328952 -4.7071042 -5.5354762 -388.89286 0 750400 -388.89286 -388.89286 -0.1790894 -0.096535815 -0.1726342 -0.26809818 -388.89286 0 750500 -388.89286 -388.89286 -0.068995069 -0.023687322 -0.07264823 -0.11064966 -388.89286 0 750600 -388.89286 -388.89286 -0.10347092 -0.21983973 0.033938796 -0.12451183 -388.89286 0 750700 -388.89286 -388.89286 -0.06423638 -0.091861281 -0.060031501 -0.040816358 -388.89286 0 750800 -388.89286 -388.89286 0.00027714695 0.00025517654 0.00031765883 0.00025860548 -388.89286 0 750900 -388.89286 -388.89286 9.5151498e-07 8.7461069e-07 1.0766821e-06 9.0325216e-07 -388.89286 0 751000 -388.89286 -388.89286 2.2137212e-08 3.6650358e-08 2.2424387e-08 7.3368914e-09 -388.89286 0 751100 -388.89286 -388.89286 -5.4811086e-10 -1.3448345e-09 1.0057553e-11 -3.0955561e-10 -388.89286 0 751200 -388.89286 -388.89286 -5.2745097e-09 -1.1966113e-08 -5.0320434e-10 -3.3542114e-09 -388.89286 0 751207 -388.89286 -388.89286 -2.0076213e-10 -5.3435708e-10 -5.2533795e-10 4.5740864e-10 -388.89286 0 Loop time of 1.30644 on 1 procs for 1268 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.880586809 -388.892857316 -388.892857316 Force two-norm initial, final = 1.17711 1.56424e-12 Force max component initial, final = 1.04772 6.35551e-13 Final line search alpha, max atom move = 1 6.35551e-13 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 80.10 Neigh | 0.070493 | 0.070493 | 0.070493 | 0.0 | 5.40 Comm | 0.03518 | 0.03518 | 0.03518 | 0.0 | 2.69 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.10 Other | | 0.1527 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751207 -389.00064 -389.00064 -464.51671 -310.89245 -146.38187 -936.2758 -389.00064 0 751300 -389.01245 -389.01245 5.5510957 -10.031423 10.314476 16.370234 -389.01245 0 751400 -389.01259 -389.01259 -10.347508 -11.121765 -11.568743 -8.3520149 -389.01259 0 751500 -389.0126 -389.0126 -2.9522519 -5.2133899 -1.3629909 -2.2803749 -389.0126 0 751600 -389.0126 -389.0126 -0.53343601 -0.72272821 -0.11453305 -0.76304678 -389.0126 0 751700 -389.0126 -389.0126 -0.1457097 -0.46628464 0.15806942 -0.1289139 -389.0126 0 751800 -389.0126 -389.0126 -0.22969381 -0.41339222 -0.079623625 -0.1960656 -389.0126 0 751844 -389.0126 -389.0126 -0.055122992 -0.039982045 -0.085772341 -0.039614592 -389.0126 0 Loop time of 0.477605 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000643879 -389.012598958 -389.012598958 Force two-norm initial, final = 1.22783 0.000141016 Force max component initial, final = 1.11363 0.00010193 Final line search alpha, max atom move = 1 0.00010193 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35888 | 0.35888 | 0.35888 | 0.0 | 75.14 Neigh | 0.053902 | 0.053902 | 0.053902 | 0.0 | 11.29 Comm | 0.017652 | 0.017652 | 0.017652 | 0.0 | 3.70 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.13 Other | | 0.04647 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751844 -389.12704 -389.12704 -444.24074 -262.10865 -122.24841 -948.36516 -389.12704 0 751900 -389.13791 -389.13791 -3.2275434 23.175848 -22.400273 -10.458205 -389.13791 0 752000 -389.13815 -389.13815 -5.4959378 -6.2454113 -2.0250588 -8.2173434 -389.13815 0 752100 -389.13816 -389.13816 -5.8808544 -8.7083505 -7.0668605 -1.8673523 -389.13816 0 752200 -389.13817 -389.13817 -10.927358 -7.1343796 -10.712505 -14.935191 -389.13817 0 752300 -389.13818 -389.13818 0.18872404 0.027500992 0.29453541 0.24413572 -389.13818 0 752400 -389.13818 -389.13818 0.17356222 0.21895591 0.082703021 0.21902772 -389.13818 0 752500 -389.13818 -389.13818 0.078545022 -0.083547424 0.071976258 0.24720623 -389.13818 0 752600 -389.13818 -389.13818 5.767619e-06 -0.0098286644 0.0018993849 0.0079465824 -389.13818 0 752700 -389.13818 -389.13818 3.7236298e-08 8.7892147e-08 -5.9774626e-07 6.2156301e-07 -389.13818 0 752800 -389.13818 -389.13818 -1.143197e-08 -2.2033897e-07 2.5727699e-07 -7.1233925e-08 -389.13818 0 752882 -389.13818 -389.13818 -3.9852577e-09 -5.6589594e-09 -7.5538391e-09 1.2570255e-09 -389.13818 0 Loop time of 0.897559 on 1 procs for 1038 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12704286 -389.138178872 -389.138178872 Force two-norm initial, final = 1.22087 1.19026e-11 Force max component initial, final = 1.12707 8.97042e-12 Final line search alpha, max atom move = 1 8.97042e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67336 | 0.67336 | 0.67336 | 0.0 | 75.02 Neigh | 0.060742 | 0.060742 | 0.060742 | 0.0 | 6.77 Comm | 0.035784 | 0.035784 | 0.035784 | 0.0 | 3.99 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.11 Other | | 0.1265 | | | 14.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752882 -389.25131 -389.25131 -378.46716 -181.02013 -105.79612 -848.58524 -389.25131 0 752900 -389.25872 -389.25872 24.64102 27.181057 27.071749 19.670253 -389.25872 0 753000 -389.25995 -389.25995 -10.790522 -6.9320724 -18.674772 -6.76472 -389.25995 0 753100 -389.25997 -389.25997 -2.5455762 -3.3513844 -2.0770011 -2.2083429 -389.25997 0 753200 -389.25998 -389.25998 -3.1852335 -3.5094851 -2.2355844 -3.8106311 -389.25998 0 753300 -389.25999 -389.25999 -0.8792961 -0.70755882 -1.3256408 -0.60468865 -389.25999 0 753400 -389.25999 -389.25999 0.050313466 -0.030611173 0.13422453 0.047327037 -389.25999 0 753500 -389.25999 -389.25999 -0.045016116 -0.015780449 -0.097080243 -0.022187655 -389.25999 0 753600 -389.25999 -389.25999 0.0025179347 0.0023266785 0.0027154197 0.0025117057 -389.25999 0 753700 -389.25999 -389.25999 7.831616e-07 9.148579e-07 6.8109662e-07 7.5353026e-07 -389.25999 0 753800 -389.25999 -389.25999 -1.2419696e-09 -2.6810143e-08 1.4010016e-08 9.0742176e-09 -389.25999 0 753900 -389.25999 -389.25999 -3.593743e-09 -1.7294254e-09 -2.1176191e-08 1.2124388e-08 -389.25999 0 753939 -389.25999 -389.25999 3.4115643e-10 5.6402041e-10 4.6660456e-10 -7.1556868e-12 -389.25999 0 Loop time of 0.837736 on 1 procs for 1057 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251308045 -389.25998538 -389.25998538 Force two-norm initial, final = 1.08025 1.36472e-12 Force max component initial, final = 1.00775 6.69296e-13 Final line search alpha, max atom move = 1 6.69296e-13 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6695 | 0.6695 | 0.6695 | 0.0 | 79.92 Neigh | 0.05353 | 0.05353 | 0.05353 | 0.0 | 6.39 Comm | 0.024184 | 0.024184 | 0.024184 | 0.0 | 2.89 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.12 Other | | 0.08936 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 99 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753939 -389.36018 -389.36018 -281.07131 -71.278683 -76.959725 -694.97553 -389.36018 0 754000 -389.36595 -389.36595 7.8852986 -9.1994985 12.497841 20.357553 -389.36595 0 754100 -389.36609 -389.36609 -0.059559406 -0.063788727 -0.17540046 0.060510965 -389.36609 0 754200 -389.36609 -389.36609 -0.23918379 -0.80809289 1.0445793 -0.9540378 -389.36609 0 754300 -389.36609 -389.36609 0.091764794 0.083331335 0.11556353 0.07639952 -389.36609 0 754400 -389.36609 -389.36609 -0.019593035 -0.023250435 -0.022695042 -0.012833627 -389.36609 0 754411 -389.36609 -389.36609 0.003586475 0.0034668193 0.0035625677 0.0037300379 -389.36609 0 Loop time of 0.463158 on 1 procs for 472 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360175357 -389.366092946 -389.366092946 Force two-norm initial, final = 0.871738 7.50038e-06 Force max component initial, final = 0.824878 4.42841e-06 Final line search alpha, max atom move = 1 4.42841e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34984 | 0.34984 | 0.34984 | 0.0 | 75.53 Neigh | 0.053383 | 0.053383 | 0.053383 | 0.0 | 11.53 Comm | 0.012451 | 0.012451 | 0.012451 | 0.0 | 2.69 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.10 Other | | 0.04695 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754411 -389.44271 -389.44271 -183.90996 18.50046 -53.062281 -517.16806 -389.44271 0 754500 -389.44616 -389.44616 -0.27485195 0.6532994 -1.9241163 0.44626101 -389.44616 0 754600 -389.44618 -389.44618 0.52929117 0.84255574 -0.26937917 1.0146969 -389.44618 0 754700 -389.44618 -389.44618 0.19651942 0.38225976 0.14396719 0.063331305 -389.44618 0 754800 -389.44618 -389.44618 0.019181265 0.0087772125 0.074760702 -0.02599412 -389.44618 0 754900 -389.44618 -389.44618 0.00038602265 5.6796388e-05 0.00040919908 0.00069207248 -389.44618 0 755000 -389.44618 -389.44618 9.2752559e-07 -5.5166968e-07 3.1080434e-05 -2.7746188e-05 -389.44618 0 755008 -389.44618 -389.44618 4.524485e-07 1.0817862e-07 8.733046e-07 3.7586229e-07 -389.44618 0 Loop time of 0.479672 on 1 procs for 597 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442707354 -389.446178843 -389.446178843 Force two-norm initial, final = 0.646667 3.81571e-09 Force max component initial, final = 0.613603 1.03593e-09 Final line search alpha, max atom move = 1 1.03593e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40888 | 0.40888 | 0.40888 | 0.0 | 85.24 Neigh | 0.01475 | 0.01475 | 0.01475 | 0.0 | 3.07 Comm | 0.013657 | 0.013657 | 0.013657 | 0.0 | 2.85 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.12 Other | | 0.04171 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 42 Dangerous builds = 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 : 755008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755008 -389.49301 -389.49301 -98.546279 38.646155 -11.947588 -322.33741 -389.49301 0 755100 -389.49441 -389.49441 -0.36513801 -0.22868321 0.26959439 -1.1363252 -389.49441 0 755200 -389.49441 -389.49441 0.50268454 0.12409147 0.48749009 0.89647208 -389.49441 0 755300 -389.49441 -389.49441 0.11386193 0.086832678 0.083885405 0.1708677 -389.49441 0 755400 -389.49441 -389.49441 0.01577908 0.017393444 0.011647002 0.018296793 -389.49441 0 755500 -389.49441 -389.49441 2.3389386e-06 3.4590024e-06 5.4827411e-06 -1.9249278e-06 -389.49441 0 755547 -389.49441 -389.49441 1.2474717e-07 -6.2165397e-07 -6.826814e-07 1.6785769e-06 -389.49441 0 Loop time of 0.668682 on 1 procs for 539 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493013212 -389.494410644 -389.494410644 Force two-norm initial, final = 0.404474 1.12225e-08 Force max component initial, final = 0.38235 2.44694e-09 Final line search alpha, max atom move = 1 2.44694e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5058 | 0.5058 | 0.5058 | 0.0 | 75.64 Neigh | 0.028897 | 0.028897 | 0.028897 | 0.0 | 4.32 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 3.19 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.07 Other | | 0.1121 | | | 16.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755547 -389.50892 -389.50892 22.252815 49.208286 45.207245 -27.657088 -389.50892 0 755600 -389.50893 -389.50893 -0.029036905 -0.041823045 -0.084597814 0.039310144 -389.50893 0 755700 -389.50893 -389.50893 -0.12874674 -0.1381429 -0.19432885 -0.053768464 -389.50893 0 755717 -389.50893 -389.50893 0.0052168618 0.0049998498 0.0020994084 0.0085513273 -389.50893 0 Loop time of 0.125856 on 1 procs for 170 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508917838 -389.5089278 -389.5089278 Force two-norm initial, final = 0.0861095 1.53365e-05 Force max component initial, final = 0.0583625 1.01431e-05 Final line search alpha, max atom move = 1 1.01431e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10568 | 0.10568 | 0.10568 | 0.0 | 83.97 Neigh | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.99 Comm | 0.0042546 | 0.0042546 | 0.0042546 | 0.0 | 3.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.14 Other | | 0.01446 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755717 -389.49395 -389.49395 125.9103 60.5867 88.470691 228.67351 -389.49395 0 755800 -389.4947 -389.4947 -0.55735802 -2.444536 0.52325182 0.24921011 -389.4947 0 755900 -389.49471 -389.49471 -0.38890324 0.21120886 -1.3075123 -0.070406278 -389.49471 0 756000 -389.49471 -389.49471 -0.074738942 -0.11020304 -0.074140323 -0.039873466 -389.49471 0 756100 -389.49471 -389.49471 -0.0022127892 0.00020757121 -0.0026467633 -0.0041991756 -389.49471 0 756152 -389.49471 -389.49471 -2.0019032e-08 0.00020011787 6.9305048e-05 -0.00026948298 -389.49471 0 Loop time of 0.383372 on 1 procs for 435 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49394665 -389.494707006 -389.494707006 Force two-norm initial, final = 0.315042 4.08199e-07 Force max component initial, final = 0.271222 3.19621e-07 Final line search alpha, max atom move = 1 3.19621e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32488 | 0.32488 | 0.32488 | 0.0 | 84.74 Neigh | 0.015114 | 0.015114 | 0.015114 | 0.0 | 3.94 Comm | 0.010318 | 0.010318 | 0.010318 | 0.0 | 2.69 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.10 Other | | 0.0326 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 756152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756152 -389.45931 -389.45931 130.90473 -9.9689333 100.57125 302.11187 -389.45931 0 756200 -389.46045 -389.46045 0.87765538 -1.4904938 4.2829545 -0.15949461 -389.46045 0 756300 -389.46048 -389.46048 0.76892743 -0.61299618 2.879422 0.040356496 -389.46048 0 756400 -389.46048 -389.46048 1.7737766 1.0951055 1.2357321 2.9904923 -389.46048 0 756500 -389.46048 -389.46048 0.65305111 0.27638111 0.31255838 1.3702138 -389.46048 0 756600 -389.46048 -389.46048 -0.011149207 -0.024361044 0.080974935 -0.090061513 -389.46048 0 756700 -389.46048 -389.46048 0.012120137 0.012723805 0.0051782684 0.018458337 -389.46048 0 756800 -389.46048 -389.46048 2.5438919e-05 2.2737678e-05 2.6569287e-05 2.7009792e-05 -389.46048 0 756900 -389.46048 -389.46048 -4.6785587e-08 2.8460229e-06 -3.6890448e-07 -2.6174751e-06 -389.46048 0 757000 -389.46048 -389.46048 -2.8506448e-09 -9.1020072e-09 1.4972497e-09 -9.4717694e-10 -389.46048 0 757100 -389.46048 -389.46048 -1.7521252e-09 3.4652601e-10 -3.6535246e-09 -1.949377e-09 -389.46048 0 757200 -389.46048 -389.46048 2.6632732e-09 2.3769462e-09 4.4258945e-09 1.1869788e-09 -389.46048 0 757230 -389.46048 -389.46048 5.5194965e-10 1.9216066e-09 -1.1260896e-09 8.6033197e-10 -389.46048 0 Loop time of 1.09657 on 1 procs for 1078 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459307627 -389.460480349 -389.460480349 Force two-norm initial, final = 0.396575 3.46938e-12 Force max component initial, final = 0.358379 2.28014e-12 Final line search alpha, max atom move = 1 2.28014e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9255 | 0.9255 | 0.9255 | 0.0 | 84.40 Neigh | 0.015737 | 0.015737 | 0.015737 | 0.0 | 1.44 Comm | 0.026549 | 0.026549 | 0.026549 | 0.0 | 2.42 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.11 Other | | 0.1273 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 757230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757230 -389.41293 -389.41293 100.80446 -82.991811 80.895083 304.51011 -389.41293 0 757300 -389.41403 -389.41403 0.53362235 0.14698383 0.49251706 0.96136615 -389.41403 0 757400 -389.41404 -389.41404 0.77220818 1.6659452 0.84091738 -0.19023805 -389.41404 0 757500 -389.41404 -389.41404 0.84193877 0.12664932 1.0154661 1.3837009 -389.41404 0 757600 -389.41404 -389.41404 0.39151985 0.5368915 0.55675675 0.080911308 -389.41404 0 757700 -389.41404 -389.41404 0.040229234 -0.032651267 0.076601786 0.076737183 -389.41404 0 757800 -389.41404 -389.41404 0.0014481177 0.002162679 0.00069792711 0.001483747 -389.41404 0 757900 -389.41404 -389.41404 8.1235502e-06 9.5703653e-05 9.6835389e-05 -0.00016816839 -389.41404 0 758000 -389.41404 -389.41404 -1.621747e-07 -1.6331917e-07 -1.887457e-07 -1.3445923e-07 -389.41404 0 758100 -389.41404 -389.41404 -3.1852599e-08 -4.3875956e-09 -3.5655235e-08 -5.5514966e-08 -389.41404 0 758187 -389.41404 -389.41404 1.1668378e-10 -4.1011762e-10 -1.346294e-10 8.9479836e-10 -389.41404 0 Loop time of 1.27801 on 1 procs for 957 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412930076 -389.414042575 -389.414042575 Force two-norm initial, final = 0.403755 1.72999e-12 Force max component initial, final = 0.36128 1.06144e-12 Final line search alpha, max atom move = 1 1.06144e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0951 | 1.0951 | 1.0951 | 0.0 | 85.69 Neigh | 0.011771 | 0.011771 | 0.011771 | 0.0 | 0.92 Comm | 0.058633 | 0.058633 | 0.058633 | 0.0 | 4.59 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.07 Other | | 0.1114 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 30 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758187 -389.36149 -389.36149 62.201373 -134.78251 46.448259 274.93837 -389.36149 0 758200 -389.36223 -389.36223 -11.222366 -51.031915 13.080178 4.2846401 -389.36223 0 758300 -389.36236 -389.36236 -3.8088303 -3.8679523 -4.2959223 -3.2626164 -389.36236 0 758400 -389.36236 -389.36236 -1.6612417 -2.1662999 -1.1165385 -1.7008866 -389.36236 0 758500 -389.36236 -389.36236 -1.2697575 -1.1266737 -1.0200935 -1.6625053 -389.36236 0 758600 -389.36237 -389.36237 0.43832755 0.35743262 0.40358859 0.55396144 -389.36237 0 758646 -389.36237 -389.36237 -0.07595172 -0.083392147 -0.079536289 -0.064926724 -389.36237 0 Loop time of 0.364008 on 1 procs for 459 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361492062 -389.362366842 -389.362366842 Force two-norm initial, final = 0.381336 0.000184686 Force max component initial, final = 0.326234 9.8978e-05 Final line search alpha, max atom move = 1 9.8978e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29319 | 0.29319 | 0.29319 | 0.0 | 80.54 Neigh | 0.028506 | 0.028506 | 0.028506 | 0.0 | 7.83 Comm | 0.010442 | 0.010442 | 0.010442 | 0.0 | 2.87 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.12 Other | | 0.03137 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758646 -389.3112 -389.3112 67.567796 -101.61842 36.442896 267.87892 -389.3112 0 758700 -389.31195 -389.31195 1.9140075 1.4812758 -0.16560352 4.4263503 -389.31195 0 758800 -389.31197 -389.31197 0.13111196 0.30260122 -0.099265938 0.19000058 -389.31197 0 758900 -389.31197 -389.31197 0.021986133 -0.029820794 0.12333494 -0.027555741 -389.31197 0 759000 -389.31197 -389.31197 -0.0029803372 -0.0029898778 -0.0029986161 -0.0029525176 -389.31197 0 759100 -389.31197 -389.31197 -4.6892196e-06 -8.1429256e-05 -0.00011474021 0.0001821018 -389.31197 0 759200 -389.31197 -389.31197 -2.8269036e-07 -9.8028589e-07 2.6598089e-06 -2.5275941e-06 -389.31197 0 759256 -389.31197 -389.31197 1.9286223e-08 1.5102057e-08 2.357912e-08 1.9177492e-08 -389.31197 0 Loop time of 0.6422 on 1 procs for 610 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311197595 -389.311967159 -389.311967159 Force two-norm initial, final = 0.355619 4.41887e-11 Force max component initial, final = 0.31788 2.79838e-11 Final line search alpha, max atom move = 1 2.79838e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55229 | 0.55229 | 0.55229 | 0.0 | 86.00 Neigh | 0.017164 | 0.017164 | 0.017164 | 0.0 | 2.67 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 2.15 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.05824 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 49 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759256 -389.26634 -389.26634 91.203169 -25.23639 28.406114 270.43978 -389.26634 0 759300 -389.26703 -389.26703 0.41650273 3.0874903 0.29979332 -2.1377754 -389.26703 0 759400 -389.26705 -389.26705 -1.721679 -3.9350647 -0.34341711 -0.88655504 -389.26705 0 759500 -389.26705 -389.26705 -1.0005872 -0.93746936 -2.1836911 0.11939886 -389.26705 0 759600 -389.26705 -389.26705 -1.1321077 -1.0577236 -2.1853796 -0.15321983 -389.26705 0 759700 -389.26705 -389.26705 -0.2871265 -0.088740753 -0.49764493 -0.2749938 -389.26705 0 759800 -389.26705 -389.26705 -0.32144849 -0.21183677 -0.29780963 -0.45469908 -389.26705 0 759900 -389.26705 -389.26705 -0.5156743 -0.53382264 -0.70032757 -0.31287269 -389.26705 0 760000 -389.26705 -389.26705 -0.48177225 -0.84977546 -0.33196821 -0.26357308 -389.26705 0 760100 -389.26705 -389.26705 2.7999628e-05 0.00027825413 -0.00014557801 -4.8677235e-05 -389.26705 0 760200 -389.26705 -389.26705 6.3425181e-07 4.6952932e-05 -3.0461728e-05 -1.4588448e-05 -389.26705 0 760208 -389.26705 -389.26705 2.1743442e-05 1.8026837e-05 7.197878e-06 4.000561e-05 -389.26705 0 Loop time of 0.724872 on 1 procs for 952 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266336538 -389.26705319 -389.26705319 Force two-norm initial, final = 0.336237 5.32141e-08 Force max component initial, final = 0.320946 4.74704e-08 Final line search alpha, max atom move = 1 4.74704e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58571 | 0.58571 | 0.58571 | 0.0 | 80.80 Neigh | 0.0089402 | 0.0089402 | 0.0089402 | 0.0 | 1.23 Comm | 0.019883 | 0.019883 | 0.019883 | 0.0 | 2.74 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.017081 | 0.017081 | 0.017081 | 0.0 | 2.36 Other | | 0.09307 | | | 12.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 760208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760208 -389.22938 -389.22938 101.61047 25.286914 21.007665 258.53682 -389.22938 0 760300 -389.22997 -389.22997 -2.2848967 -2.2011979 0.30019633 -4.9536886 -389.22997 0 760400 -389.22998 -389.22998 -1.2007145 -1.9799834 -0.12208701 -1.5000732 -389.22998 0 760500 -389.22998 -389.22998 -0.40455972 -0.89085913 0.57253157 -0.89535159 -389.22998 0 760600 -389.22998 -389.22998 -0.57846371 -0.45748458 -0.66732373 -0.61058282 -389.22998 0 760700 -389.22998 -389.22998 0.028122174 0.034843278 -0.00091360446 0.050436847 -389.22998 0 760800 -389.22998 -389.22998 -0.00094499706 -0.0080756374 -0.019600856 0.024841503 -389.22998 0 760900 -389.22998 -389.22998 -0.023880336 -0.027568982 -0.012688687 -0.031383338 -389.22998 0 761000 -389.22998 -389.22998 -9.8902168e-06 -1.5958139e-05 -1.3156278e-05 -5.5623315e-07 -389.22998 0 761100 -389.22998 -389.22998 -5.0010971e-08 -6.1279097e-08 -8.1192504e-08 -7.5613125e-09 -389.22998 0 761190 -389.22998 -389.22998 1.5725795e-08 2.167801e-08 1.3174531e-08 1.2324845e-08 -389.22998 0 Loop time of 1.23479 on 1 procs for 982 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.229383491 -389.229976994 -389.229976994 Force two-norm initial, final = 0.31868 3.37614e-11 Force max component initial, final = 0.306856 2.57326e-11 Final line search alpha, max atom move = 1 2.57326e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99448 | 0.99448 | 0.99448 | 0.0 | 80.54 Neigh | 0.013962 | 0.013962 | 0.013962 | 0.0 | 1.13 Comm | 0.034994 | 0.034994 | 0.034994 | 0.0 | 2.83 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.07 Other | | 0.1903 | | | 15.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 36 Dangerous builds = 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 : 761190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761190 -389.20229 -389.20229 118.56587 69.884291 33.603139 252.21017 -389.20229 0 761200 -389.20264 -389.20264 -14.638816 -26.359869 -35.29288 17.736299 -389.20264 0 761300 -389.20276 -389.20276 -4.3262562 -2.683992 -1.172135 -9.1226416 -389.20276 0 761400 -389.20277 -389.20277 -2.9392614 -5.205245 -2.7130946 -0.89944473 -389.20277 0 761500 -389.20278 -389.20278 -2.7303676 -2.258274 -0.95274271 -4.9800862 -389.20278 0 761600 -389.20279 -389.20279 -0.20279612 0.43841317 0.14705113 -1.1938526 -389.20279 0 761700 -389.20279 -389.20279 -0.12751829 -0.14225567 -0.10936647 -0.13093272 -389.20279 0 761800 -389.20279 -389.20279 -0.00072076744 -0.0052556659 0.0045221156 -0.001428752 -389.20279 0 761900 -389.20279 -389.20279 -1.0196889e-05 -1.596752e-05 -1.3338444e-05 -1.284703e-06 -389.20279 0 762000 -389.20279 -389.20279 -3.1142649e-07 -5.659561e-07 -1.1826238e-07 -2.5006098e-07 -389.20279 0 762100 -389.20279 -389.20279 -4.8921565e-09 -9.7254946e-10 -6.5723388e-09 -7.1315813e-09 -389.20279 0 762200 -389.20279 -389.20279 -2.9129874e-09 -3.0867718e-09 -4.7668985e-09 -8.8529201e-10 -389.20279 0 762205 -389.20279 -389.20279 1.0805873e-09 1.1781027e-09 -8.3559091e-10 2.8992501e-09 -389.20279 0 Loop time of 1.24332 on 1 procs for 1015 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202285162 -389.202788082 -389.202788082 Force two-norm initial, final = 0.319744 4.02298e-12 Force max component initial, final = 0.299389 3.44139e-12 Final line search alpha, max atom move = 1 3.44139e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0705 | 1.0705 | 1.0705 | 0.0 | 86.10 Neigh | 0.048927 | 0.048927 | 0.048927 | 0.0 | 3.94 Comm | 0.035861 | 0.035861 | 0.035861 | 0.0 | 2.88 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.08 Other | | 0.08682 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762205 -389.1846 -389.1846 97.483841 47.086995 26.188203 219.17633 -389.1846 0 762300 -389.18492 -389.18492 3.0380588 5.4535236 -0.3124424 3.9730951 -389.18492 0 762400 -389.18492 -389.18492 0.87323521 0.33704387 1.2565593 1.0261024 -389.18492 0 762500 -389.18492 -389.18492 0.735042 0.65455545 0.85571545 0.6948551 -389.18492 0 762600 -389.18492 -389.18492 -1.335354 -0.5924762 -1.5740589 -1.8395271 -389.18492 0 762700 -389.18492 -389.18492 -0.41286945 -0.066534724 -0.27028434 -0.90178928 -389.18492 0 762800 -389.18492 -389.18492 -0.55328908 -0.77490144 -0.12110476 -0.76386105 -389.18492 0 762900 -389.18492 -389.18492 -0.13417139 -0.54347606 0.27064175 -0.12967986 -389.18492 0 763000 -389.18492 -389.18492 0.0064270292 0.012464492 0.0077418092 -0.00092521315 -389.18492 0 763100 -389.18492 -389.18492 1.1083239e-05 7.6318435e-05 -3.4796167e-05 -8.2725496e-06 -389.18492 0 763200 -389.18492 -389.18492 -8.1176099e-08 -3.1519421e-07 -3.7411208e-07 4.4577799e-07 -389.18492 0 763236 -389.18492 -389.18492 6.3842487e-08 -2.3398357e-07 -2.2632041e-07 6.5183144e-07 -389.18492 0 Loop time of 0.767894 on 1 procs for 1031 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.184603291 -389.184924876 -389.184924876 Force two-norm initial, final = 0.271407 8.73995e-10 Force max component initial, final = 0.26022 7.73837e-10 Final line search alpha, max atom move = 1 7.73837e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64326 | 0.64326 | 0.64326 | 0.0 | 83.77 Neigh | 0.02926 | 0.02926 | 0.02926 | 0.0 | 3.81 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 2.92 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.12 Other | | 0.07182 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763236 -389.17497 -389.17497 57.577448 -1.7918191 0.80998948 173.71417 -389.17497 0 763300 -389.17514 -389.17514 -0.37483728 0.75868093 1.3495778 -3.2327705 -389.17514 0 763400 -389.17514 -389.17514 -0.017364535 0.66611422 -0.28001342 -0.43819441 -389.17514 0 763500 -389.17514 -389.17514 -0.010388802 0.025048523 -0.025328362 -0.030886567 -389.17514 0 763600 -389.17514 -389.17514 -1.2836736e-06 -3.9296277e-05 -2.0487995e-05 5.5933251e-05 -389.17514 0 763700 -389.17514 -389.17514 7.7176267e-10 -7.9562784e-08 3.9111936e-08 4.2766136e-08 -389.17514 0 763800 -389.17514 -389.17514 1.778929e-09 5.855667e-10 2.3824553e-09 2.368765e-09 -389.17514 0 763853 -389.17514 -389.17514 -6.7941576e-10 -4.8140856e-10 -1.1175176e-09 -4.393211e-10 -389.17514 0 Loop time of 0.81067 on 1 procs for 617 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174970181 -389.175143364 -389.175143364 Force two-norm initial, final = 0.207429 2.61278e-12 Force max component initial, final = 0.206274 1.32722e-12 Final line search alpha, max atom move = 1 1.32722e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6749 | 0.6749 | 0.6749 | 0.0 | 83.25 Neigh | 0.0296 | 0.0296 | 0.0296 | 0.0 | 3.65 Comm | 0.014054 | 0.014054 | 0.014054 | 0.0 | 1.73 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.09143 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 763853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763853 -389.17337 -389.17337 26.742331 -35.051383 -21.941174 137.21955 -389.17337 0 763900 -389.17349 -389.17349 2.1054608 -0.64012115 2.962868 3.9936354 -389.17349 0 764000 -389.17349 -389.17349 0.48699422 0.35726696 0.72531603 0.37839967 -389.17349 0 764100 -389.1735 -389.1735 1.1160177 0.2300161 2.1256454 0.99239163 -389.1735 0 764200 -389.1735 -389.1735 0.46071509 -0.029651874 0.64637777 0.76541939 -389.1735 0 764300 -389.1735 -389.1735 0.025688118 0.029683603 0.0058362001 0.041544551 -389.1735 0 764400 -389.1735 -389.1735 0.0012095264 0.0026245628 0.00051906629 0.00048495025 -389.1735 0 764500 -389.1735 -389.1735 7.6024026e-05 9.0022801e-05 0.00017772225 -3.9672975e-05 -389.1735 0 764600 -389.1735 -389.1735 -1.6689765e-07 6.0560395e-06 3.3496677e-06 -9.9064002e-06 -389.1735 0 764648 -389.1735 -389.1735 1.7292557e-07 -1.1139758e-07 4.6690231e-07 1.6327198e-07 -389.1735 0 Loop time of 1.09678 on 1 procs for 795 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17337389 -389.173497517 -389.173497517 Force two-norm initial, final = 0.171565 6.83027e-10 Force max component initial, final = 0.162955 5.5454e-10 Final line search alpha, max atom move = 1 5.5454e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92714 | 0.92714 | 0.92714 | 0.0 | 84.53 Neigh | 0.0097804 | 0.0097804 | 0.0097804 | 0.0 | 0.89 Comm | 0.053712 | 0.053712 | 0.053712 | 0.0 | 4.90 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.07 Other | | 0.1052 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 764648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764648 -389.18152 -389.18152 3.4444281 -60.146137 -21.805544 92.284965 -389.18152 0 764700 -389.18164 -389.18164 2.2178309 0.93393228 10.699002 -4.9794412 -389.18164 0 764800 -389.18164 -389.18164 -0.019480198 -0.09820266 0.11046847 -0.070706408 -389.18164 0 764900 -389.18164 -389.18164 0.15476485 0.1426122 0.1961577 0.12552464 -389.18164 0 765000 -389.18164 -389.18164 -0.014373961 -0.042051666 0.0043187618 -0.0053889774 -389.18164 0 765087 -389.18164 -389.18164 -0.00064933386 -0.00072846389 -0.0005919267 -0.00062761097 -389.18164 0 Loop time of 0.402636 on 1 procs for 439 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181519134 -389.18164487 -389.18164487 Force two-norm initial, final = 0.138497 1.34919e-06 Force max component initial, final = 0.109599 8.65243e-07 Final line search alpha, max atom move = 1 8.65243e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3441 | 0.3441 | 0.3441 | 0.0 | 85.46 Neigh | 0.0054743 | 0.0054743 | 0.0054743 | 0.0 | 1.36 Comm | 0.0096185 | 0.0096185 | 0.0096185 | 0.0 | 2.39 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.10 Other | | 0.04299 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 765087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765087 -389.20004 -389.20004 14.486336 -23.957427 -4.9620568 72.378491 -389.20004 0 765100 -389.20018 -389.20018 3.3508657 3.5538478 3.4764209 3.0223284 -389.20018 0 765200 -389.20019 -389.20019 -0.80148658 -1.0086623 -0.99258055 -0.40321686 -389.20019 0 765300 -389.2002 -389.2002 -0.29244897 -0.2025753 -0.10994693 -0.5648247 -389.2002 0 765400 -389.2002 -389.2002 -0.11426015 -0.032369157 -0.24665586 -0.063755428 -389.2002 0 765496 -389.2002 -389.2002 0.010547172 0.015250603 -0.01349608 0.029886992 -389.2002 0 Loop time of 0.245472 on 1 procs for 409 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200043231 -389.200195431 -389.200195431 Force two-norm initial, final = 0.102165 4.89121e-05 Force max component initial, final = 0.085959 3.54914e-05 Final line search alpha, max atom move = 1 3.54914e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20479 | 0.20479 | 0.20479 | 0.0 | 83.43 Neigh | 0.0066445 | 0.0066445 | 0.0066445 | 0.0 | 2.71 Comm | 0.0082104 | 0.0082104 | 0.0082104 | 0.0 | 3.34 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.03 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.13 Other | | 0.02544 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765496 -389.22725 -389.22725 29.267327 27.527572 -1.6242525 61.898661 -389.22725 0 765500 -389.22739 -389.22739 -43.190368 -80.755989 -100.01922 51.2041 -389.22739 0 765600 -389.22743 -389.22743 0.26341689 0.57756609 0.50667529 -0.29399071 -389.22743 0 765700 -389.22743 -389.22743 1.0108994 0.59158025 1.1753407 1.2657772 -389.22743 0 765800 -389.22743 -389.22743 0.29582019 0.6139872 0.24492221 0.028551159 -389.22743 0 765900 -389.22743 -389.22743 -0.0095696953 -0.0079190026 -0.011264716 -0.0095253675 -389.22743 0 765922 -389.22743 -389.22743 -0.00060989656 0.0016281848 0.0043968189 -0.0078546934 -389.22743 0 Loop time of 0.423544 on 1 procs for 426 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22725212 -389.227429431 -389.227429431 Force two-norm initial, final = 0.0960684 1.90338e-05 Force max component initial, final = 0.0735149 9.32833e-06 Final line search alpha, max atom move = 1 9.32833e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32491 | 0.32491 | 0.32491 | 0.0 | 76.71 Neigh | 0.0067468 | 0.0067468 | 0.0067468 | 0.0 | 1.59 Comm | 0.0089917 | 0.0089917 | 0.0089917 | 0.0 | 2.12 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.09 Other | | 0.08241 | | | 19.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 765922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765922 -389.26132 -389.26132 35.516224 76.957532 -2.1991541 31.790295 -389.26132 0 766000 -389.26151 -389.26151 0.43118735 0.10428912 1.0677133 0.12155961 -389.26151 0 766100 -389.26151 -389.26151 0.60223803 0.76423442 0.23774863 0.80473104 -389.26151 0 766200 -389.26151 -389.26151 0.56294104 0.37878641 0.81121028 0.49882643 -389.26151 0 766300 -389.26151 -389.26151 0.017558585 -0.1538958 0.0094287905 0.19714276 -389.26151 0 766400 -389.26151 -389.26151 -0.0010514801 0.012534362 -0.0074208723 -0.0082679298 -389.26151 0 766500 -389.26151 -389.26151 3.9652516e-05 0.00020138916 -0.00057677407 0.00049434246 -389.26151 0 766568 -389.26151 -389.26151 0.00015521942 0.00024145826 0.00012340369 0.00010079631 -389.26151 0 Loop time of 0.464544 on 1 procs for 646 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.261320591 -389.261506339 -389.261506339 Force two-norm initial, final = 0.112958 3.44141e-07 Force max component initial, final = 0.091404 2.86782e-07 Final line search alpha, max atom move = 1 2.86782e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4005 | 0.4005 | 0.4005 | 0.0 | 86.21 Neigh | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 0.39 Comm | 0.014058 | 0.014058 | 0.014058 | 0.0 | 3.03 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.14 Other | | 0.04737 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 766568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766568 -389.2983 -389.2983 -0.029740574 59.318726 -4.5284309 -54.879517 -389.2983 0 766600 -389.29859 -389.29859 0.54202593 -0.8227356 0.62655707 1.8222563 -389.29859 0 766700 -389.2986 -389.2986 -0.0034919355 0.024834682 0.10946916 -0.14477964 -389.2986 0 766800 -389.2986 -389.2986 0.0017074456 0.053422798 -0.027025763 -0.021274698 -389.2986 0 766900 -389.2986 -389.2986 0.0020715064 0.001647563 0.00045723503 0.0041097211 -389.2986 0 767000 -389.2986 -389.2986 -1.6677582e-06 -3.6056944e-05 3.4440902e-05 -3.3872328e-06 -389.2986 0 767100 -389.2986 -389.2986 6.5766808e-09 8.1565268e-09 7.3598028e-09 4.2137128e-09 -389.2986 0 767104 -389.2986 -389.2986 7.0405958e-08 3.874475e-07 -9.5354842e-08 -8.0874787e-08 -389.2986 0 Loop time of 0.71726 on 1 procs for 536 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298299347 -389.298596371 -389.298596371 Force two-norm initial, final = 0.115576 4.91396e-10 Force max component initial, final = 0.0704575 4.60163e-10 Final line search alpha, max atom move = 1 4.60163e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57969 | 0.57969 | 0.57969 | 0.0 | 80.82 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.82 Comm | 0.027833 | 0.027833 | 0.027833 | 0.0 | 3.88 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.07 Other | | 0.0889 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767104 -389.33215 -389.33215 -40.42082 12.09928 -9.4238438 -123.93789 -389.33215 0 767200 -389.33261 -389.33261 0.72001539 1.4815573 -0.017264082 0.69575292 -389.33261 0 767300 -389.33261 -389.33261 -0.017839327 -0.03430347 -0.015684824 -0.0035296868 -389.33261 0 767400 -389.33261 -389.33261 -0.00074533045 -0.0075039278 0.0006866712 0.0045812653 -389.33261 0 767500 -389.33261 -389.33261 0.0003100519 -7.9399715e-05 2.7215078e-05 0.00098234033 -389.33261 0 767600 -389.33261 -389.33261 -1.1511339e-08 -1.2682937e-07 2.9873058e-07 -2.0643523e-07 -389.33261 0 767700 -389.33261 -389.33261 -2.053026e-09 7.0141176e-09 1.3006095e-08 -2.6179291e-08 -389.33261 0 767709 -389.33261 -389.33261 -1.3569285e-09 -2.5629494e-09 -2.0710501e-09 5.63214e-10 -389.33261 0 Loop time of 0.789207 on 1 procs for 605 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332148098 -389.332609316 -389.332609316 Force two-norm initial, final = 0.164212 6.70324e-12 Force max component initial, final = 0.147209 3.04376e-12 Final line search alpha, max atom move = 1 3.04376e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64813 | 0.64813 | 0.64813 | 0.0 | 82.12 Neigh | 0.02011 | 0.02011 | 0.02011 | 0.0 | 2.55 Comm | 0.029919 | 0.029919 | 0.029919 | 0.0 | 3.79 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.07 Other | | 0.09042 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767709 -389.357 -389.357 -99.879325 -65.486642 -26.005217 -208.14612 -389.357 0 767800 -389.35775 -389.35775 2.4918167 2.1819343 2.1305137 3.1630021 -389.35775 0 767900 -389.35776 -389.35776 0.25542641 0.72859486 0.76947018 -0.7317858 -389.35776 0 768000 -389.35776 -389.35776 0.086109815 0.10376624 0.30829791 -0.1537347 -389.35776 0 768100 -389.35776 -389.35776 -0.015891278 -0.014306493 -0.019015273 -0.014352069 -389.35776 0 768200 -389.35776 -389.35776 -0.0010429154 0.0023515822 -0.004001206 -0.0014791223 -389.35776 0 768300 -389.35776 -389.35776 5.0475026e-06 5.5186173e-06 1.5523908e-05 -5.9000174e-06 -389.35776 0 768400 -389.35776 -389.35776 2.1905089e-07 9.5706684e-07 -8.5761253e-07 5.5769836e-07 -389.35776 0 768500 -389.35776 -389.35776 -1.4103868e-09 -1.2381235e-09 -8.5004447e-10 -2.1429926e-09 -389.35776 0 768600 -389.35776 -389.35776 -1.1128353e-09 7.1924362e-09 -8.9099638e-09 -1.6209783e-09 -389.35776 0 768691 -389.35776 -389.35776 -3.0927112e-09 -2.3137366e-09 -5.3901909e-09 -1.5742062e-09 -389.35776 0 Loop time of 0.913334 on 1 procs for 982 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357004666 -389.35775652 -389.35775652 Force two-norm initial, final = 0.271605 8.98648e-12 Force max component initial, final = 0.247208 6.4001e-12 Final line search alpha, max atom move = 1 6.4001e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76374 | 0.76374 | 0.76374 | 0.0 | 83.62 Neigh | 0.024956 | 0.024956 | 0.024956 | 0.0 | 2.73 Comm | 0.022605 | 0.022605 | 0.022605 | 0.0 | 2.48 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.10 Other | | 0.1009 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768691 -389.36854 -389.36854 -130.01484 -106.16267 -23.843018 -260.03884 -389.36854 0 768700 -389.36897 -389.36897 -13.279032 -16.461207 -28.599243 5.2233542 -389.36897 0 768800 -389.36943 -389.36943 -0.5259184 -1.7122932 0.75642786 -0.62188988 -389.36943 0 768900 -389.36943 -389.36943 0.07767001 0.38652982 -0.10781295 -0.045706844 -389.36943 0 769000 -389.36943 -389.36943 0.063264678 -0.054161635 0.1802796 0.063676068 -389.36943 0 769100 -389.36943 -389.36943 0.037168122 0.10942146 -0.11391932 0.11600222 -389.36943 0 769200 -389.36943 -389.36943 0.00026342285 0.0004568322 0.00080822948 -0.00047479314 -389.36943 0 769300 -389.36943 -389.36943 -5.7544333e-06 4.1339262e-05 -8.5826692e-06 -5.0019893e-05 -389.36943 0 769400 -389.36943 -389.36943 1.5193503e-06 9.0484198e-07 1.8437537e-06 1.8094553e-06 -389.36943 0 769459 -389.36943 -389.36943 1.399589e-08 6.6612759e-07 -7.604879e-07 1.3634798e-07 -389.36943 0 Loop time of 0.579355 on 1 procs for 768 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368542994 -389.369433688 -389.369433688 Force two-norm initial, final = 0.340729 1.24654e-09 Force max component initial, final = 0.308779 9.02694e-10 Final line search alpha, max atom move = 1 9.02694e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48521 | 0.48521 | 0.48521 | 0.0 | 83.75 Neigh | 0.018685 | 0.018685 | 0.018685 | 0.0 | 3.23 Comm | 0.018067 | 0.018067 | 0.018067 | 0.0 | 3.12 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.13 Other | | 0.0565 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769459 -389.36313 -389.36313 -82.366192 -89.647587 -4.6902269 -152.76076 -389.36313 0 769500 -389.36327 -389.36327 -2.17555 -10.759358 -3.8444713 8.0771795 -389.36327 0 769600 -389.3633 -389.3633 2.5374507 5.3257023 1.991658 0.29499172 -389.3633 0 769700 -389.3633 -389.3633 1.7717736 1.5507173 0.47150405 3.2930994 -389.3633 0 769800 -389.3633 -389.3633 1.5141885 0.68298352 0.73771009 3.1218718 -389.3633 0 769900 -389.3633 -389.3633 0.0010229698 0.033514975 0.022957834 -0.0534039 -389.3633 0 770000 -389.3633 -389.3633 -0.00032926664 -0.00019943341 -0.00022209709 -0.00056626942 -389.3633 0 770088 -389.3633 -389.3633 -5.2150552e-07 -4.0848937e-06 3.3566397e-06 -8.3626248e-07 -389.3633 0 Loop time of 0.433878 on 1 procs for 629 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363131316 -389.363300267 -389.363300267 Force two-norm initial, final = 0.211125 7.20898e-09 Force max component initial, final = 0.181344 4.84863e-09 Final line search alpha, max atom move = 1 4.84863e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34791 | 0.34791 | 0.34791 | 0.0 | 80.19 Neigh | 0.023174 | 0.023174 | 0.023174 | 0.0 | 5.34 Comm | 0.015633 | 0.015633 | 0.015633 | 0.0 | 3.60 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.13 Other | | 0.04648 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 56 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 : 770088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770088 -389.33201 -389.33201 30.40267 -47.980584 24.245693 114.9429 -389.33201 0 770100 -389.33259 -389.33259 -18.896424 -25.916396 -25.960658 -4.8122182 -389.33259 0 770200 -389.33264 -389.33264 -1.2753895 -1.1660703 -1.5525551 -1.1075431 -389.33264 0 770300 -389.33264 -389.33264 -1.276956 -2.5249466 0.35763637 -1.6635576 -389.33264 0 770400 -389.33265 -389.33265 -1.0595159 -1.507313 -1.0789172 -0.59231737 -389.33265 0 770500 -389.33265 -389.33265 -0.10138642 -0.06311292 -0.13864076 -0.10240559 -389.33265 0 770543 -389.33265 -389.33265 -0.00010720009 0.0006234127 0.00061392353 -0.0015589365 -389.33265 0 Loop time of 0.296395 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33200625 -389.332646306 -389.332646306 Force two-norm initial, final = 0.1772 1.34688e-05 Force max component initial, final = 0.13643 3.53276e-06 Final line search alpha, max atom move = 1 3.53276e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24211 | 0.24211 | 0.24211 | 0.0 | 81.68 Neigh | 0.011678 | 0.011678 | 0.011678 | 0.0 | 3.94 Comm | 0.010156 | 0.010156 | 0.010156 | 0.0 | 3.43 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.14 Other | | 0.03196 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 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 : 770543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770543 -389.27214 -389.27214 115.61417 -5.1432819 54.66639 297.3194 -389.27214 0 770600 -389.27425 -389.27425 1.3456491 4.6289976 1.0592686 -1.6513189 -389.27425 0 770700 -389.27426 -389.27426 2.487391 0.74315949 2.8303804 3.8886333 -389.27426 0 770800 -389.27426 -389.27426 1.9039931 0.14055746 2.8628996 2.7085222 -389.27426 0 770900 -389.27427 -389.27427 2.2542722 -4.1635722 8.8431364 2.0832523 -389.27427 0 771000 -389.27428 -389.27428 -0.257698 -0.28315309 -0.22564329 -0.26429763 -389.27428 0 771100 -389.27428 -389.27428 0.00068316537 -0.0052000665 0.011680901 -0.004431338 -389.27428 0 771195 -389.27428 -389.27428 1.2677483e-05 6.1309514e-05 3.1134208e-06 -2.6390485e-05 -389.27428 0 Loop time of 0.556431 on 1 procs for 652 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272137581 -389.274275679 -389.274275679 Force two-norm initial, final = 0.397304 1.04594e-07 Force max component initial, final = 0.352921 7.28043e-08 Final line search alpha, max atom move = 1 7.28043e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44835 | 0.44835 | 0.44835 | 0.0 | 80.58 Neigh | 0.0075173 | 0.0075173 | 0.0075173 | 0.0 | 1.35 Comm | 0.057114 | 0.057114 | 0.057114 | 0.0 | 10.26 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.10 Other | | 0.0428 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 24 Dangerous builds = 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 : 771195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771195 -389.18657 -389.18657 214.85912 84.982689 74.826858 484.76781 -389.18657 0 771200 -389.18996 -389.18996 -82.708659 -104.56255 -86.803783 -56.759639 -389.18996 0 771300 -389.19089 -389.19089 -0.0066509543 0.52088295 -0.42151403 -0.11932179 -389.19089 0 771400 -389.19089 -389.19089 -0.19207973 -0.12288555 0.44662777 -0.89998141 -389.19089 0 771500 -389.19089 -389.19089 0.0085260241 -0.037879238 0.029011973 0.034445337 -389.19089 0 771556 -389.19089 -389.19089 1.2317156e-05 6.0657175e-05 8.5487114e-05 -0.00010919282 -389.19089 0 Loop time of 0.295036 on 1 procs for 361 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186570657 -389.190893976 -389.190893976 Force two-norm initial, final = 0.63843 1.72515e-06 Force max component initial, final = 0.575526 3.79415e-07 Final line search alpha, max atom move = 1 3.79415e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23034 | 0.23034 | 0.23034 | 0.0 | 78.07 Neigh | 0.027196 | 0.027196 | 0.027196 | 0.0 | 9.22 Comm | 0.010053 | 0.010053 | 0.010053 | 0.0 | 3.41 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.11 Other | | 0.02704 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771556 -389.08384 -389.08384 320.47309 192.9399 103.82228 664.65708 -389.08384 0 771600 -389.09055 -389.09055 -30.404802 -24.86138 -29.901163 -36.451864 -389.09055 0 771700 -389.09071 -389.09071 -1.3888088 -2.2115026 -2.3312359 0.37631222 -389.09071 0 771800 -389.09072 -389.09072 -1.9607963 -4.289412 1.2693384 -2.8623153 -389.09072 0 771900 -389.09072 -389.09072 -0.57799876 -1.0141873 0.1193968 -0.83920577 -389.09072 0 772000 -389.09072 -389.09072 -1.1609794 -1.6659753 -0.48511776 -1.3318452 -389.09072 0 772100 -389.09072 -389.09072 -0.73383279 -1.3225212 -0.34503106 -0.53394608 -389.09072 0 772200 -389.09072 -389.09072 -0.44872618 -0.57063439 -0.37114138 -0.40440277 -389.09072 0 772300 -389.09072 -389.09072 1.1659769 1.1053935 1.7993974 0.5931399 -389.09072 0 772400 -389.09072 -389.09072 0.076061555 -0.13357846 0.10847086 0.25329226 -389.09072 0 772500 -389.09072 -389.09072 0.16538687 0.17600175 0.29762012 0.02253874 -389.09072 0 772600 -389.09072 -389.09072 0.024536138 0.019263794 0.015437152 0.038907468 -389.09072 0 772700 -389.09072 -389.09072 -0.0026928057 -0.0010947817 -0.0073045322 0.00032089672 -389.09072 0 772800 -389.09072 -389.09072 -4.4531028e-05 -4.0702387e-05 -4.7810113e-05 -4.5080583e-05 -389.09072 0 772834 -389.09072 -389.09072 -4.556777e-08 -1.2581361e-07 -1.9157994e-08 8.2682925e-09 -389.09072 0 Loop time of 1.12292 on 1 procs for 1278 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083843104 -389.090723324 -389.090723324 Force two-norm initial, final = 0.883107 1.047e-09 Force max component initial, final = 0.789347 2.21068e-10 Final line search alpha, max atom move = 1 2.21068e-10 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91964 | 0.91964 | 0.91964 | 0.0 | 81.90 Neigh | 0.037885 | 0.037885 | 0.037885 | 0.0 | 3.37 Comm | 0.044655 | 0.044655 | 0.044655 | 0.0 | 3.98 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.11 Other | | 0.1193 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772834 -388.97408 -388.97408 383.87093 255.19021 122.32641 774.09617 -388.97408 0 772900 -388.98266 -388.98266 -14.120515 -8.0452465 -24.471773 -9.8445243 -388.98266 0 773000 -388.98276 -388.98276 -0.73808516 -0.63301077 -1.5032063 -0.078038444 -388.98276 0 773100 -388.98277 -388.98277 -1.550947 -0.73060866 -0.84971313 -3.0725193 -388.98277 0 773200 -388.98277 -388.98277 -0.94933398 -1.0096338 -1.2993847 -0.53898343 -388.98277 0 773300 -388.98277 -388.98277 -0.00058556576 0.00033046853 -0.0046355994 0.0025484336 -388.98277 0 773400 -388.98277 -388.98277 -0.0038760081 -0.0032698182 -0.0029649755 -0.0053932307 -388.98277 0 773500 -388.98277 -388.98277 1.4788827e-05 6.5631369e-05 -1.1490891e-05 -9.7739963e-06 -388.98277 0 773600 -388.98277 -388.98277 8.9879481e-09 9.9204442e-09 -5.62082e-09 2.266422e-08 -388.98277 0 773700 -388.98277 -388.98277 5.6159933e-09 8.8573109e-09 1.5227613e-08 -7.2369439e-09 -388.98277 0 773710 -388.98277 -388.98277 3.7398692e-09 -5.7142783e-09 1.0000388e-08 6.9334975e-09 -388.98277 0 Loop time of 0.556773 on 1 procs for 876 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.974083861 -388.982765738 -388.982765738 Force two-norm initial, final = 1.0325 1.75034e-11 Force max component initial, final = 0.919765 1.18885e-11 Final line search alpha, max atom move = 1 1.18885e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45437 | 0.45437 | 0.45437 | 0.0 | 81.61 Neigh | 0.024879 | 0.024879 | 0.024879 | 0.0 | 4.47 Comm | 0.018947 | 0.018947 | 0.018947 | 0.0 | 3.40 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.13 Other | | 0.05767 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773710 -388.86486 -388.86486 417.22623 286.64221 144.89017 820.14631 -388.86486 0 773800 -388.87451 -388.87451 43.231143 57.40752 49.181475 23.104435 -388.87451 0 773900 -388.8746 -388.8746 4.5274511 0.22189107 6.3745596 6.9859025 -388.8746 0 774000 -388.8746 -388.8746 1.612476 -0.9532314 1.3089571 4.4817022 -388.8746 0 774100 -388.8746 -388.8746 0.14521984 0.38346258 0.075514542 -0.023317607 -388.8746 0 774164 -388.8746 -388.8746 0.030081962 0.03425936 0.040447537 0.015538989 -388.8746 0 Loop time of 0.433039 on 1 procs for 454 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.864860234 -388.874603462 -388.874603462 Force two-norm initial, final = 1.09859 0.000122258 Force max component initial, final = 0.975071 4.81192e-05 Final line search alpha, max atom move = 1 4.81192e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34638 | 0.34638 | 0.34638 | 0.0 | 79.99 Neigh | 0.039952 | 0.039952 | 0.039952 | 0.0 | 9.23 Comm | 0.012096 | 0.012096 | 0.012096 | 0.0 | 2.79 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.10 Other | | 0.03413 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774164 -388.764 -388.764 436.6447 312.91944 163.34989 833.66476 -388.764 0 774200 -388.77395 -388.77395 -0.94796932 0.93812791 -6.8551043 3.0730685 -388.77395 0 774300 -388.77467 -388.77467 -2.8599846 -7.9004757 1.6083666 -2.2878449 -388.77467 0 774400 -388.77468 -388.77468 -0.66737529 -1.4240389 0.018050176 -0.59613713 -388.77468 0 774500 -388.77468 -388.77468 -0.53203438 -1.1122433 -0.12377294 -0.3600869 -388.77468 0 774600 -388.77468 -388.77468 0.25760081 0.19265709 0.37686815 0.20327718 -388.77468 0 774700 -388.77468 -388.77468 0.022464789 0.023941247 0.015812793 0.027640326 -388.77468 0 774800 -388.77468 -388.77468 0.0021564107 -0.0012451884 0.0023824777 0.0053319429 -388.77468 0 774900 -388.77468 -388.77468 0.0001749385 0.00049963643 -0.00013609908 0.00016127815 -388.77468 0 774970 -388.77468 -388.77468 8.7166731e-08 1.2258388e-08 -1.3712488e-07 3.8636669e-07 -388.77468 0 Loop time of 0.618435 on 1 procs for 806 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 = -388.763997185 -388.774682538 -388.774682538 Force two-norm initial, final = 1.12493 5.16511e-10 Force max component initial, final = 0.991848 4.59692e-10 Final line search alpha, max atom move = 1 4.59692e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50303 | 0.50303 | 0.50303 | 0.0 | 81.34 Neigh | 0.020748 | 0.020748 | 0.020748 | 0.0 | 3.35 Comm | 0.025976 | 0.025976 | 0.025976 | 0.0 | 4.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.13 Other | | 0.06777 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774970 -388.7509 -388.7509 99.393296 17.381807 78.602985 202.1951 -388.7509 0 775000 -388.75148 -388.75148 8.7128737 1.0714225 0.67417768 24.393021 -388.75148 0 775100 -388.75155 -388.75155 -0.12616531 -0.20485308 -0.12310519 -0.050537648 -388.75155 0 775200 -388.75155 -388.75155 -0.0037555865 -0.038768739 0.047252228 -0.019750248 -388.75155 0 775300 -388.75155 -388.75155 -3.0673847e-05 0.00096013311 -0.00054336336 -0.0005087913 -388.75155 0 775400 -388.75155 -388.75155 2.4909924e-05 2.6956591e-05 2.996912e-05 1.780406e-05 -388.75155 0 775500 -388.75155 -388.75155 -3.2612407e-08 -2.6751645e-08 -9.3741008e-09 -6.1711475e-08 -388.75155 0 775583 -388.75155 -388.75155 -3.1613578e-09 -1.9967333e-08 4.8680299e-10 9.9964563e-09 -388.75155 0 Loop time of 0.415834 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.750904922 -388.751554389 -388.751554389 Force two-norm initial, final = 0.268706 2.68003e-11 Force max component initial, final = 0.24076 2.37829e-11 Final line search alpha, max atom move = 1 2.37829e-11 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33368 | 0.33368 | 0.33368 | 0.0 | 80.24 Neigh | 0.022428 | 0.022428 | 0.022428 | 0.0 | 5.39 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 3.58 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.14 Other | | 0.04415 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775583 -388.65673 -388.65673 426.74558 333.30598 164.06397 782.8668 -388.65673 0 775600 -388.66636 -388.66636 -38.156758 -29.411053 -51.139753 -33.919467 -388.66636 0 775700 -388.66774 -388.66774 -7.7578651 -14.021904 -6.0006366 -3.2510542 -388.66774 0 775800 -388.66775 -388.66775 -2.9223996 -0.76496825 -2.9864549 -5.0157757 -388.66775 0 775900 -388.66776 -388.66776 -3.983686 -2.304332 -8.5101178 -1.1366083 -388.66776 0 776000 -388.66777 -388.66777 0.21526498 0.20971342 0.22369922 0.2123823 -388.66777 0 776100 -388.66777 -388.66777 0.1342944 0.30435771 -0.049467686 0.14799318 -388.66777 0 776200 -388.66777 -388.66777 0.02045285 0.035751588 0.0049287051 0.020678256 -388.66777 0 776300 -388.66777 -388.66777 -0.0022803824 0.016765233 0.017234158 -0.040840538 -388.66777 0 776400 -388.66777 -388.66777 1.5498627e-07 2.8173172e-06 -2.8948263e-06 5.4246793e-07 -388.66777 0 776500 -388.66777 -388.66777 -1.6282524e-08 -1.8655637e-08 -2.1951841e-08 -8.2400953e-09 -388.66777 0 776579 -388.66777 -388.66777 -8.5020287e-09 -3.6861571e-09 -1.0887257e-08 -1.0932672e-08 -388.66777 0 Loop time of 0.891893 on 1 procs for 996 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656733111 -388.667769656 -388.667769656 Force two-norm initial, final = 1.0749 1.99681e-11 Force max component initial, final = 0.932378 1.30204e-11 Final line search alpha, max atom move = 1 1.30204e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71553 | 0.71553 | 0.71553 | 0.0 | 80.23 Neigh | 0.032463 | 0.032463 | 0.032463 | 0.0 | 3.64 Comm | 0.053284 | 0.053284 | 0.053284 | 0.0 | 5.97 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.10 Other | | 0.08951 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776579 -388.59246 -388.59246 398.80707 352.14916 150.04404 694.22799 -388.59246 0 776600 -388.60147 -388.60147 30.086075 25.256771 32.266371 32.735084 -388.60147 0 776700 -388.60461 -388.60461 2.5545001 8.7362312 -2.5833561 1.5106252 -388.60461 0 776800 -388.60463 -388.60463 -0.79509628 -0.30639655 -1.5479202 -0.5309721 -388.60463 0 776900 -388.60464 -388.60464 0.49426779 0.55503025 0.41704311 0.51073 -388.60464 0 777000 -388.60464 -388.60464 -0.046023278 -0.039516478 -0.031296731 -0.067256624 -388.60464 0 777100 -388.60464 -388.60464 0.062044729 0.081109557 0.054142738 0.05088189 -388.60464 0 777194 -388.60464 -388.60464 -4.2773835e-05 -4.6196138e-05 0.0001091787 -0.00019130406 -388.60464 0 Loop time of 0.452392 on 1 procs for 615 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 = -388.592458725 -388.604641417 -388.604641417 Force two-norm initial, final = 0.980202 3.41222e-07 Force max component initial, final = 0.827575 2.28e-07 Final line search alpha, max atom move = 1 2.28e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35245 | 0.35245 | 0.35245 | 0.0 | 77.91 Neigh | 0.044897 | 0.044897 | 0.044897 | 0.0 | 9.92 Comm | 0.013986 | 0.013986 | 0.013986 | 0.0 | 3.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.11 Other | | 0.04044 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14550 ave 14550 max 14550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14550 Ave neighs/atom = 125.431 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777194 -388.55773 -388.55773 368.27517 401.03893 117.99015 585.79643 -388.55773 0 777200 -388.56364 -388.56364 -37.498665 -160.75814 152.95613 -104.69398 -388.56364 0 777300 -388.57539 -388.57539 19.509326 37.233686 -16.851569 38.14586 -388.57539 0 777400 -388.57615 -388.57615 -1.4550234 -3.3301343 -8.2202347 7.1852988 -388.57615 0 777500 -388.57618 -388.57618 -1.4407834 -1.5877001 -1.09401 -1.6406403 -388.57618 0 777600 -388.57618 -388.57618 -0.61998871 -0.70853803 -0.46227511 -0.68915299 -388.57618 0 777700 -388.57618 -388.57618 0.0083605914 0.028512031 -0.018763022 0.015332765 -388.57618 0 777800 -388.57618 -388.57618 3.0323615e-05 0.00011657672 -0.00020227153 0.00017666565 -388.57618 0 777900 -388.57618 -388.57618 1.8787141e-05 2.1601974e-05 2.2833285e-05 1.1926164e-05 -388.57618 0 777985 -388.57618 -388.57618 6.5415152e-09 6.7118856e-07 -4.3788279e-07 -2.1368122e-07 -388.57618 0 Loop time of 0.633287 on 1 procs for 791 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.557733542 -388.576179418 -388.576179418 Force two-norm initial, final = 0.884124 1.01125e-09 Force max component initial, final = 0.699184 8.027e-10 Final line search alpha, max atom move = 1 8.027e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48765 | 0.48765 | 0.48765 | 0.0 | 77.00 Neigh | 0.057756 | 0.057756 | 0.057756 | 0.0 | 9.12 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 3.13 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.11 Other | | 0.06723 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 168 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777985 -388.56758 -388.56758 367.66668 417.68095 118.61229 566.70679 -388.56758 0 778000 -388.57352 -388.57352 -30.300452 -188.85485 -24.648139 122.60163 -388.57352 0 778100 -388.57829 -388.57829 43.469661 38.269381 71.620444 20.519159 -388.57829 0 778200 -388.57863 -388.57863 -0.012249396 0.11426415 -0.10550425 -0.045508096 -388.57863 0 778300 -388.57864 -388.57864 0.56151144 0.14421077 1.3302417 0.21008188 -388.57864 0 778400 -388.57864 -388.57864 -1.1145759 -1.2687773 -1.6114512 -0.46349923 -388.57864 0 778465 -388.57864 -388.57864 0.127792 0.11107029 0.13109002 0.14121568 -388.57864 0 Loop time of 0.348656 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.56758056 -388.578637908 -388.578637908 Force two-norm initial, final = 0.869762 0.000278026 Force max component initial, final = 0.677771 0.00016889 Final line search alpha, max atom move = 1 0.00016889 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24982 | 0.24982 | 0.24982 | 0.0 | 71.65 Neigh | 0.053122 | 0.053122 | 0.053122 | 0.0 | 15.24 Comm | 0.013612 | 0.013612 | 0.013612 | 0.0 | 3.90 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.13 Other | | 0.03158 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778465 -388.58841 -388.58841 271.45952 320.32551 99.264125 394.78892 -388.58841 0 778500 -388.59163 -388.59163 -70.502561 -77.917795 -40.992986 -92.596903 -388.59163 0 778600 -388.59265 -388.59265 1.115746 8.7014722 -10.560772 5.2065383 -388.59265 0 778700 -388.59267 -388.59267 0.016523246 0.16735903 -0.12644034 0.0086510473 -388.59267 0 778800 -388.59267 -388.59267 -0.028135156 0.1002827 -0.2688703 0.084182131 -388.59267 0 778900 -388.59267 -388.59267 0.0060649846 -0.0033416346 -0.069469053 0.091005642 -388.59267 0 779000 -388.59267 -388.59267 0.00023604651 -0.00070050008 0.002181088 -0.00077244841 -388.59267 0 779100 -388.59267 -388.59267 3.5639976e-05 2.3628386e-05 -3.3538635e-06 8.6645405e-05 -388.59267 0 779122 -388.59267 -388.59267 6.9972601e-08 -4.6237198e-08 3.2986114e-07 -7.3706143e-08 -388.59267 0 Loop time of 0.535075 on 1 procs for 657 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.588414216 -388.592668521 -388.592668521 Force two-norm initial, final = 0.630055 1.83543e-09 Force max component initial, final = 0.472882 4.60174e-10 Final line search alpha, max atom move = 1 4.60174e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35501 | 0.35501 | 0.35501 | 0.0 | 66.35 Neigh | 0.088169 | 0.088169 | 0.088169 | 0.0 | 16.48 Comm | 0.032204 | 0.032204 | 0.032204 | 0.0 | 6.02 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.11 Other | | 0.05899 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 126 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779122 -388.60378 -388.60378 143.21276 150.75497 76.202541 202.68076 -388.60378 0 779200 -388.60467 -388.60467 1.9105256 5.3083543 -0.56377959 0.98700204 -388.60467 0 779300 -388.60468 -388.60468 -1.5565669 -1.2020013 -2.9811898 -0.48650976 -388.60468 0 779400 -388.60468 -388.60468 -0.60400028 -0.66978467 -1.4262017 0.28398555 -388.60468 0 779500 -388.60468 -388.60468 0.39027056 0.88648638 0.086003507 0.19832179 -388.60468 0 779600 -388.60468 -388.60468 -0.00025640543 -0.01123932 0.0017411708 0.0087289327 -388.60468 0 779700 -388.60468 -388.60468 -3.816132e-05 -3.5513892e-05 -3.3367083e-05 -4.5602984e-05 -388.60468 0 779776 -388.60468 -388.60468 -1.4410539e-05 -3.9516539e-05 -1.2681927e-05 8.9668504e-06 -388.60468 0 Loop time of 0.447661 on 1 procs for 654 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603784247 -388.604682605 -388.604682605 Force two-norm initial, final = 0.3214 5.10269e-08 Force max component initial, final = 0.242996 4.73897e-08 Final line search alpha, max atom move = 1 4.73897e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36596 | 0.36596 | 0.36596 | 0.0 | 81.75 Neigh | 0.016692 | 0.016692 | 0.016692 | 0.0 | 3.73 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 3.58 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.14 Other | | 0.04826 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 779776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779776 -388.60832 -388.60832 36.196238 43.855536 23.907966 40.82521 -388.60832 0 779800 -388.60836 -388.60836 3.9038682 10.186134 -3.4825532 5.008024 -388.60836 0 779900 -388.60837 -388.60837 -3.6824046 -3.8707635 -4.9244053 -2.252045 -388.60837 0 780000 -388.60837 -388.60837 -0.99158638 -0.11093569 -0.35249389 -2.5113296 -388.60837 0 780100 -388.60837 -388.60837 -0.45933119 -0.25988508 -1.0210415 -0.097066957 -388.60837 0 780200 -388.60837 -388.60837 -0.027315898 0.084408939 -0.051211198 -0.11514543 -388.60837 0 780300 -388.60837 -388.60837 -0.00035941673 0.0011781301 -0.0039206891 0.0016643088 -388.60837 0 780345 -388.60837 -388.60837 0.0013828553 0.0017470467 0.0010945606 0.0013069587 -388.60837 0 Loop time of 0.421045 on 1 procs for 569 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608320987 -388.608374626 -388.608374626 Force two-norm initial, final = 0.0788295 3.77799e-06 Force max component initial, final = 0.0525987 2.09548e-06 Final line search alpha, max atom move = 1 2.09548e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36455 | 0.36455 | 0.36455 | 0.0 | 86.58 Neigh | 0.0052631 | 0.0052631 | 0.0052631 | 0.0 | 1.25 Comm | 0.011855 | 0.011855 | 0.011855 | 0.0 | 2.82 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.12 Other | | 0.0388 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 780345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780345 -388.603 -388.603 -72.620525 -65.497057 -39.24314 -113.12138 -388.603 0 780400 -388.60322 -388.60322 -0.4883589 0.86786212 -2.4525706 0.11963175 -388.60322 0 780500 -388.60323 -388.60323 -0.13057713 -0.067714156 -0.091399899 -0.23261734 -388.60323 0 780600 -388.60323 -388.60323 -0.17236962 -0.15414358 -0.16600407 -0.19696122 -388.60323 0 780700 -388.60323 -388.60323 0.0035010809 -0.019616158 0.0026627847 0.027456616 -388.60323 0 780800 -388.60323 -388.60323 0.00046574293 0.00052477301 0.0025269502 -0.0016544944 -388.60323 0 780895 -388.60323 -388.60323 0.00028697201 -0.00010263088 0.00043394459 0.00052960232 -388.60323 0 Loop time of 0.331883 on 1 procs for 550 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603001699 -388.603232066 -388.603232066 Force two-norm initial, final = 0.165772 8.39066e-07 Force max component initial, final = 0.135687 6.35229e-07 Final line search alpha, max atom move = 1 6.35229e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27932 | 0.27932 | 0.27932 | 0.0 | 84.16 Neigh | 0.0061057 | 0.0061057 | 0.0061057 | 0.0 | 1.84 Comm | 0.01112 | 0.01112 | 0.01112 | 0.0 | 3.35 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.14 Other | | 0.0348 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 780895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780895 -388.58946 -388.58946 -163.03516 -167.80932 -80.501315 -240.79486 -388.58946 0 780900 -388.58999 -388.58999 111.68853 219.66015 -66.406527 181.81195 -388.58999 0 781000 -388.59079 -388.59079 5.8352298 0.74838643 14.519586 2.2377169 -388.59079 0 781100 -388.59079 -388.59079 -0.52757888 -0.82268821 0.405374 -1.1654224 -388.59079 0 781200 -388.59079 -388.59079 -0.43142527 -0.31516124 -1.0983922 0.11927768 -388.59079 0 781300 -388.59079 -388.59079 0.090547228 -0.047301598 0.084812034 0.23413125 -388.59079 0 781400 -388.59079 -388.59079 0.0024225433 0.0054461118 0.0040040579 -0.0021825398 -388.59079 0 781500 -388.59079 -388.59079 -0.0028978486 -0.022069298 -0.0024910814 0.015866834 -388.59079 0 781600 -388.59079 -388.59079 -0.00018840595 -0.0027188 0.0016695933 0.00048398894 -388.59079 0 781606 -388.59079 -388.59079 -5.7210048e-05 -0.00087529875 0.00080139177 -9.7723165e-05 -388.59079 0 Loop time of 0.531784 on 1 procs for 711 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.589456278 -388.590789685 -388.590789685 Force two-norm initial, final = 0.37022 3.47866e-06 Force max component initial, final = 0.28877 1.04929e-06 Final line search alpha, max atom move = 1 1.04929e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41987 | 0.41987 | 0.41987 | 0.0 | 78.95 Neigh | 0.025815 | 0.025815 | 0.025815 | 0.0 | 4.85 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 3.15 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.13 Other | | 0.06852 | | | 12.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781606 -388.57406 -388.57406 -264.90053 -317.20458 -100.21152 -377.28549 -388.57406 0 781700 -388.57782 -388.57782 13.50515 -4.8162104 21.912692 23.418967 -388.57782 0 781800 -388.57793 -388.57793 8.7566723 -1.6130406 12.829656 15.053401 -388.57793 0 781900 -388.57797 -388.57797 4.3535376 4.2671156 0.126745 8.6667522 -388.57797 0 782000 -388.57801 -388.57801 -0.97675697 -0.75589196 -1.4640993 -0.71027964 -388.57801 0 782100 -388.57802 -388.57802 -2.2208133 -2.9358161 -3.1430008 -0.58362312 -388.57802 0 782200 -388.57802 -388.57802 -0.65839941 -1.2400763 -1.06745 0.33232806 -388.57802 0 782300 -388.57802 -388.57802 -0.24388002 -0.1284744 -0.2537298 -0.34943586 -388.57802 0 782400 -388.57802 -388.57802 -0.0024738731 -0.0015922894 -0.0027864786 -0.0030428513 -388.57802 0 782465 -388.57802 -388.57802 -0.0003908224 0.0035551779 -0.0067067179 0.0019790727 -388.57802 0 Loop time of 0.812029 on 1 procs for 859 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57405816 -388.578018403 -388.578018403 Force two-norm initial, final = 0.611519 9.41002e-06 Force max component initial, final = 0.452227 8.03066e-06 Final line search alpha, max atom move = 1 8.03066e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58297 | 0.58297 | 0.58297 | 0.0 | 71.79 Neigh | 0.11096 | 0.11096 | 0.11096 | 0.0 | 13.66 Comm | 0.034439 | 0.034439 | 0.034439 | 0.0 | 4.24 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.10 Other | | 0.08273 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782465 -388.56792 -388.56792 -352.39494 -408.90251 -120.60745 -527.67487 -388.56792 0 782500 -388.57641 -388.57641 -35.704159 85.41267 -168.62595 -23.899201 -388.57641 0 782600 -388.57876 -388.57876 13.344342 17.411887 10.651985 11.969155 -388.57876 0 782700 -388.57878 -388.57878 -2.5770346 -7.1538659 0.62461872 -1.2018565 -388.57878 0 782800 -388.57878 -388.57878 -0.70250086 -0.8200905 1.1478925 -2.4353046 -388.57878 0 782900 -388.57878 -388.57878 -0.087330028 0.027108268 -0.12782492 -0.16127343 -388.57878 0 783000 -388.57878 -388.57878 -0.1905751 -0.063585972 -0.23927451 -0.26886482 -388.57878 0 783100 -388.57878 -388.57878 -0.033463345 -0.059041596 -0.021146674 -0.020201765 -388.57878 0 783200 -388.57878 -388.57878 -0.0025865122 -0.0026698181 -0.0026361674 -0.0024535512 -388.57878 0 783300 -388.57878 -388.57878 1.1599598e-05 1.4521542e-05 9.2502334e-06 1.1027019e-05 -388.57878 0 783400 -388.57878 -388.57878 2.5075332e-08 3.0572303e-08 2.6487359e-08 1.8166334e-08 -388.57878 0 783475 -388.57878 -388.57878 2.7940235e-09 3.0768647e-09 2.6511143e-09 2.6540916e-09 -388.57878 0 Loop time of 0.676975 on 1 procs for 1010 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 = -388.567923085 -388.578783701 -388.578783701 Force two-norm initial, final = 0.825537 5.99444e-12 Force max component initial, final = 0.631918 3.67944e-12 Final line search alpha, max atom move = 1 3.67944e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55676 | 0.55676 | 0.55676 | 0.0 | 82.24 Neigh | 0.027001 | 0.027001 | 0.027001 | 0.0 | 3.99 Comm | 0.022821 | 0.022821 | 0.022821 | 0.0 | 3.37 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.13 Other | | 0.0693 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783475 -388.59355 -388.59355 -404.63552 -427.61292 -126.11973 -660.17392 -388.59355 0 783500 -388.60613 -388.60613 -237.80305 -96.05487 -252.59792 -364.75636 -388.60613 0 783600 -388.61329 -388.61329 22.070218 132.88166 -14.646707 -52.024302 -388.61329 0 783700 -388.61351 -388.61351 -1.2012746 -0.95674393 -0.71137247 -1.9357073 -388.61351 0 783800 -388.61352 -388.61352 -1.7631104 -2.618286 -0.44832518 -2.2227201 -388.61352 0 783900 -388.61352 -388.61352 0.042417378 0.21684246 0.12703366 -0.21662398 -388.61352 0 784000 -388.61352 -388.61352 -0.0011272419 -0.0094112682 -0.0021720767 0.0082016191 -388.61352 0 784100 -388.61352 -388.61352 -0.00044341416 -0.0073836428 0.00020891264 0.0058444877 -388.61352 0 784133 -388.61352 -388.61352 0.00014261537 0.00011857856 0.00071023749 -0.00040096995 -388.61352 0 Loop time of 0.667644 on 1 procs for 658 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.593545707 -388.613524424 -388.613524424 Force two-norm initial, final = 0.971735 1.01636e-06 Force max component initial, final = 0.789301 8.47093e-07 Final line search alpha, max atom move = 1 8.47093e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43882 | 0.43882 | 0.43882 | 0.0 | 65.73 Neigh | 0.086558 | 0.086558 | 0.086558 | 0.0 | 12.96 Comm | 0.029862 | 0.029862 | 0.029862 | 0.0 | 4.47 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.09 Other | | 0.1117 | | | 16.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 183 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784133 -388.66832 -388.66832 -381.85899 -350.90857 -150.01941 -644.64898 -388.66832 0 784200 -388.68068 -388.68068 -4.8448963 -6.6141443 -19.500897 11.580353 -388.68068 0 784300 -388.68144 -388.68144 34.553958 43.546084 44.308806 15.806985 -388.68144 0 784400 -388.68149 -388.68149 3.2595507 3.1995283 2.3311286 4.2479952 -388.68149 0 784500 -388.68149 -388.68149 -1.4256514 -4.089674 -9.3735878 9.1863077 -388.68149 0 784600 -388.68149 -388.68149 -0.07435119 -0.17679155 0.033801061 -0.080063081 -388.68149 0 784700 -388.68149 -388.68149 -0.053245878 -0.095166908 -0.046480225 -0.018090502 -388.68149 0 784800 -388.68149 -388.68149 -0.00088248742 0.00061970208 -0.001383778 -0.0018833863 -388.68149 0 784900 -388.68149 -388.68149 -4.0729279e-05 -0.0018216166 0.0018321706 -0.00013274184 -388.68149 0 784983 -388.68149 -388.68149 1.2748442e-06 1.4121881e-06 1.1215365e-06 1.2908079e-06 -388.68149 0 Loop time of 0.676895 on 1 procs for 850 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.668317455 -388.681494423 -388.681494423 Force two-norm initial, final = 0.921321 2.73012e-09 Force max component initial, final = 0.769171 1.68296e-09 Final line search alpha, max atom move = 1 1.68296e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50532 | 0.50532 | 0.50532 | 0.0 | 74.65 Neigh | 0.057441 | 0.057441 | 0.057441 | 0.0 | 8.49 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 3.23 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.11 Other | | 0.09136 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 169 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784983 -388.75809 -388.75809 -409.58873 -322.51995 -166.83148 -739.41476 -388.75809 0 785000 -388.76645 -388.76645 -151.12709 -184.77008 -168.55395 -100.05723 -388.76645 0 785100 -388.7698 -388.7698 -32.149494 -16.780441 -52.878172 -26.78987 -388.7698 0 785200 -388.76989 -388.76989 -1.3407198 -3.1388367 -1.9063124 1.0229896 -388.76989 0 785300 -388.76989 -388.76989 -1.4927122 -1.1842577 0.12371748 -3.4175963 -388.76989 0 785400 -388.76989 -388.76989 -0.14171691 -0.037073475 -0.4992214 0.11114414 -388.76989 0 785500 -388.76989 -388.76989 0.0086904809 0.01268863 0.011406426 0.0019763866 -388.76989 0 785576 -388.76989 -388.76989 -5.4732745e-05 -0.00019274516 -0.00029828984 0.00032683677 -388.76989 0 Loop time of 0.409136 on 1 procs for 593 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.758090146 -388.769890149 -388.769890149 Force two-norm initial, final = 1.01698 1.26654e-06 Force max component initial, final = 0.88124 3.89544e-07 Final line search alpha, max atom move = 1 3.89544e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30928 | 0.30928 | 0.30928 | 0.0 | 75.59 Neigh | 0.045541 | 0.045541 | 0.045541 | 0.0 | 11.13 Comm | 0.015015 | 0.015015 | 0.015015 | 0.0 | 3.67 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.11 Other | | 0.03873 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 129 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785576 -388.86464 -388.86464 -471.66447 -343.87444 -170.3553 -900.76369 -388.86464 0 785600 -388.87625 -388.87625 -347.82014 -309.17272 -409.83126 -324.45644 -388.87625 0 785700 -388.87754 -388.87754 -0.63403266 -1.540769 -0.2259761 -0.13535288 -388.87754 0 785800 -388.87755 -388.87755 0.014977748 -0.67673032 -0.029997402 0.75166097 -388.87755 0 785900 -388.87755 -388.87755 -0.0097666695 0.048335991 0.0068550367 -0.084491036 -388.87755 0 786000 -388.87755 -388.87755 -0.37721622 -0.40364841 -0.21752127 -0.51047898 -388.87755 0 786040 -388.87755 -388.87755 -0.043767231 -0.041340448 -0.057261236 -0.032700008 -388.87755 0 Loop time of 0.42779 on 1 procs for 464 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.864637665 -388.877551269 -388.877551269 Force two-norm initial, final = 1.2052 0.000102402 Force max component initial, final = 1.0725 6.81131e-05 Final line search alpha, max atom move = 1 6.81131e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3546 | 0.3546 | 0.3546 | 0.0 | 82.89 Neigh | 0.026322 | 0.026322 | 0.026322 | 0.0 | 6.15 Comm | 0.011941 | 0.011941 | 0.011941 | 0.0 | 2.79 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.10 Other | | 0.0344 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786040 -388.98636 -388.98636 -475.91594 -316.21058 -151.65486 -959.88239 -388.98636 0 786100 -388.99843 -388.99843 -26.914252 -15.525973 -28.490023 -36.726761 -388.99843 0 786200 -388.99892 -388.99892 -11.996999 -14.117441 -10.072682 -11.800876 -388.99892 0 786300 -388.99895 -388.99895 1.3166838 1.1942075 1.514746 1.2410979 -388.99895 0 786400 -388.99895 -388.99895 -0.1388181 1.2797951 -1.2817128 -0.41453652 -388.99895 0 786500 -388.99895 -388.99895 -0.49711478 -0.12707213 -0.84038042 -0.52389179 -388.99895 0 786600 -388.99895 -388.99895 -0.29193487 -0.53838714 -0.12281392 -0.21460354 -388.99895 0 786700 -388.99895 -388.99895 -0.1258757 -0.058915938 -0.24528731 -0.07342386 -388.99895 0 786800 -388.99895 -388.99895 -0.0017358441 -0.0012464106 -0.0023732034 -0.0015879182 -388.99895 0 786856 -388.99895 -388.99895 -0.010939046 -0.0063511938 -0.012322455 -0.014143488 -388.99895 0 Loop time of 0.624248 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986358153 -388.998950293 -388.998950293 Force two-norm initial, final = 1.25768 2.35676e-05 Force max component initial, final = 1.14181 1.68266e-05 Final line search alpha, max atom move = 1 1.68266e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49162 | 0.49162 | 0.49162 | 0.0 | 78.75 Neigh | 0.044517 | 0.044517 | 0.044517 | 0.0 | 7.13 Comm | 0.022123 | 0.022123 | 0.022123 | 0.0 | 3.54 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.13 Other | | 0.06501 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786856 -389.11588 -389.11588 -467.82645 -284.0035 -140.62807 -978.84779 -389.11588 0 786900 -389.12704 -389.12704 72.582769 98.840385 48.119656 70.788264 -389.12704 0 787000 -389.12768 -389.12768 -1.2710258 0.11736089 -0.51735229 -3.413086 -389.12768 0 787100 -389.12769 -389.12769 -3.5281247 -3.626751 -7.4061529 0.4485298 -389.12769 0 787200 -389.1277 -389.1277 -1.0872564 -2.2389623 -0.50139209 -0.52141477 -389.1277 0 787300 -389.1277 -389.1277 0.11823674 0.24376999 0.1016347 0.0093055494 -389.1277 0 787400 -389.1277 -389.1277 6.3956524e-05 -3.5734959e-05 1.205014e-05 0.00021555439 -389.1277 0 787455 -389.1277 -389.1277 -3.1598436e-05 -1.6195664e-05 -3.561443e-05 -4.2985214e-05 -389.1277 0 Loop time of 0.583269 on 1 procs for 599 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.115876761 -389.127699964 -389.127699964 Force two-norm initial, final = 1.26609 7.94286e-08 Force max component initial, final = 1.16338 5.10971e-08 Final line search alpha, max atom move = 1 5.10971e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46962 | 0.46962 | 0.46962 | 0.0 | 80.51 Neigh | 0.048006 | 0.048006 | 0.048006 | 0.0 | 8.23 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 2.98 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.11 Other | | 0.04745 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787455 -389.24512 -389.24512 -379.58959 -175.82971 -100.69871 -862.24035 -389.24512 0 787500 -389.25362 -389.25362 -60.677341 -72.580663 -74.351617 -35.099742 -389.25362 0 787600 -389.25398 -389.25398 0.17655102 0.24740556 -0.028380109 0.31062762 -389.25398 0 787700 -389.25398 -389.25398 -1.3329334 -2.5614318 -0.83566703 -0.6017012 -389.25398 0 787800 -389.25398 -389.25398 -0.11993631 -0.12301668 -0.12279371 -0.11399854 -389.25398 0 787900 -389.25398 -389.25398 -5.2628827e-05 -6.4251504e-05 -3.0899703e-05 -6.2735274e-05 -389.25398 0 788000 -389.25398 -389.25398 1.6848298e-08 -1.435501e-08 1.3278027e-07 -6.7880365e-08 -389.25398 0 788069 -389.25398 -389.25398 1.2043174e-10 7.2620618e-10 7.3437007e-11 -4.3834796e-10 -389.25398 0 Loop time of 0.489141 on 1 procs for 614 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245115111 -389.253978865 -389.253978865 Force two-norm initial, final = 1.09455 2.6038e-12 Force max component initial, final = 1.024 8.61775e-13 Final line search alpha, max atom move = 1 8.61775e-13 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37312 | 0.37312 | 0.37312 | 0.0 | 76.28 Neigh | 0.047466 | 0.047466 | 0.047466 | 0.0 | 9.70 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 3.64 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.14 Other | | 0.04995 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 110 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788069 -389.35929 -389.35929 -279.39558 -61.03787 -70.159203 -706.98966 -389.35929 0 788100 -389.36495 -389.36495 -6.1733845 8.3866809 -2.1623958 -24.744439 -389.36495 0 788200 -389.36533 -389.36533 -7.8422764 -8.229674 -4.6896568 -10.607498 -389.36533 0 788300 -389.36535 -389.36535 0.48580425 -0.36942346 0.3624388 1.4643974 -389.36535 0 788400 -389.36535 -389.36535 0.17250445 0.45651548 0.024927533 0.036070338 -389.36535 0 788500 -389.36536 -389.36536 -0.081549685 0.015262046 -0.069496528 -0.19041457 -389.36536 0 788600 -389.36536 -389.36536 -0.011319136 -0.043217472 0.0082296752 0.0010303895 -389.36536 0 788700 -389.36536 -389.36536 -0.065597287 -0.08026025 -0.087456335 -0.029075277 -389.36536 0 788800 -389.36536 -389.36536 0.0045716428 -0.044127122 -0.037569175 0.095411225 -389.36536 0 788815 -389.36536 -389.36536 -0.027292742 -0.026364773 -0.031687646 -0.023825809 -389.36536 0 Loop time of 0.640649 on 1 procs for 746 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359294628 -389.365355245 -389.365355245 Force two-norm initial, final = 0.884416 5.73412e-05 Force max component initial, final = 0.839165 3.75986e-05 Final line search alpha, max atom move = 1 3.75986e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5206 | 0.5206 | 0.5206 | 0.0 | 81.26 Neigh | 0.043297 | 0.043297 | 0.043297 | 0.0 | 6.76 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 3.08 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.12 Other | | 0.05611 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788815 -389.44781 -389.44781 -177.24771 35.539322 -40.088483 -527.19398 -389.44781 0 788900 -389.45133 -389.45133 1.4563987 8.452647 -2.4171184 -1.6663326 -389.45133 0 789000 -389.45137 -389.45137 3.3334413 6.2190763 -1.9933528 5.7746006 -389.45137 0 789100 -389.45138 -389.45138 2.4717354 4.3064479 4.14213 -1.0333716 -389.45138 0 789200 -389.45138 -389.45138 0.024066142 -0.12981593 0.17637069 0.025643667 -389.45138 0 789300 -389.45138 -389.45138 -0.0010880884 -0.0011772698 -0.0010135382 -0.0010734571 -389.45138 0 789400 -389.45138 -389.45138 -5.798212e-05 -2.2644847e-05 -0.00010714624 -4.4155268e-05 -389.45138 0 789500 -389.45138 -389.45138 -1.7537008e-08 1.2439634e-07 -4.7585932e-08 -1.2942143e-07 -389.45138 0 789600 -389.45138 -389.45138 2.0004945e-09 4.5897605e-08 -2.5307179e-09 -3.7365404e-08 -389.45138 0 789699 -389.45138 -389.45138 -1.1348479e-09 -9.7128965e-10 -8.1008244e-10 -1.6231715e-09 -389.45138 0 Loop time of 0.664919 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447812178 -389.451384944 -389.451384944 Force two-norm initial, final = 0.658618 3.61484e-12 Force max component initial, final = 0.625522 1.92649e-12 Final line search alpha, max atom move = 1 1.92649e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52684 | 0.52684 | 0.52684 | 0.0 | 79.23 Neigh | 0.043935 | 0.043935 | 0.043935 | 0.0 | 6.61 Comm | 0.023542 | 0.023542 | 0.023542 | 0.0 | 3.54 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.14 Other | | 0.06956 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789699 -389.50456 -389.50456 -101.90545 41.197389 0.99168617 -347.90542 -389.50456 0 789700 -389.50465 -389.50465 125.96097 176.84899 158.93813 42.095786 -389.50465 0 789800 -389.50626 -389.50626 0.13446985 -0.80318744 -0.059867226 1.2664642 -389.50626 0 789900 -389.50626 -389.50626 -0.40594807 -1.1882396 -0.28905971 0.25945508 -389.50626 0 790000 -389.50626 -389.50626 -0.17738487 -0.11948594 -0.14955113 -0.26311754 -389.50626 0 790100 -389.50626 -389.50626 0.094685788 -0.44879381 0.29052753 0.44232365 -389.50626 0 790200 -389.50626 -389.50626 0.00071615939 0.001311799 -0.0020600271 0.0028967062 -389.50626 0 790230 -389.50626 -389.50626 0.0023359395 0.0022226319 0.0023952386 0.0023899479 -389.50626 0 Loop time of 0.396779 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504561251 -389.506263551 -389.506263551 Force two-norm initial, final = 0.436618 5.72056e-06 Force max component initial, final = 0.4127 2.84089e-06 Final line search alpha, max atom move = 1 2.84089e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31953 | 0.31953 | 0.31953 | 0.0 | 80.53 Neigh | 0.019301 | 0.019301 | 0.019301 | 0.0 | 4.86 Comm | 0.013877 | 0.013877 | 0.013877 | 0.0 | 3.50 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.14 Other | | 0.04342 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790230 -389.52854 -389.52854 -1.3632695 40.169351 50.421231 -94.680391 -389.52854 0 790300 -389.52866 -389.52866 -0.51893148 1.2717971 0.16913191 -2.9977234 -389.52866 0 790400 -389.52866 -389.52866 0.68634693 0.026023905 1.4084786 0.62453831 -389.52866 0 790500 -389.52866 -389.52866 0.60943636 1.3027144 0.70726228 -0.18166764 -389.52866 0 790600 -389.52866 -389.52866 -2.2515486 -2.0403365 -2.7994645 -1.9148447 -389.52866 0 790700 -389.52866 -389.52866 -0.0068333398 0.001624169 0.010272528 -0.032396717 -389.52866 0 790800 -389.52866 -389.52866 -0.0003055476 -0.00031275351 -0.0002662736 -0.0003376157 -389.52866 0 790821 -389.52866 -389.52866 2.3022315e-05 3.6772479e-05 1.7335005e-05 1.4959459e-05 -389.52866 0 Loop time of 0.478723 on 1 procs for 591 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.528536113 -389.528658662 -389.528658662 Force two-norm initial, final = 0.140326 1.03592e-07 Force max component initial, final = 0.112299 4.36125e-08 Final line search alpha, max atom move = 1 4.36125e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41303 | 0.41303 | 0.41303 | 0.0 | 86.28 Neigh | 0.00315 | 0.00315 | 0.00315 | 0.0 | 0.66 Comm | 0.014017 | 0.014017 | 0.014017 | 0.0 | 2.93 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.13 Other | | 0.04777 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 790821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790821 -389.52201 -389.52201 102.7295 46.978746 96.859543 164.3502 -389.52201 0 790900 -389.52243 -389.52243 -2.3577476 3.1079958 -5.752525 -4.4287137 -389.52243 0 791000 -389.52243 -389.52243 -0.11757311 0.013957153 -0.16265987 -0.2040166 -389.52243 0 791100 -389.52243 -389.52243 -0.076314199 -0.022395292 -0.090847491 -0.11569981 -389.52243 0 791200 -389.52243 -389.52243 -0.016529558 0.0049973644 -0.043711927 -0.010874113 -389.52243 0 791300 -389.52243 -389.52243 -3.9670717e-07 4.8660485e-05 -4.0347349e-05 -9.5032581e-06 -389.52243 0 791400 -389.52243 -389.52243 -1.1576595e-08 -1.4793834e-07 2.4059501e-07 -1.2738646e-07 -389.52243 0 791457 -389.52243 -389.52243 7.314915e-08 3.7575333e-08 4.9714431e-08 1.3215769e-07 -389.52243 0 Loop time of 0.461181 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522007214 -389.522428275 -389.522428275 Force two-norm initial, final = 0.243664 1.74416e-10 Force max component initial, final = 0.194934 1.56754e-10 Final line search alpha, max atom move = 1 1.56754e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38383 | 0.38383 | 0.38383 | 0.0 | 83.23 Neigh | 0.0099549 | 0.0099549 | 0.0099549 | 0.0 | 2.16 Comm | 0.015573 | 0.015573 | 0.015573 | 0.0 | 3.38 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.03 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.14 Other | | 0.05105 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 791457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791457 -389.49549 -389.49549 105.00413 -30.069465 104.946 240.13584 -389.49549 0 791500 -389.49624 -389.49624 -1.9193829 -3.0847719 8.3949027 -11.06828 -389.49624 0 791600 -389.49626 -389.49626 0.90672171 0.66851279 -0.71069799 2.7623503 -389.49626 0 791700 -389.49626 -389.49626 0.60649097 -0.039789683 1.5249542 0.33430838 -389.49626 0 791800 -389.49626 -389.49626 0.28172463 0.27076136 0.39953388 0.17487865 -389.49626 0 791900 -389.49626 -389.49626 0.002053542 0.017485131 -0.012229342 0.00090483725 -389.49626 0 792000 -389.49626 -389.49626 6.2196844e-05 0.00010352966 9.8494327e-06 7.3211444e-05 -389.49626 0 792031 -389.49626 -389.49626 -5.6354857e-06 -1.9124675e-06 -1.0102997e-05 -4.8909928e-06 -389.49626 0 Loop time of 0.543462 on 1 procs for 574 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.495489664 -389.496260856 -389.496260856 Force two-norm initial, final = 0.327299 2.41585e-08 Force max component initial, final = 0.284859 1.19854e-08 Final line search alpha, max atom move = 1 1.19854e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41809 | 0.41809 | 0.41809 | 0.0 | 76.93 Neigh | 0.011719 | 0.011719 | 0.011719 | 0.0 | 2.16 Comm | 0.013333 | 0.013333 | 0.013333 | 0.0 | 2.45 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.10 Other | | 0.09969 | | | 18.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 792031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792031 -389.45666 -389.45666 69.809437 -108.58147 78.392284 239.6175 -389.45666 0 792100 -389.45736 -389.45736 6.4658364 16.053104 5.2254612 -1.8810559 -389.45736 0 792200 -389.45737 -389.45737 2.7059419 2.6985533 4.9648675 0.45440503 -389.45737 0 792300 -389.45737 -389.45737 0.82887514 2.7933478 -0.19135748 -0.11536489 -389.45737 0 792400 -389.45738 -389.45738 -0.081996584 -0.016257088 -0.086211354 -0.14352131 -389.45738 0 792500 -389.45738 -389.45738 -0.13351583 -0.077606681 -0.081686449 -0.24125437 -389.45738 0 792600 -389.45738 -389.45738 -0.056938137 -0.093227442 -0.15491372 0.077326749 -389.45738 0 792700 -389.45738 -389.45738 -0.0096704156 -0.015713762 -0.012447819 -0.00084966648 -389.45738 0 792800 -389.45738 -389.45738 -8.4981458e-07 -9.1801914e-06 7.207872e-06 -5.7712438e-07 -389.45738 0 792830 -389.45738 -389.45738 1.4048083e-05 1.1103289e-05 1.9405061e-05 1.16359e-05 -389.45738 0 Loop time of 1.01979 on 1 procs for 799 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456660193 -389.457375408 -389.457375408 Force two-norm initial, final = 0.338328 3.39125e-08 Force max component initial, final = 0.28428 2.30228e-08 Final line search alpha, max atom move = 1 2.30228e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88027 | 0.88027 | 0.88027 | 0.0 | 86.32 Neigh | 0.03381 | 0.03381 | 0.03381 | 0.0 | 3.32 Comm | 0.019319 | 0.019319 | 0.019319 | 0.0 | 1.89 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.08 Other | | 0.08541 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792830 -389.41207 -389.41207 28.265958 -164.9886 38.341479 211.445 -389.41207 0 792900 -389.4126 -389.4126 -1.3962564 -0.25269619 -3.3663395 -0.56973342 -389.4126 0 793000 -389.41261 -389.41261 -0.015272426 0.0066384922 -0.022932012 -0.02952376 -389.41261 0 793100 -389.41261 -389.41261 -0.00015841322 -0.00086828871 -0.00019452741 0.00058757646 -389.41261 0 793200 -389.41261 -389.41261 1.028769e-06 0.00038475965 0.00043093015 -0.0008126035 -389.41261 0 793221 -389.41261 -389.41261 -7.396985e-05 -7.3133739e-05 -7.4622463e-05 -7.4153349e-05 -389.41261 0 Loop time of 0.278196 on 1 procs for 391 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412070604 -389.412605956 -389.412605956 Force two-norm initial, final = 0.33077 1.63767e-07 Force max component initial, final = 0.250876 8.85391e-08 Final line search alpha, max atom move = 1 8.85391e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2277 | 0.2277 | 0.2277 | 0.0 | 81.85 Neigh | 0.01052 | 0.01052 | 0.01052 | 0.0 | 3.78 Comm | 0.0095313 | 0.0095313 | 0.0095313 | 0.0 | 3.43 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.14 Other | | 0.02995 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 793221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793221 -389.36734 -389.36734 28.728506 -130.87125 9.0084212 208.04835 -389.36734 0 793300 -389.3678 -389.3678 3.4888764 3.8078312 0.12766929 6.5311288 -389.3678 0 793400 -389.3678 -389.3678 0.36228063 0.73967643 0.11148233 0.23568314 -389.3678 0 793500 -389.36781 -389.36781 0.5079641 0.12032933 0.27819779 1.1253652 -389.36781 0 793600 -389.36781 -389.36781 -0.038224777 -0.021337744 -0.097441936 0.0041053478 -389.36781 0 793700 -389.36781 -389.36781 -0.092761732 -0.058298661 -0.079966463 -0.14002007 -389.36781 0 793800 -389.36781 -389.36781 -0.00073943706 0.00025481274 -0.0011150424 -0.0013580815 -389.36781 0 793892 -389.36781 -389.36781 -0.0010293984 -0.0016279886 -0.0015000459 3.9839311e-05 -389.36781 0 Loop time of 0.47956 on 1 procs for 671 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367338428 -389.367805722 -389.367805722 Force two-norm initial, final = 0.300646 2.67298e-06 Force max component initial, final = 0.246852 1.93201e-06 Final line search alpha, max atom move = 1 1.93201e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39756 | 0.39756 | 0.39756 | 0.0 | 82.90 Neigh | 0.013152 | 0.013152 | 0.013152 | 0.0 | 2.74 Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 3.33 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.14 Other | | 0.05211 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793892 -389.32631 -389.32631 59.39146 -46.364499 3.9877488 220.55113 -389.32631 0 793900 -389.32662 -389.32662 86.7603 116.3262 97.606884 46.347814 -389.32662 0 794000 -389.32677 -389.32677 -0.81891149 -0.83490764 -0.76835954 -0.85346729 -389.32677 0 794100 -389.32677 -389.32677 0.014760446 0.24326774 0.10601584 -0.30500224 -389.32677 0 794200 -389.32677 -389.32677 -0.092573987 0.0087375015 0.016068546 -0.30252801 -389.32677 0 794300 -389.32677 -389.32677 0.010665842 0.036049534 0.0059060408 -0.0099580494 -389.32677 0 794400 -389.32677 -389.32677 0.016551619 0.010184189 -0.058493564 0.097964233 -389.32677 0 794500 -389.32677 -389.32677 0.0098600837 0.023223172 0.0061187986 0.00023828075 -389.32677 0 794600 -389.32677 -389.32677 3.3754295e-05 -0.0062266328 0.0062435039 8.4391726e-05 -389.32677 0 794700 -389.32677 -389.32677 9.9192704e-07 -2.5587773e-07 1.9781119e-06 1.2535469e-06 -389.32677 0 794800 -389.32677 -389.32677 -4.6351482e-09 5.254925e-09 -4.6735641e-09 -1.4486806e-08 -389.32677 0 794848 -389.32677 -389.32677 4.8465831e-09 3.8767842e-09 4.4984654e-09 6.1644996e-09 -389.32677 0 Loop time of 0.670953 on 1 procs for 956 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326311594 -389.326771631 -389.326771631 Force two-norm initial, final = 0.276493 1.11277e-11 Force max component initial, final = 0.261694 7.31335e-12 Final line search alpha, max atom move = 1 7.31335e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55469 | 0.55469 | 0.55469 | 0.0 | 82.67 Neigh | 0.022024 | 0.022024 | 0.022024 | 0.0 | 3.28 Comm | 0.022147 | 0.022147 | 0.022147 | 0.0 | 3.30 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.14 Other | | 0.07096 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794848 -389.2919 -389.2919 81.449553 13.965766 7.5859928 222.7969 -389.2919 0 794900 -389.2923 -389.2923 -4.0823173 -4.0324483 -3.6424165 -4.5720871 -389.2923 0 795000 -389.29231 -389.29231 -0.0026301341 -0.051902491 0.22331361 -0.17930152 -389.29231 0 795100 -389.29231 -389.29231 -0.0021991639 0.0059264749 -0.00046484377 -0.012059123 -389.29231 0 795200 -389.29231 -389.29231 -0.0036352634 -0.00060296685 0.0092002632 -0.019503087 -389.29231 0 795300 -389.29231 -389.29231 -0.0010347775 -0.0010299726 -0.0010952532 -0.00097910678 -389.29231 0 795400 -389.29231 -389.29231 -4.2790979e-08 -2.1577755e-06 -2.2961015e-07 2.2590128e-06 -389.29231 0 795500 -389.29231 -389.29231 2.7901628e-08 5.6382637e-10 1.8677461e-07 -1.0363355e-07 -389.29231 0 795600 -389.29231 -389.29231 1.5143708e-09 3.0921175e-09 2.7451525e-09 -1.2941577e-09 -389.29231 0 795641 -389.29231 -389.29231 -3.0040979e-09 7.8120254e-09 3.0424321e-09 -1.9866751e-08 -389.29231 0 Loop time of 0.55195 on 1 procs for 793 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.291898285 -389.292314871 -389.292314871 Force two-norm initial, final = 0.27227 2.58467e-11 Force max component initial, final = 0.264379 2.35721e-11 Final line search alpha, max atom move = 1 2.35721e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45627 | 0.45627 | 0.45627 | 0.0 | 82.66 Neigh | 0.014233 | 0.014233 | 0.014233 | 0.0 | 2.58 Comm | 0.018128 | 0.018128 | 0.018128 | 0.0 | 3.28 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.14 Other | | 0.06244 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795641 -389.2663 -389.2663 100.9569 58.193989 19.663268 225.01344 -389.2663 0 795700 -389.26667 -389.26667 -0.78081079 -1.6577734 -0.37606925 -0.3085897 -389.26667 0 795800 -389.26668 -389.26668 -1.4517402 -0.66081537 -2.3775169 -1.3168883 -389.26668 0 795900 -389.26668 -389.26668 -1.0115073 -0.24177043 -1.8731624 -0.91958893 -389.26668 0 796000 -389.26668 -389.26668 0.49909724 0.491888 0.49236758 0.51303614 -389.26668 0 796100 -389.26668 -389.26668 -0.012200163 0.04930072 -0.091409141 0.0055079308 -389.26668 0 796200 -389.26668 -389.26668 -0.00033826645 -0.00018942144 -0.00041443032 -0.00041094759 -389.26668 0 796300 -389.26668 -389.26668 -4.2329027e-07 -2.5172985e-06 2.7093363e-06 -1.4619086e-06 -389.26668 0 796400 -389.26668 -389.26668 -6.0784784e-07 -7.3934179e-07 -5.3306158e-07 -5.5114015e-07 -389.26668 0 796500 -389.26668 -389.26668 -6.0883152e-08 -5.0342795e-08 -6.6952984e-08 -6.5353679e-08 -389.26668 0 796515 -389.26668 -389.26668 3.4442834e-10 4.2834281e-09 1.4706691e-08 -1.7956834e-08 -389.26668 0 Loop time of 0.839414 on 1 procs for 874 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266304344 -389.266679014 -389.266679014 Force two-norm initial, final = 0.281925 2.92456e-11 Force max component initial, final = 0.267038 2.1309e-11 Final line search alpha, max atom move = 1 2.1309e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71286 | 0.71286 | 0.71286 | 0.0 | 84.92 Neigh | 0.017762 | 0.017762 | 0.017762 | 0.0 | 2.12 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 2.58 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.11 Other | | 0.08605 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796515 -389.24873 -389.24873 95.711517 53.238553 20.661878 213.23412 -389.24873 0 796600 -389.24903 -389.24903 1.1179374 0.20951789 0.99130889 2.1529855 -389.24903 0 796700 -389.24903 -389.24903 0.35191806 0.49700816 0.2631049 0.2956411 -389.24903 0 796800 -389.24903 -389.24903 0.023733112 0.021515285 0.025936267 0.023747786 -389.24903 0 796900 -389.24903 -389.24903 0.010083948 0.0071130522 0.0020069607 0.02113183 -389.24903 0 797000 -389.24903 -389.24903 0.00035701504 0.00011274882 0.00081218617 0.00014611015 -389.24903 0 797085 -389.24903 -389.24903 -2.0300396e-05 -4.2343085e-05 2.2070915e-05 -4.0629017e-05 -389.24903 0 Loop time of 0.419508 on 1 procs for 570 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248734967 -389.24902808 -389.24902808 Force two-norm initial, final = 0.26508 7.7643e-08 Force max component initial, final = 0.253094 5.02635e-08 Final line search alpha, max atom move = 1 5.02635e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34056 | 0.34056 | 0.34056 | 0.0 | 81.18 Neigh | 0.017973 | 0.017973 | 0.017973 | 0.0 | 4.28 Comm | 0.014491 | 0.014491 | 0.014491 | 0.0 | 3.45 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.14 Other | | 0.04581 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797085 -389.23765 -389.23765 52.079778 -10.928903 -2.3895056 169.55774 -389.23765 0 797100 -389.23776 -389.23776 35.518125 59.877947 45.938589 0.73783959 -389.23776 0 797200 -389.23781 -389.23781 2.4243238 4.3386348 3.9666706 -1.0323341 -389.23781 0 797300 -389.23781 -389.23781 1.1402717 0.0027277255 1.0929666 2.3251209 -389.23781 0 797400 -389.23781 -389.23781 0.51039153 0.25780545 0.2063115 1.0670576 -389.23781 0 797500 -389.23781 -389.23781 -0.024331046 -0.19526204 -0.15965284 0.28192174 -389.23781 0 797600 -389.23781 -389.23781 -0.16381772 -0.21024676 -0.21410284 -0.067103558 -389.23781 0 797651 -389.23781 -389.23781 0.044287036 0.030418584 0.033990004 0.06845252 -389.23781 0 Loop time of 0.407518 on 1 procs for 566 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237648569 -389.237809661 -389.237809661 Force two-norm initial, final = 0.202777 0.000125676 Force max component initial, final = 0.201281 8.12493e-05 Final line search alpha, max atom move = 1 8.12493e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32053 | 0.32053 | 0.32053 | 0.0 | 78.65 Neigh | 0.016516 | 0.016516 | 0.016516 | 0.0 | 4.05 Comm | 0.02739 | 0.02739 | 0.02739 | 0.0 | 6.72 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.13 Other | | 0.04243 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797651 -389.23309 -389.23309 23.673979 -50.743699 -17.738107 139.50374 -389.23309 0 797700 -389.23321 -389.23321 -0.45487421 1.5972538 -0.10094336 -2.8609331 -389.23321 0 797800 -389.23322 -389.23322 0.76669502 1.0681744 -0.2605242 1.4924349 -389.23322 0 797900 -389.23322 -389.23322 0.011155192 0.14097128 -0.089089722 -0.018415987 -389.23322 0 798000 -389.23322 -389.23322 -0.10580651 -0.13168669 -0.14223235 -0.043500491 -389.23322 0 798087 -389.23322 -389.23322 0.011829862 0.012817864 0.012592809 0.010078913 -389.23322 0 Loop time of 0.339118 on 1 procs for 436 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233089663 -389.233215624 -389.233215624 Force two-norm initial, final = 0.178751 2.47257e-05 Force max component initial, final = 0.165618 1.52194e-05 Final line search alpha, max atom move = 1 1.52194e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27732 | 0.27732 | 0.27732 | 0.0 | 81.78 Neigh | 0.013601 | 0.013601 | 0.013601 | 0.0 | 4.01 Comm | 0.011563 | 0.011563 | 0.011563 | 0.0 | 3.41 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.13 Other | | 0.03612 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 798087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798087 -389.23777 -389.23777 28.565707 -46.159315 -6.2828137 138.13925 -389.23777 0 798100 -389.23787 -389.23787 -10.389409 -21.214862 -12.368874 2.415508 -389.23787 0 798200 -389.23792 -389.23792 -1.6642951 -1.4312755 -0.59229452 -2.9693153 -389.23792 0 798300 -389.23792 -389.23792 -0.25887196 -0.23701289 0.061283682 -0.60088668 -389.23792 0 798400 -389.23792 -389.23792 -0.020910651 0.0028437394 -0.049434539 -0.016141154 -389.23792 0 798500 -389.23792 -389.23792 -0.018487694 -0.026070895 -0.020252285 -0.009139901 -389.23792 0 798600 -389.23792 -389.23792 -2.1183111e-05 -1.927641e-05 -2.3941747e-05 -2.0331176e-05 -389.23792 0 798700 -389.23792 -389.23792 -1.4742338e-06 -1.1913629e-06 -1.8295176e-06 -1.4018208e-06 -389.23792 0 798743 -389.23792 -389.23792 -3.2092892e-08 -2.6121344e-08 -4.2179809e-08 -2.7977522e-08 -389.23792 0 Loop time of 0.569801 on 1 procs for 656 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237768637 -389.237916428 -389.237916428 Force two-norm initial, final = 0.175651 7.22051e-11 Force max component initial, final = 0.164006 5.00832e-11 Final line search alpha, max atom move = 1 5.00832e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47706 | 0.47706 | 0.47706 | 0.0 | 83.72 Neigh | 0.0099227 | 0.0099227 | 0.0099227 | 0.0 | 1.74 Comm | 0.031252 | 0.031252 | 0.031252 | 0.0 | 5.48 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.11 Other | | 0.05081 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 798743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798743 -389.25229 -389.25229 45.655387 -4.9624036 10.370545 131.55802 -389.25229 0 798800 -389.25244 -389.25244 -10.946072 -14.581681 -14.212284 -4.044251 -389.25244 0 798900 -389.25245 -389.25245 0.002052859 -0.0069930509 -0.0027855699 0.015937198 -389.25245 0 799000 -389.25245 -389.25245 -0.015714036 -0.010823091 -0.015872618 -0.020446397 -389.25245 0 799100 -389.25245 -389.25245 4.6061599e-07 2.6537153e-05 -5.8794392e-05 3.3639087e-05 -389.25245 0 799200 -389.25245 -389.25245 -2.0024698e-08 -3.853839e-08 1.8573519e-07 -2.072709e-07 -389.25245 0 799300 -389.25245 -389.25245 4.0014908e-12 9.9202639e-10 2.0992998e-10 -1.1899519e-09 -389.25245 0 799335 -389.25245 -389.25245 2.6821768e-09 1.8221392e-09 1.7697721e-09 4.4546191e-09 -389.25245 0 Loop time of 0.430046 on 1 procs for 592 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 = -389.252294347 -389.252450163 -389.252450163 Force two-norm initial, final = 0.160897 6.27559e-12 Force max component initial, final = 0.156201 5.2885e-12 Final line search alpha, max atom move = 1 5.2885e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34818 | 0.34818 | 0.34818 | 0.0 | 80.96 Neigh | 0.029912 | 0.029912 | 0.029912 | 0.0 | 6.96 Comm | 0.012684 | 0.012684 | 0.012684 | 0.0 | 2.95 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.12 Other | | 0.03862 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799335 -389.27478 -389.27478 71.033996 56.164288 23.323908 133.61379 -389.27478 0 799400 -389.27494 -389.27494 -0.040061278 0.1462814 -0.097648731 -0.1688165 -389.27494 0 799500 -389.27494 -389.27494 -0.59431558 -0.20219951 -0.89507205 -0.68567519 -389.27494 0 799600 -389.27494 -389.27494 -0.10735488 -0.1332067 -0.062932545 -0.12592539 -389.27494 0 799700 -389.27494 -389.27494 0.0016417171 0.01186056 -0.011055523 0.004120115 -389.27494 0 799800 -389.27494 -389.27494 2.4869367e-06 1.248913e-05 -3.5793748e-06 -1.4489448e-06 -389.27494 0 799900 -389.27494 -389.27494 1.2329607e-05 2.4197033e-05 -1.0879345e-07 1.2900582e-05 -389.27494 0 800000 -389.27494 -389.27494 1.2151362e-08 -1.2193678e-08 4.2215609e-08 6.4321545e-09 -389.27494 0 800100 -389.27494 -389.27494 -2.9419655e-09 4.5542623e-09 -1.0458202e-08 -2.9219574e-09 -389.27494 0 800131 -389.27494 -389.27494 2.3594267e-09 2.5852605e-09 3.6100144e-09 8.8300525e-10 -389.27494 0 Loop time of 0.566825 on 1 procs for 796 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274780348 -389.274940288 -389.274940288 Force two-norm initial, final = 0.178259 8.2257e-12 Force max component initial, final = 0.158654 4.28725e-12 Final line search alpha, max atom move = 1 4.28725e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47577 | 0.47577 | 0.47577 | 0.0 | 83.94 Neigh | 0.007997 | 0.007997 | 0.007997 | 0.0 | 1.41 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 2.78 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.12 Other | | 0.06648 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800131 -389.303 -389.303 84.207514 117.60113 24.459779 110.56163 -389.303 0 800200 -389.30312 -389.30312 -2.2958251 -3.7465577 0.6825747 -3.8234922 -389.30312 0 800300 -389.30313 -389.30313 0.22934676 0.35425683 0.59511731 -0.26133386 -389.30313 0 800400 -389.30313 -389.30313 0.0026612866 0.0031210739 0.0024741789 0.002388607 -389.30313 0 800415 -389.30313 -389.30313 -0.043075637 -0.033926915 -0.049758028 -0.045541967 -389.30313 0 Loop time of 0.191161 on 1 procs for 284 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303001583 -389.303130938 -389.303130938 Force two-norm initial, final = 0.196965 8.99522e-05 Force max component initial, final = 0.139656 5.91012e-05 Final line search alpha, max atom move = 1 5.91012e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14759 | 0.14759 | 0.14759 | 0.0 | 77.21 Neigh | 0.018142 | 0.018142 | 0.018142 | 0.0 | 9.49 Comm | 0.0065293 | 0.0065293 | 0.0065293 | 0.0 | 3.42 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.13 Other | | 0.01858 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 800415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800415 -389.33288 -389.33288 40.953831 86.234824 11.771127 24.855541 -389.33288 0 800500 -389.33299 -389.33299 -0.45368046 -0.82678505 0.55134132 -1.0855976 -389.33299 0 800600 -389.33299 -389.33299 -0.03064743 -0.26411016 0.078197201 0.093970669 -389.33299 0 800700 -389.33299 -389.33299 -0.073416452 -0.075247982 -0.065155367 -0.079846007 -389.33299 0 800800 -389.33299 -389.33299 -0.00063239337 -0.00057835594 -0.00070419606 -0.00061462812 -389.33299 0 800900 -389.33299 -389.33299 1.1583483e-07 5.1160352e-07 -4.7341643e-07 3.0931742e-07 -389.33299 0 801000 -389.33299 -389.33299 -2.0956896e-09 -3.9010853e-09 4.1605548e-09 -6.5465382e-09 -389.33299 0 801021 -389.33299 -389.33299 -3.7326118e-09 -2.6355565e-09 -5.9000567e-09 -2.6622223e-09 -389.33299 0 Loop time of 0.379322 on 1 procs for 606 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332883084 -389.332993927 -389.332993927 Force two-norm initial, final = 0.115013 1.0776e-11 Force max component initial, final = 0.102421 7.00804e-12 Final line search alpha, max atom move = 1 7.00804e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32269 | 0.32269 | 0.32269 | 0.0 | 85.07 Neigh | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.32 Comm | 0.012681 | 0.012681 | 0.012681 | 0.0 | 3.34 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.15 Other | | 0.04208 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801021 -389.35842 -389.35842 -8.9160877 25.457307 -5.9421753 -46.263395 -389.35842 0 801100 -389.35859 -389.35859 -2.1580281 -3.3140269 -3.0082266 -0.15183089 -389.35859 0 801200 -389.35859 -389.35859 -1.2347639 -1.3151931 -2.2665316 -0.12256711 -389.35859 0 801300 -389.35859 -389.35859 -0.81592938 -0.32624502 -1.5452454 -0.57629767 -389.35859 0 801400 -389.35859 -389.35859 -0.0071262704 0.015106701 -0.02008097 -0.016404543 -389.35859 0 801500 -389.35859 -389.35859 -0.00055139074 -0.0095956604 0.026091636 -0.018150148 -389.35859 0 801600 -389.35859 -389.35859 -2.1416772e-06 2.7852181e-05 -1.0875407e-05 -2.3401806e-05 -389.35859 0 801700 -389.35859 -389.35859 9.7993964e-07 3.3760448e-06 3.1307051e-07 -7.492964e-07 -389.35859 0 801800 -389.35859 -389.35859 -1.3134016e-08 -9.056393e-09 -1.6175654e-08 -1.417e-08 -389.35859 0 801900 -389.35859 -389.35859 2.9423666e-09 4.4159774e-09 3.5364928e-09 8.746297e-10 -389.35859 0 801926 -389.35859 -389.35859 -1.6380505e-09 -1.2712846e-09 -1.5732351e-09 -2.0696317e-09 -389.35859 0 Loop time of 0.66121 on 1 procs for 905 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358418247 -389.358591146 -389.358591146 Force two-norm initial, final = 0.0780456 4.44669e-12 Force max component initial, final = 0.0549498 2.45835e-12 Final line search alpha, max atom move = 1 2.45835e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57253 | 0.57253 | 0.57253 | 0.0 | 86.59 Neigh | 0.0076027 | 0.0076027 | 0.0076027 | 0.0 | 1.15 Comm | 0.018995 | 0.018995 | 0.018995 | 0.0 | 2.87 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.12 Other | | 0.0611 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801926 -389.37417 -389.37417 -69.487045 -58.390903 -16.271766 -133.79847 -389.37417 0 802000 -389.37449 -389.37449 3.0849097 5.1415706 7.2393014 -3.126143 -389.37449 0 802100 -389.37449 -389.37449 0.12380556 0.15433233 0.11540894 0.10167542 -389.37449 0 802200 -389.37449 -389.37449 0.0065529924 0.0083490474 0.032038804 -0.020728874 -389.37449 0 802257 -389.37449 -389.37449 -0.00056031933 -0.00072737041 -0.00099121883 3.7631255e-05 -389.37449 0 Loop time of 0.340822 on 1 procs for 331 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374166239 -389.374491271 -389.374491271 Force two-norm initial, final = 0.180652 4.99161e-06 Force max component initial, final = 0.158916 1.44391e-06 Final line search alpha, max atom move = 1 1.44391e-06 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26531 | 0.26531 | 0.26531 | 0.0 | 77.85 Neigh | 0.015889 | 0.015889 | 0.015889 | 0.0 | 4.66 Comm | 0.0088387 | 0.0088387 | 0.0088387 | 0.0 | 2.59 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.11 Other | | 0.05035 | | | 14.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 42 Dangerous builds = 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 : 802257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802257 -389.37615 -389.37615 -102.72029 -103.13893 -17.980936 -187.04101 -389.37615 0 802300 -389.37649 -389.37649 -11.504225 -21.757385 -3.9892822 -8.7660073 -389.37649 0 802400 -389.37654 -389.37654 0.47200354 0.40862924 -0.22761871 1.2350001 -389.37654 0 802500 -389.37655 -389.37655 3.0751226 3.8186074 3.4577762 1.9489841 -389.37655 0 802600 -389.37655 -389.37655 1.2424048 0.19996575 2.2669543 1.2602944 -389.37655 0 802700 -389.37655 -389.37655 0.00020444073 0.0011394947 0.00060531998 -0.0011314925 -389.37655 0 802725 -389.37655 -389.37655 0.0066540698 0.011286209 0.0070167604 0.0016592396 -389.37655 0 Loop time of 0.307344 on 1 procs for 468 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376148733 -389.376547174 -389.376547174 Force two-norm initial, final = 0.257181 1.66057e-05 Force max component initial, final = 0.222123 1.34005e-05 Final line search alpha, max atom move = 1 1.34005e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24395 | 0.24395 | 0.24395 | 0.0 | 79.37 Neigh | 0.020236 | 0.020236 | 0.020236 | 0.0 | 6.58 Comm | 0.011113 | 0.011113 | 0.011113 | 0.0 | 3.62 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.14 Other | | 0.03154 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802725 -389.36085 -389.36085 -71.072459 -94.03654 -5.790361 -113.39048 -389.36085 0 802800 -389.36092 -389.36092 -4.3408168 -3.7986583 -0.19462355 -9.0291685 -389.36092 0 802900 -389.36093 -389.36093 -3.0551825 -6.7807493 -1.5559473 -0.82885091 -389.36093 0 803000 -389.36094 -389.36094 -1.691338 -3.8322805 -1.2449235 0.0031900695 -389.36094 0 803100 -389.36094 -389.36094 -0.25308546 -0.2427143 -0.25301449 -0.2635276 -389.36094 0 803200 -389.36094 -389.36094 0.0001148108 -0.00041964867 0.00076234815 1.7329267e-06 -389.36094 0 803300 -389.36094 -389.36094 0.00016013079 0.0001932314 0.00012986928 0.0001572917 -389.36094 0 803400 -389.36094 -389.36094 8.8127195e-08 -1.1981597e-06 1.2372638e-06 2.2527756e-07 -389.36094 0 803500 -389.36094 -389.36094 2.2145623e-08 -1.3340016e-07 7.9927542e-08 1.1990949e-07 -389.36094 0 803600 -389.36094 -389.36094 4.7186464e-08 9.3858854e-08 1.9040342e-08 2.8660197e-08 -389.36094 0 803696 -389.36094 -389.36094 7.861553e-09 2.7545259e-09 8.9840898e-09 1.1846043e-08 -389.36094 0 Loop time of 0.710283 on 1 procs for 971 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360847757 -389.36093842 -389.36093842 Force two-norm initial, final = 0.176088 1.91151e-11 Force max component initial, final = 0.13463 1.40651e-11 Final line search alpha, max atom move = 1 1.40651e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59372 | 0.59372 | 0.59372 | 0.0 | 83.59 Neigh | 0.015332 | 0.015332 | 0.015332 | 0.0 | 2.16 Comm | 0.021161 | 0.021161 | 0.021161 | 0.0 | 2.98 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.13 Other | | 0.07902 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 48 Dangerous builds = 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 : 803696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803696 -389.32042 -389.32042 21.456572 -66.560395 17.869696 113.06041 -389.32042 0 803700 -389.32101 -389.32101 144.46988 88.864587 120.30789 224.23717 -389.32101 0 803800 -389.32113 -389.32113 -2.1771803 -0.35023537 -3.7822568 -2.3990489 -389.32113 0 803900 -389.32113 -389.32113 -1.1064365 -2.0140873 -1.3630939 0.057871671 -389.32113 0 804000 -389.32113 -389.32113 -0.10614993 -0.061374668 -0.12091252 -0.13616261 -389.32113 0 804100 -389.32113 -389.32113 0.00018965448 0.0023426413 0.00031840739 -0.0020920853 -389.32113 0 804199 -389.32113 -389.32113 0.00020147209 0.00044246336 0.00022078295 -5.8830028e-05 -389.32113 0 Loop time of 0.297628 on 1 procs for 503 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320418023 -389.321127929 -389.321127929 Force two-norm initial, final = 0.185956 6.22965e-07 Force max component initial, final = 0.134222 5.254e-07 Final line search alpha, max atom move = 1 5.254e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24722 | 0.24722 | 0.24722 | 0.0 | 83.06 Neigh | 0.0089498 | 0.0089498 | 0.0089498 | 0.0 | 3.01 Comm | 0.010068 | 0.010068 | 0.010068 | 0.0 | 3.38 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.14 Other | | 0.03087 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 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 : 804199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804199 -389.25205 -389.25205 103.65236 -20.546592 48.97855 282.52511 -389.25205 0 804200 -389.25211 -389.25211 -134.65555 -179.62672 -149.60632 -74.733613 -389.25211 0 804300 -389.25423 -389.25423 -2.5529943 -2.3983208 -2.6111374 -2.6495248 -389.25423 0 804400 -389.25424 -389.25424 -1.9381732 -1.4053694 -2.6838521 -1.7252981 -389.25424 0 804500 -389.25424 -389.25424 -1.8534015 -0.45274826 -2.7296705 -2.3777856 -389.25424 0 804600 -389.25425 -389.25425 -0.57382649 1.1463393 -3.2167219 0.3489031 -389.25425 0 804700 -389.25425 -389.25425 0.9750015 0.71532943 1.59978 0.60989508 -389.25425 0 804800 -389.25425 -389.25425 0.14947913 -0.27293799 0.31755849 0.40381688 -389.25425 0 804900 -389.25425 -389.25425 -0.45396169 -0.3420399 -0.57474402 -0.44510115 -389.25425 0 805000 -389.25425 -389.25425 -0.025083895 -0.019891302 -0.026356046 -0.029004335 -389.25425 0 805100 -389.25425 -389.25425 -3.2500252e-05 2.0798109e-05 -4.0292879e-05 -7.8005986e-05 -389.25425 0 805200 -389.25425 -389.25425 4.0619067e-07 4.1226831e-07 3.9127193e-07 4.1503178e-07 -389.25425 0 805300 -389.25425 -389.25425 -6.3121754e-08 -2.8418127e-08 -8.6934742e-08 -7.4012395e-08 -389.25425 0 805366 -389.25425 -389.25425 2.1822664e-09 2.3265497e-09 4.7047311e-09 -4.8448157e-10 -389.25425 0 Loop time of 0.870725 on 1 procs for 1167 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252045062 -389.254247193 -389.254247193 Force two-norm initial, final = 0.383841 6.48166e-12 Force max component initial, final = 0.335423 5.58585e-12 Final line search alpha, max atom move = 1 5.58585e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70466 | 0.70466 | 0.70466 | 0.0 | 80.93 Neigh | 0.036272 | 0.036272 | 0.036272 | 0.0 | 4.17 Comm | 0.024666 | 0.024666 | 0.024666 | 0.0 | 2.83 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.12 Other | | 0.1039 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805366 -389.15981 -389.15981 218.02378 86.215237 71.088478 496.76763 -389.15981 0 805400 -389.16425 -389.16425 -2.4675699 -0.6412133 -4.6215988 -2.1398975 -389.16425 0 805500 -389.16438 -389.16438 1.1523009 2.6634161 1.5701796 -0.77669306 -389.16438 0 805600 -389.16438 -389.16438 0.57083457 0.69068558 -0.25247152 1.2742897 -389.16438 0 805700 -389.16438 -389.16438 1.3019951 1.0249119 1.1069354 1.7741381 -389.16438 0 805800 -389.16438 -389.16438 -0.087061965 0.095207792 -0.20687309 -0.1495206 -389.16438 0 805900 -389.16438 -389.16438 0.00016343791 -8.4350654e-05 -0.00010124109 0.00067590546 -389.16438 0 806000 -389.16438 -389.16438 0.00013875592 -2.2565027e-05 7.8379457e-05 0.00036045334 -389.16438 0 806100 -389.16438 -389.16438 6.8578697e-06 4.7746899e-06 7.4836292e-06 8.31529e-06 -389.16438 0 806200 -389.16438 -389.16438 5.8969972e-08 1.1491762e-07 -7.0257645e-10 6.2694877e-08 -389.16438 0 806217 -389.16438 -389.16438 -1.3866121e-08 -2.092696e-08 -9.595016e-09 -1.1076386e-08 -389.16438 0 Loop time of 0.59759 on 1 procs for 851 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159806289 -389.164381075 -389.164381075 Force two-norm initial, final = 0.653447 4.37806e-11 Force max component initial, final = 0.589872 2.48624e-11 Final line search alpha, max atom move = 1 2.48624e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46331 | 0.46331 | 0.46331 | 0.0 | 77.53 Neigh | 0.039417 | 0.039417 | 0.039417 | 0.0 | 6.60 Comm | 0.034636 | 0.034636 | 0.034636 | 0.0 | 5.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.12 Other | | 0.05933 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806217 -389.05296 -389.05296 327.87299 205.85115 101.92745 675.84036 -389.05296 0 806300 -389.06013 -389.06013 2.5448606 2.0067713 2.0844743 3.5433362 -389.06013 0 806400 -389.06017 -389.06017 -1.6779017 -4.3090094 -2.6802603 1.9555647 -389.06017 0 806500 -389.06017 -389.06017 -0.58528928 -0.63305941 -0.257823 -0.86498544 -389.06017 0 806600 -389.06017 -389.06017 -0.10179878 -0.035059381 -0.1583653 -0.11197167 -389.06017 0 806700 -389.06017 -389.06017 -0.031442322 -0.016638713 -0.044379516 -0.033308738 -389.06017 0 806752 -389.06017 -389.06017 -6.9554975e-05 -0.00043414531 0.00029354388 -6.8063487e-05 -389.06017 0 Loop time of 0.486992 on 1 procs for 535 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052962276 -389.060169794 -389.060169794 Force two-norm initial, final = 0.900653 1.73963e-06 Force max component initial, final = 0.80277 5.16017e-07 Final line search alpha, max atom move = 1 5.16017e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35441 | 0.35441 | 0.35441 | 0.0 | 72.78 Neigh | 0.064971 | 0.064971 | 0.064971 | 0.0 | 13.34 Comm | 0.027048 | 0.027048 | 0.027048 | 0.0 | 5.55 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.11 Other | | 0.03992 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806752 -388.94167 -388.94167 405.83533 287.42282 137.94386 792.13929 -388.94167 0 806800 -388.95062 -388.95062 53.245019 88.083129 63.821831 7.8300959 -388.95062 0 806900 -388.95089 -388.95089 -8.8210867 -7.4200525 -8.9682094 -10.074998 -388.95089 0 807000 -388.95089 -388.95089 0.24513008 0.2064147 0.26733374 0.26164181 -388.95089 0 807100 -388.95089 -388.95089 -0.00028039917 -0.00040219033 -0.00020310813 -0.00023589905 -388.95089 0 807200 -388.95089 -388.95089 -1.08662e-07 9.1000691e-06 -6.1792245e-06 -3.2468306e-06 -388.95089 0 807280 -388.95089 -388.95089 -4.0438348e-09 -3.0634391e-09 -3.3902367e-09 -5.6778286e-09 -388.95089 0 Loop time of 0.435841 on 1 procs for 528 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 = -388.941667607 -388.950890286 -388.950890286 Force two-norm initial, final = 1.06837 1.39045e-11 Force max component initial, final = 0.94139 6.74768e-12 Final line search alpha, max atom move = 1 6.74768e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35501 | 0.35501 | 0.35501 | 0.0 | 81.45 Neigh | 0.027706 | 0.027706 | 0.027706 | 0.0 | 6.36 Comm | 0.01342 | 0.01342 | 0.01342 | 0.0 | 3.08 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.12 Other | | 0.03911 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807280 -388.83314 -388.83314 424.5702 299.29933 148.51556 825.89572 -388.83314 0 807300 -388.84218 -388.84218 -8.7116731 -0.35728914 -16.528303 -9.249427 -388.84218 0 807400 -388.84328 -388.84328 1.6076121 0.53155066 1.6076783 2.6836074 -388.84328 0 807500 -388.84329 -388.84329 0.7018523 0.7848734 0.19249256 1.1281909 -388.84329 0 807600 -388.84329 -388.84329 0.052780153 0.052821863 0.079722819 0.025795776 -388.84329 0 807700 -388.84329 -388.84329 0.040718498 0.049048602 0.057450115 0.015656777 -388.84329 0 807779 -388.84329 -388.84329 -0.0060280167 -0.0080724649 -0.0054009791 -0.0046106062 -388.84329 0 Loop time of 0.319615 on 1 procs for 499 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833137628 -388.843288409 -388.843288409 Force two-norm initial, final = 1.11113 1.67355e-05 Force max component initial, final = 0.982144 9.60727e-06 Final line search alpha, max atom move = 1 9.60727e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2573 | 0.2573 | 0.2573 | 0.0 | 80.50 Neigh | 0.018412 | 0.018412 | 0.018412 | 0.0 | 5.76 Comm | 0.011212 | 0.011212 | 0.011212 | 0.0 | 3.51 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.14 Other | | 0.03217 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807779 -388.73414 -388.73414 441.54087 326.30617 166.16663 832.14981 -388.73414 0 807800 -388.74423 -388.74423 -16.337733 9.8764805 -24.769268 -34.120412 -388.74423 0 807900 -388.74499 -388.74499 -12.203184 -17.918978 -8.5210053 -10.169567 -388.74499 0 808000 -388.74499 -388.74499 1.0203391 0.80916793 2.2615655 -0.0097160285 -388.74499 0 808100 -388.74499 -388.74499 0.28993782 0.72152194 -0.063178445 0.21146995 -388.74499 0 808200 -388.74499 -388.74499 -0.40587986 -0.33045037 -0.42473975 -0.46244945 -388.74499 0 808300 -388.74499 -388.74499 -0.0084992226 -0.0075569145 -0.011721622 -0.0062191313 -388.74499 0 808400 -388.74499 -388.74499 -0.00047517603 -0.00057405386 -0.00047416312 -0.00037731112 -388.74499 0 808500 -388.74499 -388.74499 1.513936e-05 2.0813587e-05 1.0417631e-05 1.4186861e-05 -388.74499 0 808600 -388.74499 -388.74499 -2.028233e-08 2.2370012e-08 -2.4192176e-08 -5.9024825e-08 -388.74499 0 808683 -388.74499 -388.74499 8.7662552e-09 3.1979345e-08 -1.8926751e-08 1.3246172e-08 -388.74499 0 Loop time of 0.804095 on 1 procs for 904 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.734141464 -388.744992379 -388.744992379 Force two-norm initial, final = 1.12991 4.73011e-11 Force max component initial, final = 0.990313 3.80886e-11 Final line search alpha, max atom move = 1 3.80886e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64762 | 0.64762 | 0.64762 | 0.0 | 80.54 Neigh | 0.015336 | 0.015336 | 0.015336 | 0.0 | 1.91 Comm | 0.020008 | 0.020008 | 0.020008 | 0.0 | 2.49 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.10 Other | | 0.1201 | | | 14.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808683 -388.72587 -388.72587 86.911367 14.547929 73.009509 173.17666 -388.72587 0 808700 -388.72627 -388.72627 -4.9721253 4.9389572 -2.4042559 -17.451077 -388.72627 0 808800 -388.72637 -388.72637 0.48655868 -0.88086245 1.1196165 1.220922 -388.72637 0 808900 -388.72637 -388.72637 0.047177663 0.20287846 -0.11414282 0.052797353 -388.72637 0 809000 -388.72637 -388.72637 0.010026072 0.004889057 0.0064594105 0.018729748 -388.72637 0 809100 -388.72637 -388.72637 1.7311983e-05 2.778049e-05 -0.00019251812 0.00021667358 -388.72637 0 809200 -388.72637 -388.72637 6.4571849e-08 7.6068254e-08 2.5157912e-08 9.2489383e-08 -388.72637 0 809300 -388.72637 -388.72637 2.1181466e-09 -4.7500473e-09 1.366831e-08 -2.5638231e-09 -388.72637 0 809400 -388.72637 -388.72637 8.1847224e-09 2.7346512e-08 -1.0635217e-08 7.8428718e-09 -388.72637 0 809413 -388.72637 -388.72637 -8.0237382e-09 -8.389193e-09 -5.0587512e-09 -1.062327e-08 -388.72637 0 Loop time of 1.07312 on 1 procs for 730 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 = -388.725874377 -388.72636574 -388.72636574 Force two-norm initial, final = 0.232124 1.75746e-11 Force max component initial, final = 0.206263 1.26526e-11 Final line search alpha, max atom move = 1 1.26526e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89172 | 0.89172 | 0.89172 | 0.0 | 83.10 Neigh | 0.026111 | 0.026111 | 0.026111 | 0.0 | 2.43 Comm | 0.026836 | 0.026836 | 0.026836 | 0.0 | 2.50 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.08 Other | | 0.1275 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809413 -388.63336 -388.63336 424.90327 335.42883 162.75911 776.52187 -388.63336 0 809500 -388.64518 -388.64518 -29.810267 -24.336869 -29.229445 -35.864488 -388.64518 0 809600 -388.64528 -388.64528 -0.19816282 -0.51641507 -0.028482965 -0.049590437 -388.64528 0 809700 -388.64528 -388.64528 0.014072482 0.099968217 0.094952195 -0.15270297 -388.64528 0 809800 -388.64528 -388.64528 0.0074493691 -0.0067635683 0.14992735 -0.12081567 -388.64528 0 809900 -388.64528 -388.64528 0.00016521248 0.00017176195 0.00016837713 0.00015549837 -388.64528 0 810000 -388.64528 -388.64528 2.2328742e-05 2.7633028e-05 2.1050082e-05 1.8303115e-05 -388.64528 0 810100 -388.64528 -388.64528 6.1700706e-09 3.5096173e-08 -1.2884438e-08 -3.7015233e-09 -388.64528 0 810200 -388.64528 -388.64528 5.0529006e-09 1.8295895e-08 1.4435793e-08 -1.7572985e-08 -388.64528 0 810300 -388.64528 -388.64528 -4.866441e-09 -6.3631434e-09 -5.7260973e-09 -2.5100823e-09 -388.64528 0 810305 -388.64528 -388.64528 4.9176829e-09 4.0887395e-09 3.8947154e-09 6.7695938e-09 -388.64528 0 Loop time of 0.590403 on 1 procs for 892 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.633364299 -388.645283645 -388.645283645 Force two-norm initial, final = 1.06864 1.05412e-11 Force max component initial, final = 0.925055 8.06398e-12 Final line search alpha, max atom move = 1 8.06398e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4768 | 0.4768 | 0.4768 | 0.0 | 80.76 Neigh | 0.03036 | 0.03036 | 0.03036 | 0.0 | 5.14 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 3.41 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.14 Other | | 0.06214 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810305 -388.57475 -388.57475 406.56988 374.68128 157.82336 687.20501 -388.57475 0 810400 -388.59003 -388.59003 0.22089564 24.082225 -1.1390521 -22.280486 -388.59003 0 810500 -388.59033 -388.59033 4.6208422 4.2529106 3.1101771 6.499439 -388.59033 0 810600 -388.59036 -388.59036 2.7498167 3.9415695 4.2411181 0.066762431 -388.59036 0 810700 -388.5904 -388.5904 -0.65606234 -4.9359762 -2.3569798 5.324769 -388.5904 0 810800 -388.5904 -388.5904 0.016072296 0.02816298 -0.042810742 0.062864649 -388.5904 0 810900 -388.5904 -388.5904 0.00023946226 -0.021215079 0.052059345 -0.03012588 -388.5904 0 810917 -388.5904 -388.5904 -0.019092439 -0.031682768 -0.035674071 0.01007952 -388.5904 0 Loop time of 0.774658 on 1 procs for 612 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.574752819 -388.590399263 -388.590399263 Force two-norm initial, final = 0.986273 5.8581e-05 Force max component initial, final = 0.81948 4.26214e-05 Final line search alpha, max atom move = 1 4.26214e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59661 | 0.59661 | 0.59661 | 0.0 | 77.02 Neigh | 0.07351 | 0.07351 | 0.07351 | 0.0 | 9.49 Comm | 0.030008 | 0.030008 | 0.030008 | 0.0 | 3.87 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.08 Other | | 0.07383 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 171 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810917 -388.55645 -388.55645 391.88539 430.31069 127.35838 617.9871 -388.55645 0 811000 -388.57418 -388.57418 -8.3898721 21.238485 -38.298939 -8.1091625 -388.57418 0 811100 -388.57546 -388.57546 1.9860597 3.6305201 -0.010667315 2.3383262 -388.57546 0 811200 -388.57546 -388.57546 1.4664049 2.4660362 0.94442361 0.98875497 -388.57546 0 811300 -388.57548 -388.57548 -0.45570428 1.3517661 -1.5225271 -1.1963518 -388.57548 0 811400 -388.57548 -388.57548 -0.0441771 0.36859022 -0.15755394 -0.34356758 -388.57548 0 811454 -388.57548 -388.57548 0.035724196 0.037288598 0.05902507 0.01085892 -388.57548 0 Loop time of 0.49952 on 1 procs for 537 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 = -388.556450176 -388.575480666 -388.575480666 Force two-norm initial, final = 0.935101 0.000121528 Force max component initial, final = 0.738146 7.06751e-05 Final line search alpha, max atom move = 1 7.06751e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3748 | 0.3748 | 0.3748 | 0.0 | 75.03 Neigh | 0.077252 | 0.077252 | 0.077252 | 0.0 | 15.47 Comm | 0.012562 | 0.012562 | 0.012562 | 0.0 | 2.51 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.09 Other | | 0.03437 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811454 -388.57759 -388.57759 361.80353 419.17031 113.83413 552.40616 -388.57759 0 811500 -388.58565 -388.58565 -81.432697 58.56566 -86.150015 -216.71373 -388.58565 0 811600 -388.58667 -388.58667 3.6215916 -1.6890181 0.78400971 11.769783 -388.58667 0 811700 -388.58684 -388.58684 -2.3330833 -2.5654321 -2.7405029 -1.6933149 -388.58684 0 811800 -388.58685 -388.58685 -1.3608488 -2.0184761 -1.3844388 -0.67963143 -388.58685 0 811900 -388.58685 -388.58685 0.10426633 0.20176316 0.18866716 -0.077631331 -388.58685 0 812000 -388.58685 -388.58685 -0.012464282 0.02955976 0.023426734 -0.090379339 -388.58685 0 812100 -388.58685 -388.58685 0.0075986356 0.024067709 0.021939488 -0.02321129 -388.58685 0 812200 -388.58685 -388.58685 -0.00055527953 0.0019523965 -0.0019772141 -0.001641021 -388.58685 0 812300 -388.58685 -388.58685 5.9191329e-05 0.00059363647 0.00028951055 -0.00070557303 -388.58685 0 812400 -388.58685 -388.58685 1.0944586e-05 1.1646443e-05 7.9312679e-06 1.3256047e-05 -388.58685 0 812421 -388.58685 -388.58685 4.7293265e-07 4.7256257e-07 4.7655307e-07 4.6968229e-07 -388.58685 0 Loop time of 0.701819 on 1 procs for 967 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.577593329 -388.586847397 -388.586847397 Force two-norm initial, final = 0.855618 1.16211e-09 Force max component initial, final = 0.661161 5.71276e-10 Final line search alpha, max atom move = 1 5.71276e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5205 | 0.5205 | 0.5205 | 0.0 | 74.16 Neigh | 0.081543 | 0.081543 | 0.081543 | 0.0 | 11.62 Comm | 0.030289 | 0.030289 | 0.030289 | 0.0 | 4.32 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.12 Other | | 0.06845 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812421 -388.60175 -388.60175 266.98244 313.76442 93.718053 393.46484 -388.60175 0 812500 -388.60495 -388.60495 3.5255694 10.515416 7.3285824 -7.26729 -388.60495 0 812600 -388.60499 -388.60499 3.6244967 7.9204326 4.5123262 -1.5592687 -388.60499 0 812700 -388.60502 -388.60502 5.552594 13.159918 -1.1566641 4.6545284 -388.60502 0 812800 -388.60507 -388.60507 -7.1321646 7.7880525 -30.883124 1.6985773 -388.60507 0 812900 -388.60508 -388.60508 0.67883978 0.87314017 1.113227 0.050152202 -388.60508 0 813000 -388.60508 -388.60508 1.4994439 2.8261947 1.3103097 0.3618274 -388.60508 0 813100 -388.60509 -388.60509 0.76981914 0.41686468 1.5001111 0.39248161 -388.60509 0 813200 -388.60509 -388.60509 -0.040565197 -0.084565743 -0.16767827 0.13054843 -388.60509 0 813300 -388.60509 -388.60509 -0.019737363 -0.029862787 -0.021637576 -0.0077117254 -388.60509 0 813400 -388.60509 -388.60509 -0.004886322 -0.0057188943 -0.0034764563 -0.0054636153 -388.60509 0 813500 -388.60509 -388.60509 1.0066977e-05 7.2196651e-05 -4.7530577e-05 5.5348565e-06 -388.60509 0 813593 -388.60509 -388.60509 -3.1842589e-06 -2.3715946e-06 -3.3766479e-06 -3.8045343e-06 -388.60509 0 Loop time of 0.940417 on 1 procs for 1172 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601747415 -388.605086981 -388.605086981 Force two-norm initial, final = 0.62207 7.38824e-09 Force max component initial, final = 0.471561 4.56035e-09 Final line search alpha, max atom move = 1 4.56035e-09 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71746 | 0.71746 | 0.71746 | 0.0 | 76.29 Neigh | 0.078843 | 0.078843 | 0.078843 | 0.0 | 8.38 Comm | 0.030661 | 0.030661 | 0.030661 | 0.0 | 3.26 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.11 Other | | 0.1122 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 220 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813593 -388.61771 -388.61771 130.65538 139.99084 68.358036 183.61727 -388.61771 0 813600 -388.61806 -388.61806 -12.579255 -74.783017 20.843961 16.20129 -388.61806 0 813700 -388.61835 -388.61835 -1.2912209 -1.0658223 -1.695864 -1.1119765 -388.61835 0 813800 -388.61835 -388.61835 -0.41964999 -1.1161311 -0.18496591 0.042146998 -388.61835 0 813900 -388.61835 -388.61835 -0.053031884 -0.098973496 -0.041366651 -0.018755506 -388.61835 0 814000 -388.61835 -388.61835 0.11305972 0.11658054 0.11013066 0.11246796 -388.61835 0 814100 -388.61835 -388.61835 -0.0005054868 0.00081930437 -0.00089780821 -0.0014379566 -388.61835 0 814124 -388.61835 -388.61835 -1.7253827e-05 1.2564893e-05 9.6603354e-06 -7.3986709e-05 -388.61835 0 Loop time of 0.737995 on 1 procs for 531 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 = -388.617705128 -388.618346222 -388.618346222 Force two-norm initial, final = 0.293286 3.32245e-07 Force max component initial, final = 0.220227 8.87467e-08 Final line search alpha, max atom move = 1 8.87467e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5471 | 0.5471 | 0.5471 | 0.0 | 74.13 Neigh | 0.036587 | 0.036587 | 0.036587 | 0.0 | 4.96 Comm | 0.048829 | 0.048829 | 0.048829 | 0.0 | 6.62 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.07 Other | | 0.1048 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814124 -388.62189 -388.62189 31.697399 35.101493 15.793814 44.196891 -388.62189 0 814200 -388.62193 -388.62193 -0.66028508 -0.57511774 -1.3259884 -0.0797491 -388.62193 0 814300 -388.62193 -388.62193 -0.35386738 -0.62768602 -0.51448927 0.080573151 -388.62193 0 814400 -388.62193 -388.62193 -0.4341921 -0.29965017 -0.61335408 -0.38957206 -388.62193 0 814500 -388.62193 -388.62193 -0.010413657 -0.61777396 0.31411052 0.27242247 -388.62193 0 814600 -388.62193 -388.62193 -0.0078045998 -0.038897165 0.075107294 -0.059623928 -388.62193 0 814700 -388.62193 -388.62193 -0.00012379423 -0.0054944046 -0.0054643101 0.010587332 -388.62193 0 814800 -388.62193 -388.62193 -0.001159505 -0.00035593087 -0.0027904682 -0.00033211605 -388.62193 0 814900 -388.62193 -388.62193 -0.00010218901 -0.00010394905 -9.7494403e-05 -0.00010512357 -388.62193 0 815000 -388.62193 -388.62193 -1.5772146e-09 2.1571513e-09 -7.2547845e-09 3.6598938e-10 -388.62193 0 815060 -388.62193 -388.62193 5.8828086e-10 5.1619336e-10 3.5439176e-09 -2.2952684e-09 -388.62193 0 Loop time of 1.08566 on 1 procs for 936 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621894951 -388.621930134 -388.621930134 Force two-norm initial, final = 0.0713522 5.99393e-12 Force max component initial, final = 0.0530253 4.25215e-12 Final line search alpha, max atom move = 1 4.25215e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81949 | 0.81949 | 0.81949 | 0.0 | 75.48 Neigh | 0.0053434 | 0.0053434 | 0.0053434 | 0.0 | 0.49 Comm | 0.034572 | 0.034572 | 0.034572 | 0.0 | 3.18 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.09 Other | | 0.2251 | | | 20.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 815060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815060 -388.61484 -388.61484 -63.363249 -69.851578 -32.34532 -87.892849 -388.61484 0 815100 -388.61498 -388.61498 4.7022548 1.0606051 3.8445553 9.201604 -388.61498 0 815200 -388.61499 -388.61499 0.28687161 0.47124301 -0.7028361 1.0922079 -388.61499 0 815300 -388.61499 -388.61499 0.47883007 -0.56736022 0.39330856 1.6105419 -388.61499 0 815400 -388.61499 -388.61499 0.36227868 0.38642652 0.042885516 0.65752399 -388.61499 0 815500 -388.61499 -388.61499 0.016139353 0.024111737 0.034355533 -0.010049211 -388.61499 0 815600 -388.61499 -388.61499 0.00011151328 4.7708462e-05 0.00013794797 0.0001488834 -388.61499 0 815700 -388.61499 -388.61499 2.2148187e-07 1.2723083e-06 3.0967706e-06 -3.7046333e-06 -388.61499 0 815800 -388.61499 -388.61499 1.4671638e-07 1.5871311e-07 1.0256094e-07 1.788751e-07 -388.61499 0 815855 -388.61499 -388.61499 1.6613852e-08 1.3652321e-08 1.5842668e-08 2.0346566e-08 -388.61499 0 Loop time of 0.835778 on 1 procs for 795 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614843485 -388.614988343 -388.614988343 Force two-norm initial, final = 0.142252 3.52186e-11 Force max component initial, final = 0.105457 2.44114e-11 Final line search alpha, max atom move = 1 2.44114e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7278 | 0.7278 | 0.7278 | 0.0 | 87.08 Neigh | 0.0054419 | 0.0054419 | 0.0054419 | 0.0 | 0.65 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 2.15 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.10 Other | | 0.08366 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 815855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815855 -388.59819 -388.59819 -162.30618 -175.17458 -76.639176 -235.10479 -388.59819 0 815900 -388.59927 -388.59927 31.227607 48.123082 2.5133449 43.046394 -388.59927 0 816000 -388.59935 -388.59935 2.532779 4.3895327 -0.38527712 3.5940812 -388.59935 0 816100 -388.59936 -388.59936 3.0014005 1.8869382 6.7412061 0.37605705 -388.59936 0 816200 -388.59937 -388.59937 2.8055992 4.0161545 -0.2864131 4.6870561 -388.59937 0 816300 -388.59939 -388.59939 0.019289328 0.04986127 0.0089319574 -0.00092524436 -388.59939 0 816400 -388.59939 -388.59939 -0.0063978581 -0.016271376 -0.043280426 0.040358227 -388.59939 0 816500 -388.59939 -388.59939 1.3682627e-05 -4.7242404e-05 -0.00015648754 0.00024477782 -388.59939 0 816508 -388.59939 -388.59939 -8.7457577e-06 0.0014166836 0.00019988878 -0.0016428096 -388.59939 0 Loop time of 0.463388 on 1 procs for 653 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 = -388.598191595 -388.599389204 -388.599389204 Force two-norm initial, final = 0.368674 2.77049e-06 Force max component initial, final = 0.282045 1.97062e-06 Final line search alpha, max atom move = 1 1.97062e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36852 | 0.36852 | 0.36852 | 0.0 | 79.53 Neigh | 0.02976 | 0.02976 | 0.02976 | 0.0 | 6.42 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 3.51 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.13 Other | | 0.04815 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816508 -388.57818 -388.57818 -266.99811 -328.58104 -98.040184 -374.37311 -388.57818 0 816600 -388.58174 -388.58174 11.848167 32.876555 -8.4783527 11.1463 -388.58174 0 816700 -388.58182 -388.58182 4.4795603 -0.60484012 10.102681 3.9408403 -388.58182 0 816800 -388.58183 -388.58183 5.1561657 3.561331 10.850609 1.0565576 -388.58183 0 816900 -388.58187 -388.58187 -0.55770677 -1.3019822 0.30957433 -0.68071242 -388.58187 0 817000 -388.58187 -388.58187 -0.11439614 -0.020859834 -0.21671341 -0.10561516 -388.58187 0 817100 -388.58187 -388.58187 -0.09710072 -0.069816835 -0.024068327 -0.197417 -388.58187 0 817200 -388.58187 -388.58187 -0.012577458 -0.015688665 0.00023472532 -0.022278434 -388.58187 0 817300 -388.58187 -388.58187 -0.00086861843 -0.00083726459 -0.00095150407 -0.00081708662 -388.58187 0 817400 -388.58187 -388.58187 2.3365991e-05 2.2949662e-05 2.1345264e-05 2.5803048e-05 -388.58187 0 817500 -388.58187 -388.58187 -2.6627133e-08 -4.7130744e-08 -1.4707932e-09 -3.1279862e-08 -388.58187 0 817567 -388.58187 -388.58187 -1.0568862e-08 -1.5139884e-08 -1.0473893e-10 -1.6461961e-08 -388.58187 0 Loop time of 1.41546 on 1 procs for 1059 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.578177577 -388.581872048 -388.581872048 Force two-norm initial, final = 0.617065 2.71006e-11 Force max component initial, final = 0.448908 1.97362e-11 Final line search alpha, max atom move = 1 1.97362e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 72.89 Neigh | 0.12693 | 0.12693 | 0.12693 | 0.0 | 8.97 Comm | 0.029709 | 0.029709 | 0.029709 | 0.0 | 2.10 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.08 Other | | 0.2257 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 192 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817567 -388.56544 -388.56544 -352.49025 -423.67806 -118.257 -515.53569 -388.56544 0 817600 -388.5734 -388.5734 75.412858 72.020058 51.136438 103.08208 -388.5734 0 817700 -388.57556 -388.57556 -0.22941467 -1.1243723 -0.86764355 1.3037719 -388.57556 0 817800 -388.57557 -388.57557 0.81697624 -1.4341459 0.38582617 3.4992485 -388.57557 0 817900 -388.57557 -388.57557 1.290343 1.9258449 0.8780447 1.0671394 -388.57557 0 818000 -388.57557 -388.57557 0.94873768 0.32284026 1.2262205 1.2971523 -388.57557 0 818100 -388.57557 -388.57557 0.61199567 0.98638449 1.1754902 -0.32588773 -388.57557 0 818200 -388.57557 -388.57557 0.46487313 0.040956931 0.57670731 0.77695514 -388.57557 0 818300 -388.57557 -388.57557 0.12085278 1.0394446 -0.19623106 -0.48065516 -388.57557 0 818400 -388.57557 -388.57557 0.0037351542 -0.044031305 0.015123162 0.040113606 -388.57557 0 818500 -388.57557 -388.57557 -0.0032022253 -0.0034936276 -0.0037064922 -0.002406556 -388.57557 0 818600 -388.57557 -388.57557 4.1623453e-07 -2.2508199e-05 9.030189e-05 -6.6544987e-05 -388.57557 0 818700 -388.57557 -388.57557 -1.1398794e-06 -6.7388756e-07 -1.6342263e-06 -1.1115242e-06 -388.57557 0 818786 -388.57557 -388.57557 -2.1748607e-09 -2.702588e-09 1.0622805e-10 -3.928222e-09 -388.57557 0 Loop time of 0.787991 on 1 procs for 1219 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.565444435 -388.575573911 -388.575573911 Force two-norm initial, final = 0.824659 6.99909e-12 Force max component initial, final = 0.61764 4.70611e-12 Final line search alpha, max atom move = 1 4.70611e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64548 | 0.64548 | 0.64548 | 0.0 | 81.91 Neigh | 0.032567 | 0.032567 | 0.032567 | 0.0 | 4.13 Comm | 0.02647 | 0.02647 | 0.02647 | 0.0 | 3.36 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.13 Other | | 0.08224 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818786 -388.58202 -388.58202 -421.25837 -454.63902 -139.76513 -669.37097 -388.58202 0 818800 -388.59116 -388.59116 -296.69774 -193.91229 4.5537582 -700.73468 -388.59116 0 818900 -388.60261 -388.60261 -56.750617 -87.290051 -50.077993 -32.883806 -388.60261 0 819000 -388.60268 -388.60268 -1.1770682 -1.0138404 -1.5233085 -0.9940557 -388.60268 0 819100 -388.60269 -388.60269 -0.71930947 -0.67984167 -0.57910941 -0.89897732 -388.60269 0 819200 -388.60269 -388.60269 -0.67687708 -1.316166 -0.17931728 -0.53514793 -388.60269 0 819300 -388.60269 -388.60269 -0.022012929 0.026523211 -0.097785751 0.0052237527 -388.60269 0 819400 -388.60269 -388.60269 -0.0020340918 -0.0074336431 0.0062690564 -0.0049376886 -388.60269 0 819500 -388.60269 -388.60269 0.0066876902 0.014185437 -0.0015427881 0.0074204215 -388.60269 0 819600 -388.60269 -388.60269 9.9788936e-08 5.2032049e-07 1.2922756e-07 -3.5018124e-07 -388.60269 0 819700 -388.60269 -388.60269 1.2885646e-06 9.4116544e-07 3.5255176e-07 2.5719766e-06 -388.60269 0 819798 -388.60269 -388.60269 -1.4018007e-09 -1.0836482e-09 -1.9748328e-09 -1.1469209e-09 -388.60269 0 Loop time of 0.714265 on 1 procs for 1012 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.58202038 -388.60269079 -388.60269079 Force two-norm initial, final = 1.00116 3.62103e-12 Force max component initial, final = 0.80067 2.35614e-12 Final line search alpha, max atom move = 1 2.35614e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56355 | 0.56355 | 0.56355 | 0.0 | 78.90 Neigh | 0.03663 | 0.03663 | 0.03663 | 0.0 | 5.13 Comm | 0.024175 | 0.024175 | 0.024175 | 0.0 | 3.38 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.13 Other | | 0.08881 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819798 -388.65303 -388.65303 -409.32501 -380.984 -167.41763 -679.57341 -388.65303 0 819800 -388.65342 -388.65342 -35.212803 -53.060619 -127.77202 75.194226 -388.65342 0 819900 -388.66896 -388.66896 -20.105943 -20.13714 -12.429509 -27.751181 -388.66896 0 820000 -388.66909 -388.66909 8.2601929 17.650678 10.054331 -2.9244306 -388.66909 0 820100 -388.66912 -388.66912 2.3567229 5.7371125 1.7929806 -0.45992439 -388.66912 0 820200 -388.66913 -388.66913 0.68366852 0.92673022 0.98520629 0.13906905 -388.66913 0 820300 -388.66913 -388.66913 0.91190501 0.16350685 1.5284978 1.0437104 -388.66913 0 820400 -388.66913 -388.66913 0.16304238 0.14051107 0.70916559 -0.36054952 -388.66913 0 820500 -388.66913 -388.66913 0.13337618 0.11408761 0.13788761 0.14815333 -388.66913 0 820600 -388.66913 -388.66913 0.00062047749 0.0017339224 0.0040710598 -0.0039435497 -388.66913 0 820700 -388.66913 -388.66913 0.0002050745 0.00014150063 0.00011502373 0.00035869916 -388.66913 0 820800 -388.66913 -388.66913 2.2538873e-05 1.0339114e-05 3.0960705e-05 2.6316801e-05 -388.66913 0 820900 -388.66913 -388.66913 4.006354e-08 4.6726187e-07 -3.8750312e-07 4.0431862e-08 -388.66913 0 821000 -388.66913 -388.66913 1.2105209e-08 9.5514984e-09 1.8363297e-08 8.4008321e-09 -388.66913 0 821100 -388.66913 -388.66913 6.7267723e-09 7.282328e-09 1.3147829e-08 -2.4984011e-10 -388.66913 0 821116 -388.66913 -388.66913 3.5110558e-10 2.3803503e-09 8.1357397e-10 -2.1406076e-09 -388.66913 0 Loop time of 0.941645 on 1 procs for 1318 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653028841 -388.669127691 -388.669127691 Force two-norm initial, final = 0.978392 4.03713e-12 Force max component initial, final = 0.81107 2.83694e-12 Final line search alpha, max atom move = 1 2.83694e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73932 | 0.73932 | 0.73932 | 0.0 | 78.51 Neigh | 0.065602 | 0.065602 | 0.065602 | 0.0 | 6.97 Comm | 0.031308 | 0.031308 | 0.031308 | 0.0 | 3.32 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.03 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.13 Other | | 0.104 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 181 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821116 -388.74565 -388.74565 -421.10693 -329.8208 -173.62642 -759.87357 -388.74565 0 821200 -388.75797 -388.75797 -29.125213 -27.661355 -30.920638 -28.793647 -388.75797 0 821300 -388.7582 -388.7582 6.254526 1.7973726 10.25781 6.7083948 -388.7582 0 821400 -388.75821 -388.75821 1.0724858 0.38766246 3.2762669 -0.44647192 -388.75821 0 821500 -388.75821 -388.75821 -0.15788973 -0.49417952 -0.13044045 0.15095078 -388.75821 0 821600 -388.75821 -388.75821 -0.86789912 -1.0308845 -0.60906299 -0.96374985 -388.75821 0 821700 -388.75821 -388.75821 0.0013070257 0.001006924 0.0013673072 0.0015468459 -388.75821 0 Loop time of 0.39145 on 1 procs for 584 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.745651771 -388.758208246 -388.758208246 Force two-norm initial, final = 1.0444 6.21594e-06 Force max component initial, final = 0.90573 1.84388e-06 Final line search alpha, max atom move = 1 1.84388e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31247 | 0.31247 | 0.31247 | 0.0 | 79.83 Neigh | 0.02514 | 0.02514 | 0.02514 | 0.0 | 6.42 Comm | 0.014313 | 0.014313 | 0.014313 | 0.0 | 3.66 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.13 Other | | 0.03891 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821700 -388.85327 -388.85327 -481.38113 -353.04693 -174.09548 -917.00097 -388.85327 0 821800 -388.86664 -388.86664 -9.7323393 12.356337 -26.099941 -15.453415 -388.86664 0 821900 -388.86674 -388.86674 1.3450409 2.7413191 -1.4189156 2.7127193 -388.86674 0 822000 -388.86674 -388.86674 1.3150679 2.0862335 0.17969065 1.6792796 -388.86674 0 822100 -388.86674 -388.86674 -0.0043897766 0.44129377 -0.95449327 0.50003016 -388.86674 0 822200 -388.86674 -388.86674 -0.036978993 -0.036888121 -0.041977076 -0.032071782 -388.86674 0 822294 -388.86674 -388.86674 -0.0001376204 -0.00065264139 0.00021482886 2.4951342e-05 -388.86674 0 Loop time of 0.507215 on 1 procs for 594 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 = -388.85327413 -388.866742447 -388.866742447 Force two-norm initial, final = 1.22786 1.33205e-06 Force max component initial, final = 1.09193 7.7633e-07 Final line search alpha, max atom move = 1 7.7633e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3889 | 0.3889 | 0.3889 | 0.0 | 76.67 Neigh | 0.03427 | 0.03427 | 0.03427 | 0.0 | 6.76 Comm | 0.027319 | 0.027319 | 0.027319 | 0.0 | 5.39 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.11 Other | | 0.05606 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822294 -388.97646 -388.97646 -480.11026 -314.77233 -151.44567 -974.11277 -388.97646 0 822300 -388.9848 -388.9848 -144.6068 -134.88393 -259.94688 -38.989589 -388.9848 0 822400 -388.9895 -388.9895 -13.694915 -26.227543 -7.4154871 -7.4417144 -388.9895 0 822500 -388.98957 -388.98957 -0.07437414 2.3918327 -1.9978366 -0.61711852 -388.98957 0 822600 -388.98958 -388.98958 0.62974013 2.6020345 -0.97660656 0.26379242 -388.98958 0 822700 -388.98958 -388.98958 0.33223433 0.43184483 0.28862426 0.27623388 -388.98958 0 822800 -388.98958 -388.98958 0.0030552288 0.0071886394 0.0028206828 -0.0008436359 -388.98958 0 822900 -388.98958 -388.98958 0.0015982495 0.0015471212 0.0019002483 0.0013473789 -388.98958 0 823000 -388.98958 -388.98958 -4.9702529e-05 -5.0885206e-05 -4.9976834e-05 -4.8245547e-05 -388.98958 0 823100 -388.98958 -388.98958 -1.0249475e-08 -9.2225393e-09 -5.9380061e-09 -1.558788e-08 -388.98958 0 823193 -388.98958 -388.98958 -1.3337266e-10 1.4623023e-09 1.2146922e-09 -3.0771124e-09 -388.98958 0 Loop time of 0.713916 on 1 procs for 899 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976463302 -388.989579865 -388.989579865 Force two-norm initial, final = 1.27326 9.31601e-12 Force max component initial, final = 1.15882 3.6611e-12 Final line search alpha, max atom move = 1 3.6611e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57035 | 0.57035 | 0.57035 | 0.0 | 79.89 Neigh | 0.057927 | 0.057927 | 0.057927 | 0.0 | 8.11 Comm | 0.022815 | 0.022815 | 0.022815 | 0.0 | 3.20 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.12 Other | | 0.06183 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 157 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823193 -389.10898 -389.10898 -472.84656 -291.97456 -135.3622 -991.2029 -389.10898 0 823200 -389.11705 -389.11705 -25.189493 -7.4337373 -14.648155 -53.486585 -389.11705 0 823300 -389.12105 -389.12105 11.661076 11.911331 17.600455 5.4714434 -389.12105 0 823400 -389.12109 -389.12109 -0.53600302 -0.56487187 -0.16912574 -0.87401145 -389.12109 0 823500 -389.12109 -389.12109 -0.82634914 -1.8794464 0.59219797 -1.191799 -389.12109 0 823600 -389.12109 -389.12109 -0.36463588 -0.20532509 0.53073247 -1.419315 -389.12109 0 823700 -389.12109 -389.12109 -0.026682756 -0.033117675 -0.052095419 0.005164825 -389.12109 0 823800 -389.12109 -389.12109 -9.8683136e-05 -0.00010599149 -0.00015835576 -3.1702166e-05 -389.12109 0 823850 -389.12109 -389.12109 -0.00039783922 -0.00040707604 -0.00048651175 -0.00029992987 -389.12109 0 Loop time of 0.490073 on 1 procs for 657 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.108982805 -389.121090716 -389.121090716 Force two-norm initial, final = 1.28213 8.45976e-07 Force max component initial, final = 1.1781 5.7779e-07 Final line search alpha, max atom move = 1 5.7779e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36803 | 0.36803 | 0.36803 | 0.0 | 75.10 Neigh | 0.056006 | 0.056006 | 0.056006 | 0.0 | 11.43 Comm | 0.018381 | 0.018381 | 0.018381 | 0.0 | 3.75 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.13 Other | | 0.0469 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823850 -389.24192 -389.24192 -375.25921 -171.78704 -88.084625 -865.90597 -389.24192 0 823900 -389.25057 -389.25057 11.599334 19.419824 16.377301 -0.99912294 -389.25057 0 824000 -389.25075 -389.25075 4.3724911 9.5815691 6.7178843 -3.1819801 -389.25075 0 824100 -389.25079 -389.25079 5.6885836 6.9567146 1.647333 8.4617033 -389.25079 0 824200 -389.25082 -389.25082 3.5631518 6.5459303 -0.77346412 4.9169892 -389.25082 0 824300 -389.25084 -389.25084 2.5879069 3.4087808 0.78070456 3.5742353 -389.25084 0 824400 -389.25084 -389.25084 1.4019712 1.1468278 2.2269846 0.83210113 -389.25084 0 824500 -389.25084 -389.25084 0.26426337 0.22751942 0.13980124 0.42546945 -389.25084 0 824600 -389.25084 -389.25084 0.015827383 0.015303325 0.015191665 0.01698716 -389.25084 0 824700 -389.25084 -389.25084 -0.00066600991 -0.00070105278 -0.00082899035 -0.0004679866 -389.25084 0 824800 -389.25084 -389.25084 7.7203008e-06 7.5774924e-06 7.8314059e-06 7.7520042e-06 -389.25084 0 824900 -389.25084 -389.25084 -2.2031039e-08 -2.5619736e-08 1.7843285e-08 -5.8316664e-08 -389.25084 0 824909 -389.25084 -389.25084 -1.4326388e-08 6.8322315e-09 -3.3477117e-08 -1.6334279e-08 -389.25084 0 Loop time of 0.787448 on 1 procs for 1059 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241915759 -389.250844421 -389.250844421 Force two-norm initial, final = 1.09627 4.53914e-11 Force max component initial, final = 1.02838 3.97367e-11 Final line search alpha, max atom move = 1 3.97367e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58795 | 0.58795 | 0.58795 | 0.0 | 74.66 Neigh | 0.086123 | 0.086123 | 0.086123 | 0.0 | 10.94 Comm | 0.02854 | 0.02854 | 0.02854 | 0.0 | 3.62 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.12 Other | | 0.0837 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 247 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824909 -389.36027 -389.36027 -269.83569 -49.047932 -53.505457 -706.95369 -389.36027 0 825000 -389.36613 -389.36613 11.280865 31.814828 -0.093042098 2.1208095 -389.36613 0 825100 -389.36625 -389.36625 4.4932098 13.006467 2.2775178 -1.8043557 -389.36625 0 825200 -389.36628 -389.36628 4.9675672 14.659143 1.399154 -1.1555953 -389.36628 0 825300 -389.36632 -389.36632 0.075240112 0.33443171 -0.494788 0.38607663 -389.36632 0 825400 -389.36632 -389.36632 -0.0029410317 -0.005629477 -0.01352019 0.010326572 -389.36632 0 825500 -389.36632 -389.36632 -0.00045603832 -0.0021897925 -0.0014735205 0.002295198 -389.36632 0 825600 -389.36632 -389.36632 -1.5639379e-05 -1.6277192e-05 -1.5472907e-05 -1.5168038e-05 -389.36632 0 825651 -389.36632 -389.36632 1.6309554e-07 -1.878089e-09 5.8301298e-08 4.3286341e-07 -389.36632 0 Loop time of 0.599301 on 1 procs for 742 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360270688 -389.366318974 -389.366318974 Force two-norm initial, final = 0.881469 3.12078e-09 Force max component initial, final = 0.839142 7.33172e-10 Final line search alpha, max atom move = 1 7.33172e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43504 | 0.43504 | 0.43504 | 0.0 | 72.59 Neigh | 0.087006 | 0.087006 | 0.087006 | 0.0 | 14.52 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 3.77 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.12 Other | | 0.05379 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 257 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825651 -389.45331 -389.45331 -161.13756 55.601083 -15.075719 -523.93806 -389.45331 0 825700 -389.45663 -389.45663 -3.2464535 -22.254696 43.534242 -31.018906 -389.45663 0 825800 -389.45683 -389.45683 0.17253959 1.6595619 -3.7587274 2.6167842 -389.45683 0 825900 -389.45683 -389.45683 -0.84053744 -0.75874229 -1.1671328 -0.59573724 -389.45683 0 826000 -389.45683 -389.45683 -0.27982137 -0.14217979 -0.59955619 -0.097728112 -389.45683 0 826100 -389.45683 -389.45683 3.5043167e-05 -0.0038559299 0.001056677 0.0029043823 -389.45683 0 826200 -389.45683 -389.45683 -9.5750978e-06 4.1123345e-06 -1.2055782e-05 -2.0781846e-05 -389.45683 0 826227 -389.45683 -389.45683 4.0152767e-06 -4.617024e-05 2.0981538e-05 3.7234532e-05 -389.45683 0 Loop time of 0.463307 on 1 procs for 576 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453308087 -389.456829312 -389.456829312 Force two-norm initial, final = 0.65492 7.631e-08 Force max component initial, final = 0.621681 5.47537e-08 Final line search alpha, max atom move = 1 5.47537e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38504 | 0.38504 | 0.38504 | 0.0 | 83.11 Neigh | 0.025274 | 0.025274 | 0.025274 | 0.0 | 5.46 Comm | 0.013587 | 0.013587 | 0.013587 | 0.0 | 2.93 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.03882 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826227 -389.5149 -389.5149 -97.28719 43.163789 18.488536 -353.51389 -389.5149 0 826300 -389.51663 -389.51663 -4.2286713 -2.2871455 -2.8870174 -7.5118508 -389.51663 0 826400 -389.51665 -389.51665 -2.1334734 0.16124719 -3.8831789 -2.6784885 -389.51665 0 826500 -389.51666 -389.51666 -3.9738716 -1.4909526 -3.9662868 -6.4643756 -389.51666 0 826600 -389.51666 -389.51666 -5.9316025 -2.1754658 -9.1759144 -6.4434272 -389.51666 0 826700 -389.51666 -389.51666 -0.89554094 -1.4197011 -1.8179002 0.55097847 -389.51666 0 826800 -389.51666 -389.51666 -0.52076842 -1.2688811 0.22490351 -0.51832769 -389.51666 0 826900 -389.51666 -389.51666 -0.20125017 -0.10957955 -0.15604333 -0.33812763 -389.51666 0 827000 -389.51666 -389.51666 0.045446072 0.079056943 0.018532239 0.038749034 -389.51666 0 827100 -389.51666 -389.51666 8.4896711e-05 5.2297685e-05 0.00010563626 9.6756188e-05 -389.51666 0 827200 -389.51666 -389.51666 1.8894632e-07 2.3957867e-07 -5.4282756e-07 8.7008787e-07 -389.51666 0 827300 -389.51666 -389.51666 -3.714384e-08 -6.9795959e-08 -3.4875565e-09 -3.8148005e-08 -389.51666 0 827400 -389.51666 -389.51666 -1.0285098e-08 -6.4465506e-09 -1.5611644e-08 -8.7970981e-09 -389.51666 0 827444 -389.51666 -389.51666 3.354169e-09 1.8029525e-09 5.9897045e-09 2.2698501e-09 -389.51666 0 Loop time of 1.19603 on 1 procs for 1217 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 = -389.514899981 -389.516663997 -389.516663997 Force two-norm initial, final = 0.444152 8.73113e-12 Force max component initial, final = 0.419377 7.10442e-12 Final line search alpha, max atom move = 1 7.10442e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96017 | 0.96017 | 0.96017 | 0.0 | 80.28 Neigh | 0.058745 | 0.058745 | 0.058745 | 0.0 | 4.91 Comm | 0.028268 | 0.028268 | 0.028268 | 0.0 | 2.36 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.09 Other | | 0.1475 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827444 -389.54479 -389.54479 -16.15648 34.186475 54.151934 -136.80785 -389.54479 0 827500 -389.54509 -389.54509 -3.9384771 -1.634124 -5.5662505 -4.6150568 -389.54509 0 827600 -389.54509 -389.54509 -1.6525065 -2.3521119 -1.8181719 -0.7872356 -389.54509 0 827700 -389.5451 -389.5451 -1.1622247 -0.56420413 -0.9000705 -2.0223995 -389.5451 0 827800 -389.5451 -389.5451 1.9694355 -0.36507285 0.88971664 5.3836628 -389.5451 0 827900 -389.5451 -389.5451 0.12919833 0.1075766 0.12775746 0.15226092 -389.5451 0 828000 -389.5451 -389.5451 1.2259808e-05 0.00014052356 9.7621579e-06 -0.00011350629 -389.5451 0 828100 -389.5451 -389.5451 9.7278871e-07 1.7783905e-05 -1.5769865e-06 -1.3288553e-05 -389.5451 0 828200 -389.5451 -389.5451 1.7103242e-07 1.7851136e-07 1.3114998e-07 2.0343593e-07 -389.5451 0 828300 -389.5451 -389.5451 4.9403537e-09 6.8582774e-09 4.6981632e-09 3.2646205e-09 -389.5451 0 828341 -389.5451 -389.5451 1.0186799e-08 6.189609e-09 -9.5080844e-10 2.5321596e-08 -389.5451 0 Loop time of 0.721627 on 1 procs for 897 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 = -389.5447895 -389.545098319 -389.545098319 Force two-norm initial, final = 0.187998 3.26625e-11 Force max component initial, final = 0.162277 3.00404e-11 Final line search alpha, max atom move = 1 3.00404e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57351 | 0.57351 | 0.57351 | 0.0 | 79.47 Neigh | 0.026859 | 0.026859 | 0.026859 | 0.0 | 3.72 Comm | 0.028301 | 0.028301 | 0.028301 | 0.0 | 3.92 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.12 Other | | 0.09197 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 40 Dangerous builds = 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 : 828341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828341 -389.54544 -389.54544 73.129252 30.230357 92.795519 96.361879 -389.54544 0 828400 -389.5456 -389.5456 5.0161919 7.1431012 7.7348411 0.17063348 -389.5456 0 828500 -389.5456 -389.5456 0.756029 -0.27239887 1.240038 1.3004479 -389.5456 0 828600 -389.5456 -389.5456 0.2631302 0.065434148 0.47747528 0.24648117 -389.5456 0 828700 -389.5456 -389.5456 0.39021119 0.12691483 0.19657309 0.84714566 -389.5456 0 828800 -389.5456 -389.5456 -0.0059934794 -0.0070194979 -0.0053165822 -0.0056443581 -389.5456 0 828900 -389.5456 -389.5456 -0.0001142651 -0.00010988198 -0.00013719258 -9.5720738e-05 -389.5456 0 829000 -389.5456 -389.5456 -1.1233973e-06 -1.1068229e-06 -1.1109249e-06 -1.152444e-06 -389.5456 0 829100 -389.5456 -389.5456 7.0629379e-09 5.2510396e-08 -6.3675052e-09 -2.4954077e-08 -389.5456 0 829138 -389.5456 -389.5456 3.4087227e-10 1.1721751e-09 2.2561262e-09 -2.4056845e-09 -389.5456 0 Loop time of 0.51942 on 1 procs for 797 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545435044 -389.54560366 -389.54560366 Force two-norm initial, final = 0.168665 7.16715e-12 Force max component initial, final = 0.114299 2.85359e-12 Final line search alpha, max atom move = 1 2.85359e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43936 | 0.43936 | 0.43936 | 0.0 | 84.59 Neigh | 0.0049706 | 0.0049706 | 0.0049706 | 0.0 | 0.96 Comm | 0.017208 | 0.017208 | 0.017208 | 0.0 | 3.31 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.14 Other | | 0.05698 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 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 : 829138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829138 -389.52577 -389.52577 69.589315 -54.255843 92.773657 170.25013 -389.52577 0 829200 -389.52618 -389.52618 2.0590521 0.85868393 2.8366232 2.4818492 -389.52618 0 829300 -389.52618 -389.52618 -0.059746174 -0.024096755 0.17249772 -0.32763949 -389.52618 0 829400 -389.52618 -389.52618 0.066777746 0.12157252 0.068441182 0.010319537 -389.52618 0 829500 -389.52618 -389.52618 6.7918458e-06 7.6787873e-06 6.1225445e-06 6.5742055e-06 -389.52618 0 829564 -389.52618 -389.52618 8.8519483e-09 3.6003855e-09 3.5226275e-08 -1.2270815e-08 -389.52618 0 Loop time of 0.292507 on 1 procs for 426 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525766848 -389.52618124 -389.52618124 Force two-norm initial, final = 0.248556 1.24019e-09 Force max component initial, final = 0.201959 2.40889e-10 Final line search alpha, max atom move = 1 2.40889e-10 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24034 | 0.24034 | 0.24034 | 0.0 | 82.17 Neigh | 0.010391 | 0.010391 | 0.010391 | 0.0 | 3.55 Comm | 0.010058 | 0.010058 | 0.010058 | 0.0 | 3.44 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.14 Other | | 0.03122 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829564 -389.4933 -389.4933 37.156992 -134.27988 70.050073 175.70078 -389.4933 0 829600 -389.49369 -389.49369 2.3064425 0.63897235 2.0760272 4.2043281 -389.49369 0 829700 -389.4937 -389.4937 2.7014815 3.344149 0.46848826 4.2918074 -389.4937 0 829800 -389.49371 -389.49371 1.0514623 1.7218812 1.1330933 0.29941254 -389.49371 0 829900 -389.49371 -389.49371 0.70518978 1.1468512 0.69656589 0.27215227 -389.49371 0 830000 -389.49371 -389.49371 0.056881183 0.013107538 0.080146505 0.077389507 -389.49371 0 830082 -389.49371 -389.49371 0.00095819866 0.0057936334 0.0012645818 -0.0041836192 -389.49371 0 Loop time of 0.323911 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493303277 -389.493710734 -389.493710734 Force two-norm initial, final = 0.283237 9.02166e-06 Force max component initial, final = 0.208442 6.87502e-06 Final line search alpha, max atom move = 1 6.87502e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26796 | 0.26796 | 0.26796 | 0.0 | 82.73 Neigh | 0.011051 | 0.011051 | 0.011051 | 0.0 | 3.41 Comm | 0.010931 | 0.010931 | 0.010931 | 0.0 | 3.37 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.13 Other | | 0.03348 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 830082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830082 -389.45466 -389.45466 0.52828714 -186.84484 32.506949 155.92275 -389.45466 0 830100 -389.45494 -389.45494 -4.9065045 -3.4372749 -1.9335528 -9.3486858 -389.45494 0 830200 -389.45496 -389.45496 2.0864879 4.0346022 0.36852472 1.8563369 -389.45496 0 830300 -389.45496 -389.45496 1.3922417 1.8804076 2.2168645 0.079453172 -389.45496 0 830400 -389.45497 -389.45497 1.2580702 0.99290288 2.2560693 0.52523832 -389.45497 0 830500 -389.45497 -389.45497 0.43199547 0.57847985 0.24225843 0.47524814 -389.45497 0 830600 -389.45497 -389.45497 0.22522592 0.31282436 0.36346358 -0.00061016274 -389.45497 0 830700 -389.45497 -389.45497 0.063481525 0.033107361 -0.015935635 0.17327285 -389.45497 0 830800 -389.45497 -389.45497 0.063155749 0.50171531 -0.2070323 -0.10521576 -389.45497 0 830900 -389.45497 -389.45497 -1.5768444e-05 -0.0012282081 0.00036140989 0.00081949284 -389.45497 0 831000 -389.45497 -389.45497 2.4108157e-06 2.745817e-06 2.0928645e-06 2.3937656e-06 -389.45497 0 831100 -389.45497 -389.45497 -2.4444782e-09 -2.3735627e-09 1.2596871e-09 -6.219559e-09 -389.45497 0 831129 -389.45497 -389.45497 1.1027663e-09 -8.9596312e-10 -5.6985846e-10 4.7741204e-09 -389.45497 0 Loop time of 0.681035 on 1 procs for 1047 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454659099 -389.454968306 -389.454968306 Force two-norm initial, final = 0.296745 8.00689e-12 Force max component initial, final = 0.221672 5.66278e-12 Final line search alpha, max atom move = 1 5.66278e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57534 | 0.57534 | 0.57534 | 0.0 | 84.48 Neigh | 0.0087614 | 0.0087614 | 0.0087614 | 0.0 | 1.29 Comm | 0.022223 | 0.022223 | 0.022223 | 0.0 | 3.26 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.15 Other | | 0.07351 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 831129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831129 -389.41503 -389.41503 -0.15291525 -151.63863 -6.6646195 157.84451 -389.41503 0 831200 -389.4153 -389.4153 1.2106101 -0.20904109 -3.0754869 6.9163582 -389.4153 0 831300 -389.4153 -389.4153 0.51208734 0.93021365 0.78615797 -0.18010961 -389.4153 0 831400 -389.4153 -389.4153 -0.016017508 0.061140356 -0.67305739 0.56386451 -389.4153 0 831500 -389.4153 -389.4153 0.9273443 1.0200746 0.85656417 0.90539416 -389.4153 0 831600 -389.4153 -389.4153 -0.010486019 -0.0055300841 -0.0047966216 -0.021131351 -389.4153 0 831700 -389.4153 -389.4153 -0.00031852036 -0.00041166321 6.8880893e-05 -0.00061277876 -389.4153 0 831800 -389.4153 -389.4153 -2.4390116e-05 -1.3329131e-05 -1.4387426e-05 -4.545379e-05 -389.4153 0 831900 -389.4153 -389.4153 -6.425233e-09 -3.416419e-07 4.3166132e-07 -1.0929511e-07 -389.4153 0 832000 -389.4153 -389.4153 6.6956943e-09 4.2138029e-09 9.7748877e-09 6.0983923e-09 -389.4153 0 832090 -389.4153 -389.4153 1.5764027e-09 -1.4094886e-09 8.7697421e-11 6.0509992e-09 -389.4153 0 Loop time of 0.634353 on 1 procs for 961 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415033013 -389.415304534 -389.415304534 Force two-norm initial, final = 0.26511 7.84889e-12 Force max component initial, final = 0.187264 7.17724e-12 Final line search alpha, max atom move = 1 7.17724e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53201 | 0.53201 | 0.53201 | 0.0 | 83.87 Neigh | 0.012759 | 0.012759 | 0.012759 | 0.0 | 2.01 Comm | 0.020937 | 0.020937 | 0.020937 | 0.0 | 3.30 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.15 Other | | 0.06756 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832090 -389.37773 -389.37773 29.062907 -66.67281 -20.020443 173.88197 -389.37773 0 832100 -389.37794 -389.37794 17.010588 -2.6151397 -6.2098243 59.856728 -389.37794 0 832200 -389.378 -389.378 1.2077011 0.13288581 1.7427588 1.7474587 -389.378 0 832300 -389.378 -389.378 1.6728057 1.1390973 2.875454 1.0038658 -389.378 0 832400 -389.378 -389.378 0.29926218 0.069453386 0.30315038 0.52518278 -389.378 0 832500 -389.378 -389.378 -0.063819875 -0.052569552 -0.043742952 -0.095147122 -389.378 0 832600 -389.378 -389.378 -0.00025373146 -0.00048477713 -0.00021692401 -5.9493222e-05 -389.378 0 832700 -389.378 -389.378 4.5699375e-06 5.7075199e-06 8.6895963e-07 7.1333331e-06 -389.378 0 832800 -389.378 -389.378 -1.1048177e-07 8.3609752e-08 -1.7538906e-07 -2.3966599e-07 -389.378 0 832883 -389.378 -389.378 2.4088634e-08 2.4469772e-08 3.0061386e-09 4.4789992e-08 -389.378 0 Loop time of 0.517322 on 1 procs for 793 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377729558 -389.378002946 -389.378002946 Force two-norm initial, final = 0.228061 6.44862e-11 Force max component initial, final = 0.206289 5.31286e-11 Final line search alpha, max atom move = 1 5.31286e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43233 | 0.43233 | 0.43233 | 0.0 | 83.57 Neigh | 0.012124 | 0.012124 | 0.012124 | 0.0 | 2.34 Comm | 0.017235 | 0.017235 | 0.017235 | 0.0 | 3.33 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.14 Other | | 0.05474 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 832883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832883 -389.3461 -389.3461 62.665312 4.8495115 -6.2005882 189.34701 -389.3461 0 832900 -389.34635 -389.34635 15.312434 12.855773 17.831577 15.249951 -389.34635 0 833000 -389.34637 -389.34637 -3.0522043 -3.6920102 -4.0476503 -1.4169523 -389.34637 0 833100 -389.34637 -389.34637 -1.8711777 -2.0883168 -0.56408393 -2.9611324 -389.34637 0 833200 -389.34638 -389.34638 -1.2867503 -1.7107996 -0.27442422 -1.875027 -389.34638 0 833300 -389.34638 -389.34638 -0.26614787 -0.23457129 -0.29406248 -0.26980984 -389.34638 0 833400 -389.34638 -389.34638 -0.02605966 -0.04654917 -0.010965658 -0.020664152 -389.34638 0 833500 -389.34638 -389.34638 -3.3785773e-05 -0.00031757933 0.00022114009 -4.9180788e-06 -389.34638 0 833600 -389.34638 -389.34638 1.5790182e-06 -0.00010403969 -4.3172268e-05 0.00015194901 -389.34638 0 833700 -389.34638 -389.34638 8.3473192e-08 -5.0359819e-07 6.7269384e-07 8.1323929e-08 -389.34638 0 833791 -389.34638 -389.34638 -1.6970178e-09 -3.7915386e-09 -2.2698499e-09 9.7033492e-10 -389.34638 0 Loop time of 0.595234 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346098635 -389.346380413 -389.346380413 Force two-norm initial, final = 0.230001 6.9355e-12 Force max component initial, final = 0.224644 4.49868e-12 Final line search alpha, max atom move = 1 4.49868e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49409 | 0.49409 | 0.49409 | 0.0 | 83.01 Neigh | 0.017189 | 0.017189 | 0.017189 | 0.0 | 2.89 Comm | 0.020151 | 0.020151 | 0.020151 | 0.0 | 3.39 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.14 Other | | 0.0628 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833791 -389.32221 -389.32221 83.94632 48.809811 2.8897554 200.1394 -389.32221 0 833800 -389.32236 -389.32236 15.595223 36.214976 50.042004 -39.471311 -389.32236 0 833900 -389.32249 -389.32249 1.0750704 1.065512 1.186179 0.97352036 -389.32249 0 834000 -389.32249 -389.32249 -0.5487159 -0.18614402 -0.84438371 -0.61561997 -389.32249 0 834100 -389.32249 -389.32249 -0.21221941 -0.32726065 -0.04372764 -0.26566994 -389.32249 0 834200 -389.32249 -389.32249 -0.00043277449 -0.093694691 0.0071768677 0.0852195 -389.32249 0 834300 -389.32249 -389.32249 0.0011366098 0.0013641645 0.0011567887 0.00088887606 -389.32249 0 834400 -389.32249 -389.32249 0.00015101882 0.00014836035 -0.00015734465 0.00046204074 -389.32249 0 834428 -389.32249 -389.32249 -5.9956974e-06 -1.2753293e-05 1.2652369e-05 -1.7886168e-05 -389.32249 0 Loop time of 0.429344 on 1 procs for 637 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322208067 -389.322486843 -389.322486843 Force two-norm initial, final = 0.248268 4.13518e-08 Force max component initial, final = 0.237468 2.12204e-08 Final line search alpha, max atom move = 1 2.12204e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35084 | 0.35084 | 0.35084 | 0.0 | 81.72 Neigh | 0.017196 | 0.017196 | 0.017196 | 0.0 | 4.01 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 3.45 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.14 Other | | 0.04576 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834428 -389.30491 -389.30491 86.925708 53.619747 5.8154164 201.34196 -389.30491 0 834500 -389.30515 -389.30515 -2.9336325 -1.8277604 -3.872685 -3.1004522 -389.30515 0 834600 -389.30515 -389.30515 -1.5322999 -3.0513552 -0.33239523 -1.2131492 -389.30515 0 834700 -389.30516 -389.30516 -0.67422296 -0.79997921 -0.53641974 -0.68626994 -389.30516 0 834800 -389.30516 -389.30516 0.15142688 0.16089668 0.2798526 0.013531348 -389.30516 0 834900 -389.30516 -389.30516 0.12075718 0.12635597 0.26129714 -0.025381582 -389.30516 0 835000 -389.30516 -389.30516 0.042428081 0.054189134 0.043608587 0.029486522 -389.30516 0 835076 -389.30516 -389.30516 0.037478425 0.041521428 0.041851484 0.029062364 -389.30516 0 Loop time of 0.423038 on 1 procs for 648 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304905343 -389.305156653 -389.305156653 Force two-norm initial, final = 0.249862 0.00010142 Force max component initial, final = 0.238922 4.96753e-05 Final line search alpha, max atom move = 1 4.96753e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34929 | 0.34929 | 0.34929 | 0.0 | 82.57 Neigh | 0.013954 | 0.013954 | 0.013954 | 0.0 | 3.30 Comm | 0.014264 | 0.014264 | 0.014264 | 0.0 | 3.37 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.13 Other | | 0.04486 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 40 Dangerous builds = 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 : 835076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835076 -389.29221 -389.29221 51.063434 -16.228619 -0.60907964 170.028 -389.29221 0 835100 -389.29234 -389.29234 2.322051 4.950802 -7.4938916 9.5092428 -389.29234 0 835200 -389.29237 -389.29237 -1.4682456 -2.2500365 -2.344697 0.18999673 -389.29237 0 835300 -389.29237 -389.29237 -0.5759259 0.47098796 -0.90448447 -1.2942812 -389.29237 0 835400 -389.29237 -389.29237 -0.26530577 -0.27783556 -0.094020119 -0.42406162 -389.29237 0 835500 -389.29237 -389.29237 0.00012722757 0.0043510509 -0.0046250554 0.00065568722 -389.29237 0 835600 -389.29237 -389.29237 -1.1149686e-07 -0.00018817144 0.0002862159 -9.8378941e-05 -389.29237 0 835700 -389.29237 -389.29237 -1.1663607e-06 2.8180195e-06 -1.2415903e-05 6.0988019e-06 -389.29237 0 835800 -389.29237 -389.29237 -2.47903e-08 4.6702597e-08 1.0417482e-08 -1.3149098e-07 -389.29237 0 835886 -389.29237 -389.29237 -9.5170136e-09 -1.0291292e-08 -6.425097e-09 -1.1834652e-08 -389.29237 0 Loop time of 0.537234 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29221254 -389.292372238 -389.292372238 Force two-norm initial, final = 0.203751 2.04072e-11 Force max component initial, final = 0.201788 1.40435e-11 Final line search alpha, max atom move = 1 1.40435e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4469 | 0.4469 | 0.4469 | 0.0 | 83.19 Neigh | 0.012126 | 0.012126 | 0.012126 | 0.0 | 2.26 Comm | 0.018445 | 0.018445 | 0.018445 | 0.0 | 3.43 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.14 Other | | 0.05886 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835886 -389.28476 -389.28476 29.972425 -61.216437 -1.175647 152.30936 -389.28476 0 835900 -389.28484 -389.28484 -4.131342 2.6102369 -0.72945548 -14.274807 -389.28484 0 836000 -389.2849 -389.2849 -1.6426042 -1.8258763 -0.42540792 -2.6765285 -389.2849 0 836100 -389.2849 -389.2849 -0.52845872 -0.74664607 0.31943346 -1.1581636 -389.2849 0 836200 -389.2849 -389.2849 -0.85722239 -0.63608039 -1.4902612 -0.44532557 -389.2849 0 836300 -389.2849 -389.2849 0.00041908953 5.247533e-05 0.0031437573 -0.001938964 -389.2849 0 836400 -389.2849 -389.2849 4.5862765e-06 -7.5125803e-06 1.2572685e-05 8.6987249e-06 -389.2849 0 836500 -389.2849 -389.2849 -3.9477998e-06 -3.8864612e-06 -3.7348612e-06 -4.2220769e-06 -389.2849 0 836600 -389.2849 -389.2849 -1.8408207e-07 -1.9419139e-07 -1.4587296e-07 -2.1218186e-07 -389.2849 0 836700 -389.2849 -389.2849 -1.4353758e-08 -4.7635287e-09 -1.1777042e-08 -2.6520702e-08 -389.2849 0 836740 -389.2849 -389.2849 -9.384557e-09 -5.1572108e-09 -1.7246039e-08 -5.7504216e-09 -389.2849 0 Loop time of 0.543385 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284761543 -389.2849016 -389.2849016 Force two-norm initial, final = 0.195872 2.38217e-11 Force max component initial, final = 0.180774 2.04713e-11 Final line search alpha, max atom move = 1 2.04713e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45067 | 0.45067 | 0.45067 | 0.0 | 82.94 Neigh | 0.015395 | 0.015395 | 0.015395 | 0.0 | 2.83 Comm | 0.018534 | 0.018534 | 0.018534 | 0.0 | 3.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.13 Other | | 0.0579 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836740 -389.2858 -389.2858 49.196829 -33.138745 10.124183 170.60505 -389.2858 0 836800 -389.28596 -389.28596 17.366685 22.38442 11.819517 17.896117 -389.28596 0 836900 -389.28597 -389.28597 -0.054956088 0.73330943 -0.098673416 -0.79950427 -389.28597 0 837000 -389.28597 -389.28597 -0.032728096 -0.033887646 -0.033230231 -0.03106641 -389.28597 0 837100 -389.28597 -389.28597 -2.03656e-06 7.6767048e-05 3.7249538e-05 -0.00012012627 -389.28597 0 837193 -389.28597 -389.28597 2.2374778e-08 -8.7120652e-09 1.706388e-08 5.8772518e-08 -389.28597 0 Loop time of 0.29244 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285795358 -389.285974291 -389.285974291 Force two-norm initial, final = 0.20809 1.17248e-10 Force max component initial, final = 0.2025 6.97501e-11 Final line search alpha, max atom move = 1 6.97501e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23415 | 0.23415 | 0.23415 | 0.0 | 80.07 Neigh | 0.017536 | 0.017536 | 0.017536 | 0.0 | 6.00 Comm | 0.010392 | 0.010392 | 0.010392 | 0.0 | 3.55 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.13 Other | | 0.02991 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837193 -389.29607 -389.29607 76.059487 11.745138 28.028331 188.40499 -389.29607 0 837200 -389.29616 -389.29616 -3.9778293 -2.6999602 -3.3957032 -5.8378245 -389.29616 0 837300 -389.29629 -389.29629 -0.5416467 -0.53625823 -0.93979921 -0.14888266 -389.29629 0 837400 -389.29629 -389.29629 -0.40547452 -0.15019042 -0.50011469 -0.56611844 -389.29629 0 837500 -389.29629 -389.29629 -0.42779926 -0.47692045 -0.75372014 -0.05275719 -389.29629 0 837600 -389.29629 -389.29629 -0.023620124 -0.07087965 -0.029040734 0.029060013 -389.29629 0 837700 -389.29629 -389.29629 0.00025978929 -0.0014432314 0.00092085746 0.0013017419 -389.29629 0 837785 -389.29629 -389.29629 -2.4989458e-05 -1.8058866e-05 -2.9901124e-05 -2.7008384e-05 -389.29629 0 Loop time of 0.370205 on 1 procs for 592 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296072291 -389.296292048 -389.296292048 Force two-norm initial, final = 0.228369 7.47745e-08 Force max component initial, final = 0.223647 3.55009e-08 Final line search alpha, max atom move = 1 3.55009e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30309 | 0.30309 | 0.30309 | 0.0 | 81.87 Neigh | 0.015952 | 0.015952 | 0.015952 | 0.0 | 4.31 Comm | 0.012724 | 0.012724 | 0.012724 | 0.0 | 3.44 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.13 Other | | 0.03785 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837785 -389.31384 -389.31384 115.16102 89.657901 49.497869 206.32728 -389.31384 0 837800 -389.314 -389.314 0.77172944 3.3377398 1.9691614 -2.9917129 -389.314 0 837900 -389.31409 -389.31409 0.15434087 -0.41610449 -0.90642065 1.7855478 -389.31409 0 838000 -389.31409 -389.31409 -0.19360539 1.3770429 -0.5499566 -1.4079025 -389.31409 0 838100 -389.31409 -389.31409 -1.0484156 -1.2757035 -0.64156491 -1.2279783 -389.31409 0 838200 -389.31409 -389.31409 0.34193377 -0.69341144 0.73134537 0.98786738 -389.31409 0 838300 -389.31409 -389.31409 0.12192389 0.30467487 0.51416262 -0.45306581 -389.31409 0 838400 -389.31409 -389.31409 0.06277844 -0.10720001 0.10679327 0.18874206 -389.31409 0 838500 -389.31409 -389.31409 -0.041114856 -0.055767839 -0.051778012 -0.015798716 -389.31409 0 838600 -389.31409 -389.31409 -5.1385698e-05 0.00013575293 -0.00037611044 8.6200416e-05 -389.31409 0 838700 -389.31409 -389.31409 -3.0059866e-07 -1.4339426e-07 3.5665652e-07 -1.1150582e-06 -389.31409 0 838800 -389.31409 -389.31409 1.9699007e-09 5.3521763e-10 1.0660028e-10 5.2678842e-09 -389.31409 0 838900 -389.31409 -389.31409 2.3649939e-09 3.6598427e-09 -9.8089557e-10 4.4160345e-09 -389.31409 0 838914 -389.31409 -389.31409 4.4056089e-09 4.3651404e-09 4.5644345e-09 4.2872516e-09 -389.31409 0 Loop time of 0.722111 on 1 procs for 1129 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313842107 -389.314093745 -389.314093745 Force two-norm initial, final = 0.274917 9.50716e-12 Force max component initial, final = 0.244953 5.42031e-12 Final line search alpha, max atom move = 1 5.42031e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60396 | 0.60396 | 0.60396 | 0.0 | 83.64 Neigh | 0.015896 | 0.015896 | 0.015896 | 0.0 | 2.20 Comm | 0.024209 | 0.024209 | 0.024209 | 0.0 | 3.35 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.14 Other | | 0.07679 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838914 -389.33647 -389.33647 123.95704 146.30415 41.399157 184.16781 -389.33647 0 839000 -389.33668 -389.33668 -1.4205888 -0.12559975 -0.66072755 -3.4754391 -389.33668 0 839100 -389.33668 -389.33668 -0.89571479 -1.1032347 -0.62446061 -0.95944911 -389.33668 0 839200 -389.33668 -389.33668 -0.97497986 -0.66783416 -0.81836303 -1.4387424 -389.33668 0 839300 -389.33668 -389.33668 0.4523864 0.49708007 0.30042288 0.55965625 -389.33668 0 839400 -389.33668 -389.33668 0.01316366 0.017626297 0.0089335712 0.012931112 -389.33668 0 839500 -389.33668 -389.33668 0.0044306063 0.0033188728 0.0082523708 0.0017205754 -389.33668 0 839600 -389.33668 -389.33668 8.1623384e-07 -4.311629e-06 1.0260204e-05 -3.4998734e-06 -389.33668 0 839700 -389.33668 -389.33668 -1.9117514e-09 -1.9698076e-11 -6.9607854e-11 -5.6459483e-09 -389.33668 0 839800 -389.33668 -389.33668 6.5167583e-10 -9.7370077e-11 2.2782696e-09 -2.2587205e-10 -389.33668 0 839882 -389.33668 -389.33668 -1.6755264e-09 -3.2585491e-09 -1.2681787e-09 -4.9985146e-10 -389.33668 0 Loop time of 0.624547 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336469193 -389.336683466 -389.336683466 Force two-norm initial, final = 0.284645 4.61917e-12 Force max component initial, final = 0.218685 3.86962e-12 Final line search alpha, max atom move = 1 3.86962e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51825 | 0.51825 | 0.51825 | 0.0 | 82.98 Neigh | 0.016697 | 0.016697 | 0.016697 | 0.0 | 2.67 Comm | 0.021429 | 0.021429 | 0.021429 | 0.0 | 3.43 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.14 Other | | 0.06716 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839882 -389.36015 -389.36015 71.447011 103.02209 16.941355 94.377582 -389.36015 0 839900 -389.36022 -389.36022 -23.944645 -26.499855 -24.986149 -20.347932 -389.36022 0 840000 -389.36023 -389.36023 -0.73452128 -0.55708787 -0.60909221 -1.0373838 -389.36023 0 840100 -389.36023 -389.36023 -0.091308549 -0.26127999 -0.083988874 0.07134322 -389.36023 0 840200 -389.36023 -389.36023 -0.077591503 -0.097498425 -0.046098229 -0.089177853 -389.36023 0 840300 -389.36023 -389.36023 -0.0023202556 0.01489161 -0.011662373 -0.010190004 -389.36023 0 840400 -389.36023 -389.36023 -0.00052848925 -0.00066316896 -0.00053191747 -0.00039038134 -389.36023 0 840500 -389.36023 -389.36023 -0.00015499029 -0.00021483585 -5.9149449e-05 -0.00019098558 -389.36023 0 840600 -389.36023 -389.36023 -2.018133e-07 -1.9919809e-07 -2.0690883e-07 -1.9933296e-07 -389.36023 0 840690 -389.36023 -389.36023 9.92322e-09 1.8757113e-08 1.6453868e-08 -5.4413205e-09 -389.36023 0 Loop time of 0.501111 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360153457 -389.360228303 -389.360228303 Force two-norm initial, final = 0.168737 3.21972e-11 Force max component initial, final = 0.122355 2.22775e-11 Final line search alpha, max atom move = 1 2.22775e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42396 | 0.42396 | 0.42396 | 0.0 | 84.60 Neigh | 0.0054414 | 0.0054414 | 0.0054414 | 0.0 | 1.09 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 3.35 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.14 Other | | 0.05405 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840690 -389.37882 -389.37882 20.034997 34.20224 3.8778773 22.024873 -389.37882 0 840700 -389.37885 -389.37885 0.16385107 0.10645777 0.37767639 0.0074190444 -389.37885 0 840800 -389.37885 -389.37885 -0.034059306 0.020411779 -0.13069715 0.008107449 -389.37885 0 840900 -389.37885 -389.37885 0.010133665 0.043595546 -0.066775565 0.053581014 -389.37885 0 841000 -389.37885 -389.37885 0.040633457 0.034937735 0.0039748274 0.082987809 -389.37885 0 841100 -389.37885 -389.37885 0.0012731371 0.0013461925 0.0012362792 0.0012369396 -389.37885 0 841200 -389.37885 -389.37885 4.6312684e-06 4.2231401e-06 5.3977018e-06 4.2729633e-06 -389.37885 0 841232 -389.37885 -389.37885 6.9669231e-08 9.9370802e-08 9.4282229e-08 1.5354663e-08 -389.37885 0 Loop time of 0.34956 on 1 procs for 542 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378815809 -389.378850677 -389.378850677 Force two-norm initial, final = 0.053383 3.25641e-10 Force max component initial, final = 0.0406248 1.1803e-10 Final line search alpha, max atom move = 1 1.1803e-10 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29709 | 0.29709 | 0.29709 | 0.0 | 84.99 Neigh | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.35 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 3.35 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.15 Other | | 0.03894 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841232 -389.38736 -389.38736 -39.311084 -52.519985 0.56723189 -65.980498 -389.38736 0 841300 -389.38743 -389.38743 -1.0259561 -2.1814043 1.3464883 -2.2429522 -389.38743 0 841400 -389.38744 -389.38744 -1.331026 -0.74626983 -1.1635451 -2.083263 -389.38744 0 841500 -389.38744 -389.38744 -0.14443719 -0.30472637 -0.30739153 0.17880633 -389.38744 0 841600 -389.38744 -389.38744 -0.14844867 0.073387877 -0.12615231 -0.39258156 -389.38744 0 841700 -389.38744 -389.38744 -0.011120953 0.018581733 -0.052752538 0.00080794726 -389.38744 0 841800 -389.38744 -389.38744 -0.0046080966 -0.0031863721 -0.0049795134 -0.0056584043 -389.38744 0 841824 -389.38744 -389.38744 -0.00010404299 0.00016206079 -0.00064065148 0.00016646171 -389.38744 0 Loop time of 0.389507 on 1 procs for 592 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387361328 -389.387437484 -389.387437484 Force two-norm initial, final = 0.102399 9.28052e-07 Force max component initial, final = 0.0783724 7.60878e-07 Final line search alpha, max atom move = 1 7.60878e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32736 | 0.32736 | 0.32736 | 0.0 | 84.05 Neigh | 0.0043132 | 0.0043132 | 0.0043132 | 0.0 | 1.11 Comm | 0.013491 | 0.013491 | 0.013491 | 0.0 | 3.46 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.15 Other | | 0.04364 | | | 11.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841824 -389.38148 -389.38148 -84.054288 -100.95315 -4.3547079 -146.85501 -389.38148 0 841900 -389.38167 -389.38167 -2.6746944 0.12675677 -16.351427 8.2005864 -389.38167 0 842000 -389.38168 -389.38168 0.79250384 1.3485722 0.31459231 0.71434706 -389.38168 0 842100 -389.38168 -389.38168 0.093724076 0.046043464 0.13606513 0.09906363 -389.38168 0 842200 -389.38168 -389.38168 0.027595643 -0.52621671 -0.24686172 0.85586536 -389.38168 0 842300 -389.38168 -389.38168 4.0481142e-05 0.00099605628 -0.00028139969 -0.00059321316 -389.38168 0 842356 -389.38168 -389.38168 -0.00088539968 -0.00027932189 -0.0010701099 -0.0013067672 -389.38168 0 Loop time of 0.353855 on 1 procs for 532 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381475534 -389.38167696 -389.38167696 Force two-norm initial, final = 0.213017 2.47226e-06 Force max component initial, final = 0.174423 1.55214e-06 Final line search alpha, max atom move = 1 1.55214e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28863 | 0.28863 | 0.28863 | 0.0 | 81.57 Neigh | 0.01407 | 0.01407 | 0.01407 | 0.0 | 3.98 Comm | 0.012424 | 0.012424 | 0.012424 | 0.0 | 3.51 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.14 Other | | 0.03814 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 42 Dangerous builds = 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 : 842356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842356 -389.3577 -389.3577 -69.553758 -102.0166 -5.9046554 -100.74002 -389.3577 0 842400 -389.35778 -389.35778 11.076298 9.7667322 8.2645723 15.19759 -389.35778 0 842500 -389.35779 -389.35779 -1.1896875 -0.7978117 -1.0366323 -1.7346185 -389.35779 0 842600 -389.35779 -389.35779 -0.23103092 -0.069519971 -0.2621442 -0.36142859 -389.35779 0 842700 -389.35779 -389.35779 -0.048401312 0.021085433 -0.030220451 -0.13606892 -389.35779 0 842800 -389.35779 -389.35779 -0.00057715673 -0.00020973256 -0.00064134704 -0.00088039058 -389.35779 0 842867 -389.35779 -389.35779 9.1946277e-05 0.00013377214 0.00011903646 2.303023e-05 -389.35779 0 Loop time of 0.336379 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357699412 -389.357785406 -389.357785406 Force two-norm initial, final = 0.172115 2.35988e-07 Force max component initial, final = 0.121148 1.58854e-07 Final line search alpha, max atom move = 1 1.58854e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28113 | 0.28113 | 0.28113 | 0.0 | 83.58 Neigh | 0.0054727 | 0.0054727 | 0.0054727 | 0.0 | 1.63 Comm | 0.011635 | 0.011635 | 0.011635 | 0.0 | 3.46 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.15 Other | | 0.03754 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 842867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842867 -389.30909 -389.30909 4.2427855 -88.382586 11.440022 89.670921 -389.30909 0 842900 -389.30979 -389.30979 6.2547641 5.7498291 3.1829568 9.8315063 -389.30979 0 843000 -389.30981 -389.30981 -1.8254446 -1.8396704 0.51370336 -4.1503668 -389.30981 0 843100 -389.30981 -389.30981 -0.29584786 -0.4093094 -0.21569572 -0.26253845 -389.30981 0 843200 -389.30981 -389.30981 -0.32216158 -0.21368994 -0.38487478 -0.36792001 -389.30981 0 843300 -389.30981 -389.30981 -0.0024112009 -0.028471368 0.036935282 -0.015697517 -389.30981 0 843310 -389.30981 -389.30981 -0.10990377 -0.091498086 -0.12282817 -0.11538505 -389.30981 0 Loop time of 0.296033 on 1 procs for 443 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309094851 -389.309806006 -389.309806006 Force two-norm initial, final = 0.181539 0.000229081 Force max component initial, final = 0.106476 0.000145836 Final line search alpha, max atom move = 1 0.000145836 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24166 | 0.24166 | 0.24166 | 0.0 | 81.63 Neigh | 0.012337 | 0.012337 | 0.012337 | 0.0 | 4.17 Comm | 0.010321 | 0.010321 | 0.010321 | 0.0 | 3.49 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.14 Other | | 0.03122 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843310 -389.23323 -389.23323 97.363777 -28.452376 34.647306 285.8964 -389.23323 0 843400 -389.23554 -389.23554 2.2790255 -0.35752032 6.2900979 0.90449892 -389.23554 0 843500 -389.23554 -389.23554 1.6510676 3.0455119 -0.51027685 2.4179677 -389.23554 0 843600 -389.23554 -389.23554 0.16067581 0.19936005 0.15247858 0.13018879 -389.23554 0 843700 -389.23554 -389.23554 -0.5450333 -0.62303888 -0.68962631 -0.32243469 -389.23554 0 843800 -389.23554 -389.23554 -0.00065366322 -0.00063404713 -0.00066967504 -0.00065726747 -389.23554 0 843900 -389.23554 -389.23554 -3.864357e-05 -3.0872816e-08 -8.1535863e-05 -3.4363973e-05 -389.23554 0 843963 -389.23554 -389.23554 1.6119025e-06 3.7911708e-06 1.9377211e-07 8.5076469e-07 -389.23554 0 Loop time of 0.430266 on 1 procs for 653 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233227713 -389.235541417 -389.235541417 Force two-norm initial, final = 0.387693 4.77226e-09 Force max component initial, final = 0.339481 4.50347e-09 Final line search alpha, max atom move = 1 4.50347e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35322 | 0.35322 | 0.35322 | 0.0 | 82.09 Neigh | 0.015382 | 0.015382 | 0.015382 | 0.0 | 3.58 Comm | 0.014866 | 0.014866 | 0.014866 | 0.0 | 3.46 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.15 Other | | 0.04605 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 51 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843963 -389.13565 -389.13565 217.51551 91.253495 60.857051 500.43599 -389.13565 0 844000 -389.14026 -389.14026 -5.6245548 -7.291019 -3.9298803 -5.6527651 -389.14026 0 844100 -389.14039 -389.14039 1.0559761 0.94774681 1.0207753 1.1994061 -389.14039 0 844200 -389.14039 -389.14039 0.1320946 0.17658663 0.10156329 0.11813388 -389.14039 0 844300 -389.14039 -389.14039 0.038847912 -0.13302118 0.14071767 0.10884725 -389.14039 0 844365 -389.14039 -389.14039 -0.014619851 -0.016485751 -0.013766225 -0.013607576 -389.14039 0 Loop time of 0.283593 on 1 procs for 402 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135650735 -389.140388214 -389.140388214 Force two-norm initial, final = 0.658207 3.04985e-05 Force max component initial, final = 0.594322 1.9589e-05 Final line search alpha, max atom move = 1 1.9589e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22201 | 0.22201 | 0.22201 | 0.0 | 78.29 Neigh | 0.02122 | 0.02122 | 0.02122 | 0.0 | 7.48 Comm | 0.010287 | 0.010287 | 0.010287 | 0.0 | 3.63 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.13 Other | | 0.02963 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844365 -389.02576 -389.02576 333.26815 223.07159 96.485377 680.24749 -389.02576 0 844400 -389.03288 -389.03288 -7.8632396 -45.37261 -12.541066 34.323957 -389.03288 0 844500 -389.03319 -389.03319 -2.3760454 -2.2138409 -4.7362476 -0.17804772 -389.03319 0 844600 -389.03319 -389.03319 -2.1955522 -1.0620754 -0.39140242 -5.1331787 -389.03319 0 844700 -389.0332 -389.0332 -1.2974285 -0.97548518 -2.4478659 -0.46893448 -389.0332 0 844800 -389.0332 -389.0332 0.086503004 0.25558477 0.12559156 -0.12166732 -389.0332 0 844900 -389.0332 -389.0332 6.2925851e-05 8.7569381e-05 -0.00010277202 0.00020398019 -389.0332 0 845000 -389.0332 -389.0332 9.5095659e-07 1.1205579e-06 -5.1635607e-06 6.8958726e-06 -389.0332 0 845100 -389.0332 -389.0332 -4.207955e-08 -4.849692e-08 -4.4927395e-08 -3.2814334e-08 -389.0332 0 845175 -389.0332 -389.0332 1.5316941e-09 2.3789183e-09 4.5089297e-09 -2.2927659e-09 -389.0332 0 Loop time of 0.523336 on 1 procs for 810 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025762242 -389.033198972 -389.033198972 Force two-norm initial, final = 0.911273 1.40831e-11 Force max component initial, final = 0.80814 5.35898e-12 Final line search alpha, max atom move = 1 5.35898e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42326 | 0.42326 | 0.42326 | 0.0 | 80.88 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 4.80 Comm | 0.018652 | 0.018652 | 0.018652 | 0.0 | 3.56 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.13 Other | | 0.05545 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845175 -388.91361 -388.91361 414.81787 309.60381 138.3376 796.51219 -388.91361 0 845200 -388.92251 -388.92251 -13.131448 -66.875486 31.291933 -3.8107902 -388.92251 0 845300 -388.92314 -388.92314 -21.864344 -9.9073116 -22.686768 -32.998951 -388.92314 0 845400 -388.92315 -388.92315 -1.8009778 -4.2108805 -0.24278792 -0.94926497 -388.92315 0 845500 -388.92315 -388.92315 -1.1045641 -0.019996396 -2.3759747 -0.91772132 -388.92315 0 845600 -388.92315 -388.92315 -0.028457257 0.052001698 -0.018165468 -0.119208 -388.92315 0 845700 -388.92315 -388.92315 -0.0029589756 0.00025573457 -0.0022538223 -0.0068788392 -388.92315 0 845800 -388.92315 -388.92315 0.0024092937 0.002390848 0.0021503954 0.0026866377 -388.92315 0 845900 -388.92315 -388.92315 5.0187014e-06 7.3698892e-06 5.8664428e-06 1.8197721e-06 -388.92315 0 846000 -388.92315 -388.92315 1.9963671e-08 9.8101806e-08 -6.8238694e-08 3.0027901e-08 -388.92315 0 846061 -388.92315 -388.92315 -1.0010052e-08 -7.7047898e-09 -1.6376483e-08 -5.9488822e-09 -388.92315 0 Loop time of 0.605813 on 1 procs for 886 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.913612181 -388.923150763 -388.923150763 Force two-norm initial, final = 1.08266 2.98378e-11 Force max component initial, final = 0.946766 1.94769e-11 Final line search alpha, max atom move = 1 1.94769e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49045 | 0.49045 | 0.49045 | 0.0 | 80.96 Neigh | 0.026821 | 0.026821 | 0.026821 | 0.0 | 4.43 Comm | 0.02135 | 0.02135 | 0.02135 | 0.0 | 3.52 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.03 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.14 Other | | 0.06617 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846061 -388.80591 -388.80591 428.74996 311.43951 148.78495 826.02541 -388.80591 0 846100 -388.81568 -388.81568 31.857601 15.617629 70.174688 9.7804861 -388.81568 0 846200 -388.81633 -388.81633 -2.0400997 -1.8845492 -2.4543719 -1.7813781 -388.81633 0 846300 -388.81633 -388.81633 -0.60363009 -1.1715484 0.12346774 -0.76280959 -388.81633 0 846400 -388.81633 -388.81633 -0.2535269 -0.4564881 -0.17224003 -0.13185257 -388.81633 0 846500 -388.81633 -388.81633 0.093956762 -0.17825506 0.18202945 0.2780959 -388.81633 0 846600 -388.81633 -388.81633 -0.0001571631 -0.00060186563 -0.0032960064 0.0034263828 -388.81633 0 846700 -388.81633 -388.81633 -7.4925004e-05 -6.9434646e-05 -7.5221435e-05 -8.0118932e-05 -388.81633 0 846800 -388.81633 -388.81633 8.4317283e-09 5.9472409e-07 4.7265874e-07 -1.0420876e-06 -388.81633 0 846900 -388.81633 -388.81633 2.8843714e-10 1.1385024e-08 -7.8449538e-09 -2.6747589e-09 -388.81633 0 846954 -388.81633 -388.81633 5.5621854e-09 7.2120491e-09 8.417048e-09 1.057459e-09 -388.81633 0 Loop time of 0.591626 on 1 procs for 893 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 = -388.805914903 -388.816330688 -388.816330688 Force two-norm initial, final = 1.11653 1.5776e-11 Force max component initial, final = 0.982511 1.00183e-11 Final line search alpha, max atom move = 1 1.00183e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47893 | 0.47893 | 0.47893 | 0.0 | 80.95 Neigh | 0.028798 | 0.028798 | 0.028798 | 0.0 | 4.87 Comm | 0.020775 | 0.020775 | 0.020775 | 0.0 | 3.51 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.14 Other | | 0.06216 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846954 -388.70845 -388.70845 439.24589 337.239 162.88604 817.61263 -388.70845 0 847000 -388.71922 -388.71922 17.656799 25.927248 23.80949 3.233658 -388.71922 0 847100 -388.7196 -388.7196 -0.29199214 -1.0080534 -0.71148064 0.84355767 -388.7196 0 847200 -388.71963 -388.71963 1.8901054 2.6164603 1.7512111 1.3026449 -388.71963 0 847300 -388.71963 -388.71963 0.29675346 0.71289822 0.071652194 0.10570997 -388.71963 0 847400 -388.71963 -388.71963 -0.066025001 -0.13788833 -0.20519825 0.14501157 -388.71963 0 847500 -388.71963 -388.71963 0.0052173424 0.037916453 0.00086175474 -0.02312618 -388.71963 0 847600 -388.71963 -388.71963 -0.0017113688 0.089476389 -0.068626887 -0.025983609 -388.71963 0 847700 -388.71963 -388.71963 0.12685885 0.046869821 0.14811492 0.1855918 -388.71963 0 847800 -388.71963 -388.71963 6.7927519e-06 0.00017835197 -9.6051372e-05 -6.1922341e-05 -388.71963 0 847900 -388.71963 -388.71963 1.9602019e-05 2.318227e-05 1.6470307e-05 1.9153481e-05 -388.71963 0 848000 -388.71963 -388.71963 -1.708646e-08 3.8411136e-09 -1.4253406e-07 8.7433565e-08 -388.71963 0 848100 -388.71963 -388.71963 -4.1051972e-09 -7.4413366e-09 -2.8836567e-09 -1.9905982e-09 -388.71963 0 848124 -388.71963 -388.71963 3.635506e-09 8.180631e-09 2.4500692e-10 2.4808799e-09 -388.71963 0 Loop time of 0.768479 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708446056 -388.719633026 -388.719633026 Force two-norm initial, final = 1.11855 1.28005e-11 Force max component initial, final = 0.973232 9.7461e-12 Final line search alpha, max atom move = 1 9.7461e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62293 | 0.62293 | 0.62293 | 0.0 | 81.06 Neigh | 0.036051 | 0.036051 | 0.036051 | 0.0 | 4.69 Comm | 0.027146 | 0.027146 | 0.027146 | 0.0 | 3.53 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.13 Other | | 0.08112 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848124 -388.70526 -388.70526 64.100368 -0.029549827 56.364206 135.96645 -388.70526 0 848200 -388.70557 -388.70557 1.4082207 1.8229347 2.8980553 -0.49632792 -388.70557 0 848300 -388.70558 -388.70558 0.93442261 1.8472059 0.34652104 0.60954084 -388.70558 0 848400 -388.70558 -388.70558 1.576554 1.7512097 1.7839929 1.1944596 -388.70558 0 848500 -388.70558 -388.70558 1.3667645 1.3644443 1.0132011 1.7226481 -388.70558 0 848600 -388.70558 -388.70558 0.022029073 0.0009948849 0.018853008 0.046239328 -388.70558 0 848700 -388.70558 -388.70558 0.00029647452 0.0040029414 -0.00097861717 -0.0021349007 -388.70558 0 848800 -388.70558 -388.70558 -0.010131757 -0.01021004 -0.010933304 -0.0092519275 -388.70558 0 848882 -388.70558 -388.70558 0.00017496603 0.00042647714 -0.00011179792 0.00021021887 -388.70558 0 Loop time of 0.469269 on 1 procs for 758 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.705262987 -388.705579937 -388.705579937 Force two-norm initial, final = 0.180959 6.02697e-07 Force max component initial, final = 0.161985 5.08213e-07 Final line search alpha, max atom move = 1 5.08213e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39407 | 0.39407 | 0.39407 | 0.0 | 83.98 Neigh | 0.0080619 | 0.0080619 | 0.0080619 | 0.0 | 1.72 Comm | 0.015863 | 0.015863 | 0.015863 | 0.0 | 3.38 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.14 Other | | 0.0505 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848882 -388.61454 -388.61454 432.59883 355.60265 168.81973 773.37412 -388.61454 0 848900 -388.62514 -388.62514 -9.491112 -0.31069985 -22.077044 -6.0855921 -388.62514 0 849000 -388.62775 -388.62775 -0.467258 -0.12653504 -0.86494939 -0.41028958 -388.62775 0 849100 -388.62775 -388.62775 -1.1325027 -2.4924372 -0.66445005 -0.24062069 -388.62775 0 849200 -388.62775 -388.62775 -1.5169237 -1.6987583 -0.55982835 -2.2921846 -388.62775 0 849300 -388.62775 -388.62775 0.097714375 0.20808381 0.17167886 -0.086619549 -388.62775 0 849400 -388.62775 -388.62775 -0.027468683 -0.027773279 -0.022537637 -0.032095133 -388.62775 0 849500 -388.62775 -388.62775 3.4875886e-07 -6.261705e-06 2.7795849e-06 4.5283967e-06 -388.62775 0 849600 -388.62775 -388.62775 -1.72961e-06 -2.7658161e-06 -2.0952158e-06 -3.2779814e-07 -388.62775 0 849614 -388.62775 -388.62775 -1.4600238e-08 2.5967224e-07 -3.1593929e-07 1.2466328e-08 -388.62775 0 Loop time of 0.456099 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614543946 -388.627754275 -388.627754275 Force two-norm initial, final = 1.07588 9.20849e-10 Force max component initial, final = 0.921507 3.769e-10 Final line search alpha, max atom move = 1 3.769e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37481 | 0.37481 | 0.37481 | 0.0 | 82.18 Neigh | 0.017332 | 0.017332 | 0.017332 | 0.0 | 3.80 Comm | 0.015749 | 0.015749 | 0.015749 | 0.0 | 3.45 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.14 Other | | 0.04744 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849614 -388.56308 -388.56308 420.56811 398.67656 169.45047 693.57731 -388.56308 0 849700 -388.5815 -388.5815 -26.060944 -82.361337 -2.8483338 7.0268384 -388.5815 0 849800 -388.58212 -388.58212 -1.5128311 -3.3330431 -0.050318633 -1.1551316 -388.58212 0 849900 -388.58214 -388.58214 -0.66498049 -0.71792352 -0.79035277 -0.48666519 -388.58214 0 850000 -388.58215 -388.58215 -0.18457248 -0.21210063 -0.26107292 -0.080543874 -388.58215 0 850100 -388.58215 -388.58215 7.6909753e-06 -0.0026032014 0.0015723936 0.0010538808 -388.58215 0 850200 -388.58215 -388.58215 5.7978752e-06 9.6215153e-06 4.3410074e-06 3.4311028e-06 -388.58215 0 850300 -388.58215 -388.58215 -5.3621152e-07 -1.7032929e-06 -9.4165291e-07 1.0363112e-06 -388.58215 0 850400 -388.58215 -388.58215 1.9165781e-09 2.0101547e-09 3.2997075e-09 4.3987198e-10 -388.58215 0 850432 -388.58215 -388.58215 -1.211916e-09 7.5321095e-09 -9.2661309e-09 -1.9017267e-09 -388.58215 0 Loop time of 0.548011 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.563081872 -388.582146423 -388.582146423 Force two-norm initial, final = 1.00804 1.77232e-11 Force max component initial, final = 0.827361 1.1078e-11 Final line search alpha, max atom move = 1 1.1078e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42822 | 0.42822 | 0.42822 | 0.0 | 78.14 Neigh | 0.045216 | 0.045216 | 0.045216 | 0.0 | 8.25 Comm | 0.019732 | 0.019732 | 0.019732 | 0.0 | 3.60 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.13 Other | | 0.05399 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 Neighbor list builds = 137 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850432 -388.55968 -388.55968 421.86141 461.04964 147.24831 657.28627 -388.55968 0 850500 -388.5764 -388.5764 -44.866973 -32.924587 -21.853607 -79.822726 -388.5764 0 850600 -388.57816 -388.57816 -47.456369 -53.07382 -49.550769 -39.744519 -388.57816 0 850700 -388.57818 -388.57818 1.3177072 -1.58026 6.4039306 -0.87054893 -388.57818 0 850800 -388.57818 -388.57818 -0.8907216 -7.7582345 2.829441 2.2566287 -388.57818 0 850900 -388.57819 -388.57819 1.0490075 1.6123381 0.82488259 0.70980177 -388.57819 0 851000 -388.57819 -388.57819 0.87552186 0.61466067 2.3395052 -0.32760031 -388.57819 0 851100 -388.57819 -388.57819 0.71908066 0.73140715 1.1871039 0.23873097 -388.57819 0 851200 -388.57819 -388.57819 -0.45994208 -0.62364317 -0.20081115 -0.55537192 -388.57819 0 851300 -388.57819 -388.57819 -0.053894877 -0.033277157 -0.060296773 -0.0681107 -388.57819 0 851400 -388.57819 -388.57819 -0.11040912 -0.088651746 -0.15802575 -0.084549853 -388.57819 0 851500 -388.57819 -388.57819 -0.00024370957 0.013127471 -0.017571715 0.003713116 -388.57819 0 851600 -388.57819 -388.57819 -3.9317209e-05 0.00016488481 -0.00032306018 4.0223746e-05 -388.57819 0 851639 -388.57819 -388.57819 -1.0082509e-06 -7.0859183e-07 -1.1167293e-06 -1.1994314e-06 -388.57819 0 Loop time of 0.826269 on 1 procs for 1207 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.559677859 -388.57818727 -388.57818727 Force two-norm initial, final = 0.99702 8.61418e-09 Force max component initial, final = 0.785584 2.49295e-09 Final line search alpha, max atom move = 1 2.49295e-09 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66208 | 0.66208 | 0.66208 | 0.0 | 80.13 Neigh | 0.048095 | 0.048095 | 0.048095 | 0.0 | 5.82 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 3.52 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.03 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.13 Other | | 0.08567 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 148 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851639 -388.58797 -388.58797 353.23723 417.27603 108.01763 534.41805 -388.58797 0 851700 -388.59493 -388.59493 26.593994 44.959798 -9.9322587 44.754444 -388.59493 0 851800 -388.59537 -388.59537 -6.5857009 -21.303018 -3.3103847 4.8563001 -388.59537 0 851900 -388.59537 -388.59537 -0.92786702 -0.86034194 -1.1937968 -0.72946235 -388.59537 0 852000 -388.59538 -388.59538 -3.0511687 -3.1210798 -3.1651451 -2.8672813 -388.59538 0 852100 -388.59538 -388.59538 0.04886619 0.15660639 -0.099162701 0.089154883 -388.59538 0 852200 -388.59538 -388.59538 0.031984135 -0.026293968 0.076811366 0.045435007 -388.59538 0 852300 -388.59538 -388.59538 0.025653717 -0.033866064 0.10140506 0.0094221561 -388.59538 0 852365 -388.59538 -388.59538 -0.015657719 -0.017678689 -0.0233883 -0.0059061677 -388.59538 0 Loop time of 0.479689 on 1 procs for 726 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.587974258 -388.59537748 -388.59537748 Force two-norm initial, final = 0.835503 4.23357e-05 Force max component initial, final = 0.639995 2.80464e-05 Final line search alpha, max atom move = 1 2.80464e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38625 | 0.38625 | 0.38625 | 0.0 | 80.52 Neigh | 0.025239 | 0.025239 | 0.025239 | 0.0 | 5.26 Comm | 0.017033 | 0.017033 | 0.017033 | 0.0 | 3.55 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.13 Other | | 0.05042 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852365 -388.61338 -388.61338 259.83924 306.70186 88.183633 384.63223 -388.61338 0 852400 -388.61557 -388.61557 -14.936491 8.6286169 -9.2854442 -44.152647 -388.61557 0 852500 -388.61606 -388.61606 -13.511347 -14.640984 -15.180977 -10.712082 -388.61606 0 852600 -388.6161 -388.6161 -9.2251276 -6.3301501 -8.3026375 -13.042595 -388.6161 0 852700 -388.61611 -388.61611 -5.4719699 -4.2835395 -6.3016779 -5.8306922 -388.61611 0 852800 -388.61612 -388.61612 0.25364188 0.17125372 0.41181288 0.17785903 -388.61612 0 852900 -388.61612 -388.61612 0.18110588 0.37762827 0.25201086 -0.086321506 -388.61612 0 853000 -388.61612 -388.61612 0.069186183 0.013170819 0.050079612 0.14430812 -388.61612 0 853100 -388.61612 -388.61612 0.00065836364 0.00073796021 -0.00093577533 0.0021729061 -388.61612 0 853143 -388.61612 -388.61612 -3.1599575e-05 -0.0011456997 0.00086733676 0.00018356426 -388.61612 0 Loop time of 0.546584 on 1 procs for 778 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613381096 -388.61612331 -388.61612331 Force two-norm initial, final = 0.607088 1.74581e-06 Force max component initial, final = 0.461144 1.37416e-06 Final line search alpha, max atom move = 1 1.37416e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41122 | 0.41122 | 0.41122 | 0.0 | 75.23 Neigh | 0.061518 | 0.061518 | 0.061518 | 0.0 | 11.26 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 3.72 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.13 Other | | 0.05265 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853143 -388.62922 -388.62922 106.40653 124.87713 38.640963 155.70149 -388.62922 0 853200 -388.62964 -388.62964 2.1809927 2.8196871 3.8514936 -0.12820266 -388.62964 0 853300 -388.62965 -388.62965 1.0948086 0.94981583 0.9465727 1.3880373 -388.62965 0 853400 -388.62965 -388.62965 1.4166747 1.0838541 2.8046638 0.36150615 -388.62965 0 853500 -388.62965 -388.62965 2.1093353 -2.0636463 1.378901 7.0127513 -388.62965 0 853600 -388.62966 -388.62966 1.0508669 0.80073417 1.5182338 0.83363291 -388.62966 0 853700 -388.62966 -388.62966 0.030849207 0.025697607 0.041549968 0.025300045 -388.62966 0 853800 -388.62966 -388.62966 0.0034960458 0.0067545214 0.0022327027 0.0015009132 -388.62966 0 853900 -388.62966 -388.62966 1.5160162e-06 -5.5501856e-08 3.1354178e-06 1.4681325e-06 -388.62966 0 854000 -388.62966 -388.62966 4.2330691e-09 1.0068505e-08 -4.0924558e-09 6.7231583e-09 -388.62966 0 854016 -388.62966 -388.62966 1.0710683e-08 6.0833474e-09 2.6021177e-08 2.7524281e-11 -388.62966 0 Loop time of 0.553943 on 1 procs for 873 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.629218019 -388.62965544 -388.62965544 Force two-norm initial, final = 0.247636 3.61139e-11 Force max component initial, final = 0.186796 3.12266e-11 Final line search alpha, max atom move = 1 3.12266e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46347 | 0.46347 | 0.46347 | 0.0 | 83.67 Neigh | 0.0099645 | 0.0099645 | 0.0099645 | 0.0 | 1.80 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 3.40 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.03 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.15 Other | | 0.06069 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 854016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854016 -388.63251 -388.63251 21.339144 25.680708 7.1141571 31.222568 -388.63251 0 854100 -388.63253 -388.63253 0.1605849 0.54787467 0.4266669 -0.49278688 -388.63253 0 854200 -388.63253 -388.63253 0.027424342 -0.07859888 0.083880615 0.076991292 -388.63253 0 854300 -388.63253 -388.63253 0.12756984 0.13524511 0.21001498 0.037449436 -388.63253 0 854400 -388.63253 -388.63253 -0.00084512808 -0.025734816 0.010936696 0.012262736 -388.63253 0 854500 -388.63253 -388.63253 -4.8282822e-05 0.00027581283 -0.0012822106 0.00086154926 -388.63253 0 854600 -388.63253 -388.63253 -1.5985551e-06 -1.9707965e-06 -1.5342133e-06 -1.2906554e-06 -388.63253 0 854700 -388.63253 -388.63253 8.2214857e-09 2.7693783e-08 -5.3382275e-08 5.0352949e-08 -388.63253 0 854745 -388.63253 -388.63253 4.5480483e-09 4.8895995e-09 6.1049087e-09 2.6496367e-09 -388.63253 0 Loop time of 0.430161 on 1 procs for 729 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63251417 -388.632531426 -388.632531426 Force two-norm initial, final = 0.0499836 1.04452e-11 Force max component initial, final = 0.0374671 7.32631e-12 Final line search alpha, max atom move = 1 7.32631e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36387 | 0.36387 | 0.36387 | 0.0 | 84.59 Neigh | 0.0039399 | 0.0039399 | 0.0039399 | 0.0 | 0.92 Comm | 0.014586 | 0.014586 | 0.014586 | 0.0 | 3.39 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.15 Other | | 0.04703 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 854745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854745 -388.62432 -388.62432 -60.489663 -72.994619 -20.210332 -88.264037 -388.62432 0 854800 -388.62446 -388.62446 -1.1343178 -4.6485431 -3.1920821 4.4376718 -388.62446 0 854900 -388.62446 -388.62446 -0.31664407 -0.317745 -0.43429099 -0.19789623 -388.62446 0 855000 -388.62446 -388.62446 -0.32228726 -0.45465885 -0.17948659 -0.33271635 -388.62446 0 855100 -388.62446 -388.62446 0.0046322071 -0.0025779979 -0.048080391 0.06455501 -388.62446 0 855200 -388.62446 -388.62446 3.5885578e-05 -1.8892057e-05 -0.00087291059 0.00099945938 -388.62446 0 855300 -388.62446 -388.62446 -6.6102975e-07 -6.2705055e-07 -8.6995648e-06 7.3435261e-06 -388.62446 0 855347 -388.62446 -388.62446 2.518484e-07 9.0108889e-07 1.0123317e-06 -1.1578754e-06 -388.62446 0 Loop time of 0.389699 on 1 procs for 602 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.624324811 -388.624463055 -388.624463055 Force two-norm initial, final = 0.141616 9.36657e-09 Force max component initial, final = 0.105922 2.88941e-09 Final line search alpha, max atom move = 1 2.88941e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32585 | 0.32585 | 0.32585 | 0.0 | 83.62 Neigh | 0.0071766 | 0.0071766 | 0.0071766 | 0.0 | 1.84 Comm | 0.013265 | 0.013265 | 0.013265 | 0.0 | 3.40 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.04 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.15 Other | | 0.04267 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 855347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855347 -388.6056 -388.6056 -153.50617 -182.65205 -60.416637 -217.44981 -388.6056 0 855400 -388.60649 -388.60649 1.3577726 11.077264 -7.7608292 0.75688297 -388.60649 0 855500 -388.60655 -388.60655 -0.65372229 0.8753539 -2.0771139 -0.75940692 -388.60655 0 855600 -388.60655 -388.60655 -0.13749664 -0.18687487 -0.13039836 -0.095216701 -388.60655 0 855700 -388.60656 -388.60656 0.77150784 0.50377574 0.78766615 1.0230816 -388.60656 0 855800 -388.60656 -388.60656 0.0077471091 0.055902655 -0.0066073491 -0.026053978 -388.60656 0 855900 -388.60656 -388.60656 3.2780043e-05 -8.2871042e-05 -4.634461e-05 0.00022755578 -388.60656 0 856000 -388.60656 -388.60656 -8.4675525e-06 -1.7868649e-05 -1.312415e-05 5.5901412e-06 -388.60656 0 856100 -388.60656 -388.60656 -5.4377696e-08 -6.2490686e-08 -4.1897396e-08 -5.8745007e-08 -388.60656 0 856162 -388.60656 -388.60656 -3.0728584e-08 -3.2711819e-08 -3.9318202e-08 -2.015573e-08 -388.60656 0 Loop time of 0.507211 on 1 procs for 815 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.605602895 -388.606555194 -388.606555194 Force two-norm initial, final = 0.353453 6.67124e-11 Force max component initial, final = 0.260916 4.71564e-11 Final line search alpha, max atom move = 1 4.71564e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41805 | 0.41805 | 0.41805 | 0.0 | 82.42 Neigh | 0.01705 | 0.01705 | 0.01705 | 0.0 | 3.36 Comm | 0.017533 | 0.017533 | 0.017533 | 0.0 | 3.46 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.13 Other | | 0.05376 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856162 -388.58189 -388.58189 -273.04596 -343.02352 -96.744126 -379.37023 -388.58189 0 856200 -388.58511 -388.58511 -55.86279 -37.829204 -108.29869 -21.460478 -388.58511 0 856300 -388.58548 -388.58548 2.3476724 1.8497446 2.9824647 2.2108078 -388.58548 0 856400 -388.58548 -388.58548 -0.80247203 -0.53236514 -0.74700537 -1.1280456 -388.58548 0 856500 -388.58548 -388.58548 -0.14355198 0.045823531 -0.033837498 -0.44264197 -388.58548 0 856600 -388.58548 -388.58548 -0.014118645 0.022875642 -0.068287503 0.0030559279 -388.58548 0 856700 -388.58548 -388.58548 0.00084493652 0.00036534641 0.00085946564 0.0013099975 -388.58548 0 856800 -388.58548 -388.58548 -0.00026921459 -0.0002173651 -0.0003254953 -0.00026478338 -388.58548 0 856900 -388.58548 -388.58548 -2.3934183e-07 1.3454911e-06 -2.1260407e-06 6.2524116e-08 -388.58548 0 856936 -388.58548 -388.58548 -1.5006713e-06 3.3377403e-06 3.4844185e-06 -1.1324173e-05 -388.58548 0 Loop time of 0.504525 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.581893309 -388.585479284 -388.585479284 Force two-norm initial, final = 0.632615 1.48266e-08 Force max component initial, final = 0.455021 1.35798e-08 Final line search alpha, max atom move = 1 1.35798e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41916 | 0.41916 | 0.41916 | 0.0 | 83.08 Neigh | 0.013841 | 0.013841 | 0.013841 | 0.0 | 2.74 Comm | 0.017015 | 0.017015 | 0.017015 | 0.0 | 3.37 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.14 Other | | 0.05367 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856936 -388.56438 -388.56438 -357.48134 -438.13076 -117.43419 -516.87906 -388.56438 0 857000 -388.57279 -388.57279 11.806536 12.593531 13.552786 9.273291 -388.57279 0 857100 -388.5742 -388.5742 2.1588245 2.2381441 1.5615859 2.6767434 -388.5742 0 857200 -388.57422 -388.57422 0.78082101 0.1781356 0.73194599 1.4323814 -388.57422 0 857300 -388.57422 -388.57422 2.7621761 -0.81811951 2.4508628 6.653785 -388.57422 0 857400 -388.57422 -388.57422 -0.0062172072 0.052419047 0.06078784 -0.13185851 -388.57422 0 857500 -388.57422 -388.57422 -0.00012093636 0.00026944943 -0.0007130994 8.0840901e-05 -388.57422 0 857600 -388.57422 -388.57422 -6.1898994e-06 7.0582362e-05 -6.6764968e-06 -8.2475563e-05 -388.57422 0 857700 -388.57422 -388.57422 3.328457e-08 -6.3796075e-08 4.8407748e-07 -3.204277e-07 -388.57422 0 857800 -388.57422 -388.57422 1.2333101e-08 1.0353408e-08 -1.8848779e-09 2.8530774e-08 -388.57422 0 857842 -388.57422 -388.57422 7.5141294e-10 2.8152356e-09 -5.6222045e-10 1.2236304e-12 -388.57422 0 Loop time of 0.617926 on 1 procs for 906 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.564380433 -388.574224358 -388.574224358 Force two-norm initial, final = 0.836625 8.07883e-12 Force max component initial, final = 0.619427 3.36951e-12 Final line search alpha, max atom move = 1 3.36951e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48557 | 0.48557 | 0.48557 | 0.0 | 78.58 Neigh | 0.048018 | 0.048018 | 0.048018 | 0.0 | 7.77 Comm | 0.022075 | 0.022075 | 0.022075 | 0.0 | 3.57 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.14 Other | | 0.06126 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857842 -388.57471 -388.57471 -432.81519 -475.6531 -144.08585 -678.70663 -388.57471 0 857900 -388.59116 -388.59116 59.553983 -43.664843 153.43204 68.894747 -388.59116 0 858000 -388.59395 -388.59395 -38.018449 -29.644552 -73.439444 -10.97135 -388.59395 0 858100 -388.59458 -388.59458 -30.80215 -65.955665 -15.19459 -11.256197 -388.59458 0 858200 -388.59556 -388.59556 -147.37902 -101.60328 -168.86592 -171.66786 -388.59556 0 858300 -388.59605 -388.59605 -4.3451731 -4.2157196 -7.0358317 -1.7839679 -388.59605 0 858400 -388.59606 -388.59606 0.82576863 1.7243311 -0.75844407 1.5114189 -388.59606 0 858500 -388.59606 -388.59606 0.82578622 -0.028608607 2.2492068 0.25676048 -388.59606 0 858600 -388.59606 -388.59606 1.5763711 1.6576221 3.3377778 -0.26628641 -388.59606 0 858700 -388.59606 -388.59606 0.52007708 0.60137811 1.4598934 -0.50104032 -388.59606 0 858800 -388.59606 -388.59606 0.33775241 0.85327149 -0.20351032 0.36349606 -388.59606 0 858900 -388.59606 -388.59606 1.3798139 1.7395386 1.2529896 1.1469134 -388.59606 0 859000 -388.59606 -388.59606 -0.063346064 -0.055430708 -0.072131546 -0.062475938 -388.59606 0 859100 -388.59606 -388.59606 -2.3744532e-05 2.4476918e-05 -9.7882277e-05 2.171763e-06 -388.59606 0 859181 -388.59606 -388.59606 1.1927196e-05 -6.6818099e-05 0.00012771975 -2.5120064e-05 -388.59606 0 Loop time of 0.98803 on 1 procs for 1339 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57470897 -388.596059788 -388.596059788 Force two-norm initial, final = 1.02532 1.7519e-07 Force max component initial, final = 0.812091 1.52422e-07 Final line search alpha, max atom move = 1 1.52422e-07 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73937 | 0.73937 | 0.73937 | 0.0 | 74.83 Neigh | 0.11451 | 0.11451 | 0.11451 | 0.0 | 11.59 Comm | 0.036906 | 0.036906 | 0.036906 | 0.0 | 3.74 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.12 Other | | 0.09579 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 331 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859181 -388.64235 -388.64235 -440.93172 -409.93109 -189.68329 -723.18079 -388.64235 0 859200 -388.65515 -388.65515 -10.04387 24.722576 -28.141403 -26.712783 -388.65515 0 859300 -388.66099 -388.66099 6.5599595 -7.445551 11.732701 15.392728 -388.66099 0 859400 -388.6613 -388.6613 -13.619878 -10.720811 -17.988849 -12.149976 -388.6613 0 859500 -388.66131 -388.66131 0.61699068 1.609494 0.51967398 -0.27819595 -388.66131 0 859600 -388.66131 -388.66131 0.4802251 0.34418111 0.48576543 0.61072875 -388.66131 0 859700 -388.66131 -388.66131 0.312004 0.36086215 0.13182771 0.44332214 -388.66131 0 859800 -388.66131 -388.66131 0.10866488 0.14805275 0.14716755 0.030774341 -388.66131 0 859900 -388.66131 -388.66131 0.013057793 -0.0015658778 0.064404042 -0.023664786 -388.66131 0 860000 -388.66131 -388.66131 0.0010908037 0.0014956387 0.0010037968 0.00077297548 -388.66131 0 860100 -388.66131 -388.66131 -1.4707603e-06 3.6957514e-06 -1.9694491e-05 1.1586459e-05 -388.66131 0 860200 -388.66131 -388.66131 -5.9187138e-06 -6.0879096e-06 -3.1245316e-06 -8.5437003e-06 -388.66131 0 860296 -388.66131 -388.66131 -8.1961493e-09 -8.1079084e-09 -7.9203726e-09 -8.5601669e-09 -388.66131 0 Loop time of 0.724683 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.642351372 -388.661309826 -388.661309826 Force two-norm initial, final = 1.04553 3.6044e-11 Force max component initial, final = 0.863308 1.02217e-11 Final line search alpha, max atom move = 1 1.02217e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56686 | 0.56686 | 0.56686 | 0.0 | 78.22 Neigh | 0.058561 | 0.058561 | 0.058561 | 0.0 | 8.08 Comm | 0.026679 | 0.026679 | 0.026679 | 0.0 | 3.68 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.15 Other | | 0.07132 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860296 -388.73817 -388.73817 -439.26872 -349.36634 -185.4428 -782.99702 -388.73817 0 860300 -388.74375 -388.74375 -402.41521 -467.75009 -1094.4634 354.96789 -388.74375 0 860400 -388.75092 -388.75092 -17.849853 -3.7477073 -18.321186 -31.480665 -388.75092 0 860500 -388.75134 -388.75134 -9.4749142 -13.055179 -3.7649155 -11.604648 -388.75134 0 860600 -388.75136 -388.75136 -4.8993914 -4.0390623 -4.9702535 -5.6888583 -388.75136 0 860700 -388.75142 -388.75142 -0.054110234 -0.40285783 -0.64007287 0.88060001 -388.75142 0 860800 -388.75142 -388.75142 -0.03701841 -0.042583617 -0.032697237 -0.035774375 -388.75142 0 860900 -388.75142 -388.75142 -0.00047940493 -0.0035243277 0.0040690335 -0.0019829206 -388.75142 0 861000 -388.75142 -388.75142 5.3903021e-05 0.0045005254 -0.0034831019 -0.00085571443 -388.75142 0 861100 -388.75142 -388.75142 6.0111253e-07 6.1789331e-07 6.1340126e-07 5.7204301e-07 -388.75142 0 861200 -388.75142 -388.75142 -7.0003784e-08 -1.1100489e-07 -7.6250808e-08 -2.2755651e-08 -388.75142 0 861220 -388.75142 -388.75142 1.0723237e-08 3.1724312e-09 6.6839418e-09 2.2313338e-08 -388.75142 0 Loop time of 0.645433 on 1 procs for 924 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.738171024 -388.751418165 -388.751418165 Force two-norm initial, final = 1.08157 3.30183e-11 Force max component initial, final = 0.933364 2.66004e-11 Final line search alpha, max atom move = 1 2.66004e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49194 | 0.49194 | 0.49194 | 0.0 | 76.22 Neigh | 0.066487 | 0.066487 | 0.066487 | 0.0 | 10.30 Comm | 0.02358 | 0.02358 | 0.02358 | 0.0 | 3.65 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.13 Other | | 0.06244 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 188 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861220 -388.84695 -388.84695 -484.94238 -355.10832 -174.93389 -924.78494 -388.84695 0 861300 -388.86048 -388.86048 -31.92165 -7.164867 -37.310836 -51.289246 -388.86048 0 861400 -388.86081 -388.86081 -2.3878221 -3.6861181 0.1153372 -3.5926856 -388.86081 0 861500 -388.86082 -388.86082 -0.95677196 -2.1996663 -0.15478117 -0.51586844 -388.86082 0 861600 -388.86082 -388.86082 -0.53110083 -0.99265177 -0.31791388 -0.28273682 -388.86082 0 861700 -388.86082 -388.86082 -0.70582703 -1.5502187 0.050993005 -0.61825538 -388.86082 0 861800 -388.86082 -388.86082 -0.23874187 -0.17360591 -0.43257202 -0.11004767 -388.86082 0 861900 -388.86082 -388.86082 -0.3167125 0.027012544 -0.55199071 -0.42515932 -388.86082 0 862000 -388.86082 -388.86082 0.0074638021 0.015333082 0.24081635 -0.23375802 -388.86082 0 862100 -388.86082 -388.86082 -0.001118573 -0.0065907766 -0.0010079476 0.0042430052 -388.86082 0 862200 -388.86082 -388.86082 0.0039843752 0.00093556193 -0.00037481119 0.011392375 -388.86082 0 862300 -388.86082 -388.86082 -0.001242923 -0.001750572 -0.00012394401 -0.0018542529 -388.86082 0 862400 -388.86082 -388.86082 -4.4441011e-07 -4.557496e-07 -4.2873513e-07 -4.487456e-07 -388.86082 0 862430 -388.86082 -388.86082 7.722986e-11 7.1892144e-10 1.1544948e-09 -1.6417267e-09 -388.86082 0 Loop time of 0.80414 on 1 procs for 1210 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.846950788 -388.860816888 -388.860816888 Force two-norm initial, final = 1.23737 5.02981e-12 Force max component initial, final = 1.10126 1.95519e-12 Final line search alpha, max atom move = 1 1.95519e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64949 | 0.64949 | 0.64949 | 0.0 | 80.77 Neigh | 0.042111 | 0.042111 | 0.042111 | 0.0 | 5.24 Comm | 0.028302 | 0.028302 | 0.028302 | 0.0 | 3.52 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.03 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.14 Other | | 0.08291 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862430 -388.9715 -388.9715 -484.49303 -321.18752 -147.59282 -984.69874 -388.9715 0 862500 -388.9846 -388.9846 -16.645229 -61.562924 -10.27898 21.906215 -388.9846 0 862600 -388.98501 -388.98501 0.93492095 1.2682466 2.1945141 -0.65799776 -388.98501 0 862700 -388.98501 -388.98501 2.170593 -0.81341452 4.6331433 2.6920503 -388.98501 0 862800 -388.98501 -388.98501 -0.24754572 0.14923257 -0.54340965 -0.34846009 -388.98501 0 862900 -388.98501 -388.98501 -0.26793301 -0.46528099 -0.21561656 -0.12290149 -388.98501 0 863000 -388.98501 -388.98501 -0.19239463 -0.12451193 -0.21933323 -0.23333873 -388.98501 0 863100 -388.98501 -388.98501 -0.13604947 -0.091897727 -0.18582491 -0.13042579 -388.98501 0 863200 -388.98501 -388.98501 0.0086414299 0.014148466 -0.023528586 0.035304409 -388.98501 0 863300 -388.98501 -388.98501 0.00010335496 0.00012052768 0.00010665595 8.2881242e-05 -388.98501 0 863400 -388.98501 -388.98501 7.8295576e-06 5.4119931e-06 1.0397197e-05 7.6794826e-06 -388.98501 0 863500 -388.98501 -388.98501 -3.7789994e-08 5.5165182e-08 -8.6350599e-08 -8.2184565e-08 -388.98501 0 863600 -388.98501 -388.98501 -1.4420717e-08 -1.5954648e-08 -1.5985422e-08 -1.1322079e-08 -388.98501 0 863655 -388.98501 -388.98501 1.3842804e-09 3.3016687e-09 3.4572554e-10 5.05447e-10 -388.98501 0 Loop time of 0.787628 on 1 procs for 1225 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971502161 -388.985014535 -388.985014535 Force two-norm initial, final = 1.2868 8.1833e-12 Force max component initial, final = 1.17146 3.92376e-12 Final line search alpha, max atom move = 1 3.92376e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64061 | 0.64061 | 0.64061 | 0.0 | 81.33 Neigh | 0.038182 | 0.038182 | 0.038182 | 0.0 | 4.85 Comm | 0.027373 | 0.027373 | 0.027373 | 0.0 | 3.48 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.14 Other | | 0.08017 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863655 -389.10652 -389.10652 -468.95384 -291.2103 -124.2607 -991.39053 -389.10652 0 863700 -389.11798 -389.11798 -104.60334 -44.164995 -53.700047 -215.94499 -389.11798 0 863800 -389.11862 -389.11862 3.2159267 4.2362472 -0.84424961 6.2557824 -389.11862 0 863900 -389.11864 -389.11864 2.2658174 2.7133048 1.3256988 2.7584486 -389.11864 0 864000 -389.11864 -389.11864 2.0091526 0.30168603 1.780432 3.9453399 -389.11864 0 864100 -389.11865 -389.11865 0.13733854 -0.058925898 0.19701547 0.27392606 -389.11865 0 864200 -389.11865 -389.11865 0.098654324 0.093267799 0.0063335066 0.19636167 -389.11865 0 864300 -389.11865 -389.11865 0.0064990141 -0.0047392144 0.007212618 0.017023639 -389.11865 0 864400 -389.11865 -389.11865 0.00025055112 0.0018223572 0.0036840712 -0.004754775 -389.11865 0 864500 -389.11865 -389.11865 -2.4799421e-07 -2.4313027e-07 -2.3859073e-07 -2.6226164e-07 -389.11865 0 864600 -389.11865 -389.11865 2.4079126e-08 6.9054431e-09 8.4070949e-09 5.692484e-08 -389.11865 0 864651 -389.11865 -389.11865 -4.2488777e-10 -2.2848029e-09 -9.7243181e-11 1.1073827e-09 -389.11865 0 Loop time of 0.71158 on 1 procs for 996 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106524138 -389.118650978 -389.118650978 Force two-norm initial, final = 1.28035 3.71175e-12 Force max component initial, final = 1.17834 2.71315e-12 Final line search alpha, max atom move = 1 2.71315e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56153 | 0.56153 | 0.56153 | 0.0 | 78.91 Neigh | 0.050128 | 0.050128 | 0.050128 | 0.0 | 7.04 Comm | 0.025947 | 0.025947 | 0.025947 | 0.0 | 3.65 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.03 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.14 Other | | 0.07282 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864651 -389.24199 -389.24199 -370.49661 -169.61233 -77.273171 -864.60433 -389.24199 0 864700 -389.25052 -389.25052 -11.977865 -23.138352 -1.1046722 -11.69057 -389.25052 0 864800 -389.25075 -389.25075 -10.203514 -19.014246 -10.165116 -1.4311791 -389.25075 0 864900 -389.25082 -389.25082 -11.321431 -19.326457 -10.406876 -4.230959 -389.25082 0 865000 -389.25086 -389.25086 -4.5474009 -4.4881945 -9.6055815 0.4515734 -389.25086 0 865100 -389.25091 -389.25091 0.24133832 0.2470244 0.27002341 0.20696714 -389.25091 0 865200 -389.25092 -389.25092 0.57186813 0.53330257 0.39593961 0.78636221 -389.25092 0 865300 -389.25092 -389.25092 0.42343847 0.2889163 0.9999921 -0.018592989 -389.25092 0 865400 -389.25092 -389.25092 0.028102793 0.026400905 0.023602989 0.034304484 -389.25092 0 865500 -389.25092 -389.25092 6.5397492e-05 0.00057378295 0.0001394572 -0.00051704768 -389.25092 0 865600 -389.25092 -389.25092 -0.00012363649 -8.2184963e-05 -0.00013647078 -0.00015225373 -389.25092 0 865700 -389.25092 -389.25092 -1.9031075e-07 -6.0332196e-07 -1.2442309e-06 1.2766206e-06 -389.25092 0 865800 -389.25092 -389.25092 -1.5773702e-07 -1.3950826e-07 -7.7631296e-08 -2.5607149e-07 -389.25092 0 865843 -389.25092 -389.25092 -5.3347393e-10 -1.3219539e-09 -2.9293029e-09 2.650835e-09 -389.25092 0 Loop time of 0.894546 on 1 procs for 1192 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241992877 -389.25091568 -389.25091568 Force two-norm initial, final = 1.09284 6.38606e-12 Force max component initial, final = 1.02685 3.47707e-12 Final line search alpha, max atom move = 1 3.47707e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67829 | 0.67829 | 0.67829 | 0.0 | 75.83 Neigh | 0.094708 | 0.094708 | 0.094708 | 0.0 | 10.59 Comm | 0.033036 | 0.033036 | 0.033036 | 0.0 | 3.69 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.13 Other | | 0.08715 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 286 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865843 -389.3633 -389.3633 -253.85448 -30.544596 -32.943426 -698.0754 -389.3633 0 865900 -389.36911 -389.36911 -45.131061 -40.286817 -47.941656 -47.164711 -389.36911 0 866000 -389.36921 -389.36921 -1.1953417 -1.5884574 -0.97598013 -1.0215874 -389.36921 0 866100 -389.36921 -389.36921 -0.38621513 -0.072677309 -0.39432399 -0.69164411 -389.36921 0 866200 -389.36921 -389.36921 -0.35022034 -0.92721035 1.3301722 -1.4536229 -389.36921 0 866300 -389.36921 -389.36921 -0.019457767 -0.0054156185 -0.024070898 -0.028886786 -389.36921 0 866400 -389.36921 -389.36921 0.0015780395 0.0014371044 0.0017344455 0.0015625687 -389.36921 0 866500 -389.36921 -389.36921 -8.0415615e-06 -8.4419822e-06 -1.3701077e-05 -1.9816255e-06 -389.36921 0 866600 -389.36921 -389.36921 -3.6841425e-08 -2.134957e-08 -3.8110455e-08 -5.1064249e-08 -389.36921 0 866664 -389.36921 -389.36921 -1.0635451e-08 -1.4408772e-08 -1.1456332e-08 -6.0412486e-09 -389.36921 0 Loop time of 0.528555 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363299641 -389.369211876 -389.369211876 Force two-norm initial, final = 0.867711 3.10725e-11 Force max component initial, final = 0.828615 1.70917e-11 Final line search alpha, max atom move = 1 1.70917e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43306 | 0.43306 | 0.43306 | 0.0 | 81.93 Neigh | 0.022645 | 0.022645 | 0.022645 | 0.0 | 4.28 Comm | 0.017827 | 0.017827 | 0.017827 | 0.0 | 3.37 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.14 Other | | 0.05412 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866664 -389.45922 -389.45922 -144.52016 70.673989 10.197651 -514.43212 -389.45922 0 866700 -389.46246 -389.46246 -21.059343 -5.9521632 -30.586104 -26.63976 -389.46246 0 866800 -389.46263 -389.46263 1.8017119 0.51873335 3.9248564 0.96154595 -389.46263 0 866900 -389.46263 -389.46263 0.53592756 0.16276861 0.92700706 0.51800701 -389.46263 0 867000 -389.46263 -389.46263 0.25974966 0.089809894 0.55864573 0.13079335 -389.46263 0 867100 -389.46263 -389.46263 -0.0085501526 0.023364991 -0.041412675 -0.0076027745 -389.46263 0 867200 -389.46263 -389.46263 -0.00015685313 4.8057471e-05 -0.00033955351 -0.00017906335 -389.46263 0 867300 -389.46263 -389.46263 -8.1844954e-07 -1.4431202e-06 -3.5117869e-07 -6.6104977e-07 -389.46263 0 867400 -389.46263 -389.46263 3.2413892e-09 2.4444499e-08 -3.9114259e-09 -1.0808906e-08 -389.46263 0 867424 -389.46263 -389.46263 1.2110679e-08 -7.3151613e-08 9.9899026e-08 9.5846234e-09 -389.46263 0 Loop time of 0.488425 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459223368 -389.462631243 -389.462631243 Force two-norm initial, final = 0.644979 1.49979e-10 Force max component initial, final = 0.610421 1.18516e-10 Final line search alpha, max atom move = 1 1.18516e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40144 | 0.40144 | 0.40144 | 0.0 | 82.19 Neigh | 0.01915 | 0.01915 | 0.01915 | 0.0 | 3.92 Comm | 0.016673 | 0.016673 | 0.016673 | 0.0 | 3.41 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.14 Other | | 0.05035 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867424 -389.52404 -389.52404 -87.279318 44.984646 41.547267 -348.36987 -389.52404 0 867500 -389.52574 -389.52574 -3.3632956 -2.1481604 -4.201518 -3.7402083 -389.52574 0 867600 -389.52575 -389.52575 0.47255173 1.0843273 -0.34038855 0.67371646 -389.52575 0 867700 -389.52575 -389.52575 -0.00064372094 0.01751238 0.0019780564 -0.0214216 -389.52575 0 867800 -389.52575 -389.52575 2.080764e-07 -0.00012946477 0.0001390323 -8.9433002e-06 -389.52575 0 867900 -389.52575 -389.52575 -5.7460299e-08 5.4406688e-08 -1.6342193e-07 -6.3365656e-08 -389.52575 0 868000 -389.52575 -389.52575 -1.1659616e-09 3.6271553e-09 1.8232812e-09 -8.9483215e-09 -389.52575 0 868012 -389.52575 -389.52575 1.5307771e-08 1.4178642e-08 1.7540773e-08 1.4203899e-08 -389.52575 0 Loop time of 0.37909 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524037964 -389.525748755 -389.525748755 Force two-norm initial, final = 0.440045 3.16742e-11 Force max component initial, final = 0.413297 2.0806e-11 Final line search alpha, max atom move = 1 2.0806e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31149 | 0.31149 | 0.31149 | 0.0 | 82.17 Neigh | 0.014536 | 0.014536 | 0.014536 | 0.0 | 3.83 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 3.44 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.14 Other | | 0.03941 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 40 Dangerous builds = 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 : 868012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868012 -389.55776 -389.55776 -23.9758 30.906902 59.070927 -161.90523 -389.55776 0 868100 -389.55819 -389.55819 -3.2001134 -8.081852 -1.0636141 -0.45487398 -389.55819 0 868200 -389.55819 -389.55819 -1.3647849 -3.5213808 -0.74911847 0.17614451 -389.55819 0 868300 -389.55819 -389.55819 -1.2845342 0.31233851 -1.881071 -2.2848701 -389.55819 0 868400 -389.55819 -389.55819 -0.1811898 1.7832653 -1.6811819 -0.64565281 -389.55819 0 868500 -389.55819 -389.55819 0.0044872401 -0.0316666 0.04005841 0.0050699109 -389.55819 0 868600 -389.55819 -389.55819 2.4669813e-05 -9.1574821e-05 7.0451286e-05 9.5132973e-05 -389.55819 0 868700 -389.55819 -389.55819 4.0434796e-06 5.5750331e-06 2.7692936e-06 3.7861121e-06 -389.55819 0 868800 -389.55819 -389.55819 1.4394869e-08 1.3057075e-08 1.8686273e-08 1.144126e-08 -389.55819 0 868829 -389.55819 -389.55819 -5.3621297e-09 -5.5845714e-09 -4.6494303e-09 -5.8523874e-09 -389.55819 0 Loop time of 0.526755 on 1 procs for 817 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557763131 -389.558192741 -389.558192741 Force two-norm initial, final = 0.21771 1.24581e-11 Force max component initial, final = 0.192059 6.94361e-12 Final line search alpha, max atom move = 1 6.94361e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43435 | 0.43435 | 0.43435 | 0.0 | 82.46 Neigh | 0.018755 | 0.018755 | 0.018755 | 0.0 | 3.56 Comm | 0.017882 | 0.017882 | 0.017882 | 0.0 | 3.39 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.13 Other | | 0.05495 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868829 -389.56356 -389.56356 39.650576 11.143114 74.04956 33.759055 -389.56356 0 868900 -389.56359 -389.56359 -0.98769053 -0.66164122 -1.0977924 -1.203638 -389.56359 0 869000 -389.56359 -389.56359 -0.0020631476 -0.00092291568 -0.0024798774 -0.0027866497 -389.56359 0 869100 -389.56359 -389.56359 -1.5363194e-05 -1.5261745e-05 -2.0651064e-05 -1.0176773e-05 -389.56359 0 869200 -389.56359 -389.56359 3.6789515e-08 2.4328713e-08 -2.5695795e-06 2.6556193e-06 -389.56359 0 869300 -389.56359 -389.56359 -1.2232735e-08 4.4745854e-09 -2.3771595e-08 -1.7401194e-08 -389.56359 0 869400 -389.56359 -389.56359 1.1828652e-09 3.07987e-09 -6.9724219e-10 1.1659679e-09 -389.56359 0 869500 -389.56359 -389.56359 1.1218639e-09 1.4128396e-09 3.2241602e-11 1.9205103e-09 -389.56359 0 869519 -389.56359 -389.56359 -5.2663672e-10 -5.2330746e-10 -7.9459873e-10 -2.6200396e-10 -389.56359 0 Loop time of 0.434589 on 1 procs for 690 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.563560207 -389.563588678 -389.563588678 Force two-norm initial, final = 0.099005 1.33824e-12 Force max component initial, final = 0.0878381 9.42537e-13 Final line search alpha, max atom move = 1 9.42537e-13 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36867 | 0.36867 | 0.36867 | 0.0 | 84.83 Neigh | 0.0030313 | 0.0030313 | 0.0030313 | 0.0 | 0.70 Comm | 0.014508 | 0.014508 | 0.014508 | 0.0 | 3.34 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.14 Other | | 0.04765 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869519 -389.54912 -389.54912 32.401301 -78.23893 73.501246 101.94159 -389.54912 0 869600 -389.54929 -389.54929 1.7026136 0.36021791 2.2541205 2.4935023 -389.54929 0 869700 -389.54929 -389.54929 1.0335143 1.401439 2.3320842 -0.6329801 -389.54929 0 869800 -389.54929 -389.54929 0.81700996 1.6019448 0.89074132 -0.041656229 -389.54929 0 869900 -389.54929 -389.54929 0.6693882 0.58953598 0.78952125 0.62910737 -389.54929 0 870000 -389.54929 -389.54929 0.021675665 0.054480448 -0.030423939 0.040970487 -389.54929 0 870076 -389.54929 -389.54929 0.093420263 0.031426377 0.17185737 0.076977041 -389.54929 0 Loop time of 0.379292 on 1 procs for 557 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.549123177 -389.549290784 -389.549290784 Force two-norm initial, final = 0.180597 0.000229423 Force max component initial, final = 0.12093 0.00020386 Final line search alpha, max atom move = 1 0.00020386 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31423 | 0.31423 | 0.31423 | 0.0 | 82.85 Neigh | 0.0095198 | 0.0095198 | 0.0095198 | 0.0 | 2.51 Comm | 0.012938 | 0.012938 | 0.012938 | 0.0 | 3.41 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.15 Other | | 0.04193 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 870076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870076 -389.52171 -389.52171 3.1936509 -159.30473 55.388494 113.49719 -389.52171 0 870100 -389.52189 -389.52189 -0.59002062 -0.50155509 -1.6002713 0.33176455 -389.52189 0 870200 -389.5219 -389.5219 -0.66321928 -0.21242045 -1.1996041 -0.57763332 -389.5219 0 870300 -389.5219 -389.5219 -0.14483948 -0.18060311 0.087222947 -0.34113829 -389.5219 0 870400 -389.5219 -389.5219 -0.0093387357 0.0012738958 -0.020681864 -0.0086082387 -389.5219 0 870500 -389.5219 -389.5219 -4.6737517e-06 -8.2360614e-06 -1.0267202e-06 -4.7584737e-06 -389.5219 0 870600 -389.5219 -389.5219 3.4019309e-09 9.2416225e-08 -2.0493708e-07 1.2272665e-07 -389.5219 0 870700 -389.5219 -389.5219 -2.3396804e-09 -9.6643578e-09 -5.0124832e-10 3.146565e-09 -389.5219 0 870710 -389.5219 -389.5219 2.6237899e-10 -9.0678357e-09 6.31345e-10 9.2236276e-09 -389.5219 0 Loop time of 0.436505 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521710146 -389.521900474 -389.521900474 Force two-norm initial, final = 0.244924 1.61384e-11 Force max component initial, final = 0.188985 1.09404e-11 Final line search alpha, max atom move = 1 1.09404e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36287 | 0.36287 | 0.36287 | 0.0 | 83.13 Neigh | 0.010172 | 0.010172 | 0.010172 | 0.0 | 2.33 Comm | 0.014858 | 0.014858 | 0.014858 | 0.0 | 3.40 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.14 Other | | 0.04787 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 870710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870710 -389.48787 -389.48787 -26.278396 -204.30286 21.153697 104.31397 -389.48787 0 870800 -389.48803 -389.48803 2.4133637 1.0442813 5.1632047 1.032605 -389.48803 0 870900 -389.48803 -389.48803 0.1862424 -0.059926449 0.36147043 0.25718323 -389.48803 0 871000 -389.48803 -389.48803 0.11768864 0.20550061 -0.044727279 0.1922926 -389.48803 0 871100 -389.48803 -389.48803 -0.0021896596 -0.0043057349 -0.00019911008 -0.0020641339 -389.48803 0 871200 -389.48803 -389.48803 -6.2729734e-05 -6.6752608e-05 2.5799533e-05 -0.00014723613 -389.48803 0 871300 -389.48803 -389.48803 -1.0187921e-06 -1.6550005e-06 -1.1915341e-06 -2.0984165e-07 -389.48803 0 871400 -389.48803 -389.48803 -6.1420742e-08 2.1742885e-08 -1.0105294e-07 -1.0495217e-07 -389.48803 0 871417 -389.48803 -389.48803 8.4580904e-09 1.3114527e-08 6.5344715e-09 5.7252726e-09 -389.48803 0 Loop time of 0.453437 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487870547 -389.488027081 -389.488027081 Force two-norm initial, final = 0.275702 2.10656e-11 Force max component initial, final = 0.242366 1.55614e-11 Final line search alpha, max atom move = 1 1.55614e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38513 | 0.38513 | 0.38513 | 0.0 | 84.94 Neigh | 0.0035954 | 0.0035954 | 0.0035954 | 0.0 | 0.79 Comm | 0.014844 | 0.014844 | 0.014844 | 0.0 | 3.27 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.14 Other | | 0.0491 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 871417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871417 -389.4523 -389.4523 -22.041633 -165.44286 -16.819238 116.1372 -389.4523 0 871500 -389.45245 -389.45245 2.9461798 2.3220528 6.2631704 0.25331615 -389.45245 0 871600 -389.45245 -389.45245 1.0506167 0.73267993 1.9800156 0.43915472 -389.45245 0 871700 -389.45245 -389.45245 0.95370717 0.021222934 0.96338845 1.8765101 -389.45245 0 871800 -389.45245 -389.45245 0.039158039 0.036886348 0.044514836 0.036072933 -389.45245 0 871900 -389.45245 -389.45245 -0.0039943835 0.0006441513 -0.0084495857 -0.0041777161 -389.45245 0 872000 -389.45245 -389.45245 -0.00053613198 0.0010182395 -0.0022083171 -0.00041831837 -389.45245 0 872100 -389.45245 -389.45245 -3.6493087e-05 4.0963213e-05 -7.8022122e-05 -7.2420351e-05 -389.45245 0 872200 -389.45245 -389.45245 -2.6037295e-07 -3.4859044e-07 -1.5691496e-07 -2.7561346e-07 -389.45245 0 872300 -389.45245 -389.45245 -2.6390805e-09 1.0699026e-08 1.5997596e-09 -2.0216027e-08 -389.45245 0 872321 -389.45245 -389.45245 -3.841377e-10 -4.1816578e-10 -1.0357765e-09 3.015292e-10 -389.45245 0 Loop time of 0.559764 on 1 procs for 904 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452302678 -389.452453107 -389.452453107 Force two-norm initial, final = 0.243284 3.47374e-12 Force max component initial, final = 0.196258 1.22867e-12 Final line search alpha, max atom move = 1 1.22867e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47196 | 0.47196 | 0.47196 | 0.0 | 84.31 Neigh | 0.0099852 | 0.0099852 | 0.0099852 | 0.0 | 1.78 Comm | 0.01836 | 0.01836 | 0.01836 | 0.0 | 3.28 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.14 Other | | 0.05852 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 872321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872321 -389.41847 -389.41847 10.945452 -78.378789 -28.325925 139.54107 -389.41847 0 872400 -389.41863 -389.41863 -2.1676502 0.54820177 -5.4351712 -1.6159811 -389.41863 0 872500 -389.41863 -389.41863 -1.9608134 -3.0189785 -0.48367681 -2.3797849 -389.41863 0 872600 -389.41863 -389.41863 -1.3221536 -2.2968955 -0.61295294 -1.0566124 -389.41863 0 872700 -389.41863 -389.41863 0.32353303 0.28937418 0.42386311 0.25736179 -389.41863 0 872800 -389.41863 -389.41863 -0.00036090515 -0.00085609963 -0.00046963845 0.00024302264 -389.41863 0 872900 -389.41863 -389.41863 -7.220248e-05 -6.9639356e-05 -7.3447274e-05 -7.3520811e-05 -389.41863 0 873000 -389.41863 -389.41863 -1.4002041e-05 -1.8550221e-05 -6.7123581e-06 -1.6743545e-05 -389.41863 0 873100 -389.41863 -389.41863 -2.3252566e-08 -1.8278801e-07 6.9553653e-08 4.3476655e-08 -389.41863 0 873200 -389.41863 -389.41863 6.6971543e-09 7.3164205e-09 3.7049275e-09 9.0701149e-09 -389.41863 0 873294 -389.41863 -389.41863 -5.5865487e-09 -3.8285968e-09 -1.32144e-08 2.8335115e-10 -389.41863 0 Loop time of 0.606513 on 1 procs for 973 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418466943 -389.418633521 -389.418633521 Force two-norm initial, final = 0.196353 1.70917e-11 Force max component initial, final = 0.165526 1.56766e-11 Final line search alpha, max atom move = 1 1.56766e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51647 | 0.51647 | 0.51647 | 0.0 | 85.15 Neigh | 0.0049736 | 0.0049736 | 0.0049736 | 0.0 | 0.82 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 3.26 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.14 Other | | 0.06429 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 873294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873294 -389.38975 -389.38975 42.862432 -3.7660473 -23.810188 156.16353 -389.38975 0 873300 -389.38984 -389.38984 -37.375206 -50.232538 -50.516646 -11.376432 -389.38984 0 873400 -389.38992 -389.38992 1.1186258 0.77721832 1.5331092 1.0455501 -389.38992 0 873500 -389.38992 -389.38992 -0.030192666 -0.17923236 -0.10223574 0.1908901 -389.38992 0 873600 -389.38992 -389.38992 -0.19733365 -0.13642699 -0.098118351 -0.3574556 -389.38992 0 873700 -389.38992 -389.38992 0.0077547949 0.0050450426 0.0096605256 0.0085588164 -389.38992 0 873800 -389.38992 -389.38992 4.6514156e-06 -5.1448474e-05 -2.2678744e-05 8.8081464e-05 -389.38992 0 873900 -389.38992 -389.38992 2.2834059e-07 -4.3179893e-06 -7.303573e-07 5.7333683e-06 -389.38992 0 874000 -389.38992 -389.38992 -1.6861592e-10 -2.8380816e-09 7.5158517e-10 1.5806486e-09 -389.38992 0 874100 -389.38992 -389.38992 -1.4123632e-09 -2.9753795e-09 -2.9783816e-09 1.7166714e-09 -389.38992 0 874133 -389.38992 -389.38992 -1.7636862e-09 3.2128315e-09 -8.4403388e-09 -6.3551394e-11 -389.38992 0 Loop time of 0.536883 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389745154 -389.389921882 -389.389921882 Force two-norm initial, final = 0.190649 1.14248e-11 Force max component initial, final = 0.185246 1.0014e-11 Final line search alpha, max atom move = 1 1.0014e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44933 | 0.44933 | 0.44933 | 0.0 | 83.69 Neigh | 0.011299 | 0.011299 | 0.011299 | 0.0 | 2.10 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 3.35 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.14 Other | | 0.05735 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874133 -389.36759 -389.36759 66.197945 40.558284 -17.385565 175.42112 -389.36759 0 874200 -389.36779 -389.36779 0.51789875 1.4774138 0.3304172 -0.25413475 -389.36779 0 874300 -389.36779 -389.36779 1.7747938 3.7098704 -0.48907475 2.1035856 -389.36779 0 874400 -389.36779 -389.36779 0.99066751 0.64406637 -0.13638978 2.4643259 -389.36779 0 874500 -389.3678 -389.3678 -0.44698959 -0.41192162 -0.48924804 -0.4397991 -389.3678 0 874600 -389.3678 -389.3678 0.30750968 0.27757507 0.35452612 0.29042786 -389.3678 0 874649 -389.3678 -389.3678 -0.00074058421 0.0049942451 0.0086538921 -0.01586989 -389.3678 0 Loop time of 0.334413 on 1 procs for 516 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367590474 -389.367795508 -389.367795508 Force two-norm initial, final = 0.217227 5.63661e-05 Force max component initial, final = 0.208102 1.88247e-05 Final line search alpha, max atom move = 1 1.88247e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27611 | 0.27611 | 0.27611 | 0.0 | 82.57 Neigh | 0.011675 | 0.011675 | 0.011675 | 0.0 | 3.49 Comm | 0.011327 | 0.011327 | 0.011327 | 0.0 | 3.39 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.13 Other | | 0.03477 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874649 -389.35052 -389.35052 76.488842 56.908048 -9.0549899 181.61347 -389.35052 0 874700 -389.35072 -389.35072 -7.3996229 -5.393209 -8.5502974 -8.2553624 -389.35072 0 874800 -389.35073 -389.35073 0.50482583 1.0276008 0.5150289 -0.028152181 -389.35073 0 874900 -389.35073 -389.35073 0.1260517 0.15326708 0.035394778 0.18949325 -389.35073 0 875000 -389.35073 -389.35073 0.056314062 0.12963278 0.01800599 0.021303421 -389.35073 0 875100 -389.35073 -389.35073 0.00015514773 0.00012503134 0.00014597492 0.00019443693 -389.35073 0 875200 -389.35073 -389.35073 1.8554887e-07 -2.0211031e-06 -2.0807101e-07 2.7858208e-06 -389.35073 0 875300 -389.35073 -389.35073 -2.4764141e-07 -2.2820801e-07 -2.4557031e-07 -2.6914592e-07 -389.35073 0 875352 -389.35073 -389.35073 5.7634585e-10 -6.291552e-10 -2.2567066e-09 4.6148994e-09 -389.35073 0 Loop time of 0.451741 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350517566 -389.350727665 -389.350727665 Force two-norm initial, final = 0.22807 1.23826e-11 Force max component initial, final = 0.215468 5.47469e-12 Final line search alpha, max atom move = 1 5.47469e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37642 | 0.37642 | 0.37642 | 0.0 | 83.33 Neigh | 0.011204 | 0.011204 | 0.011204 | 0.0 | 2.48 Comm | 0.015356 | 0.015356 | 0.015356 | 0.0 | 3.40 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.14 Other | | 0.04801 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875352 -389.33616 -389.33616 40.462923 -31.995004 -3.2425221 156.62629 -389.33616 0 875400 -389.33629 -389.33629 -2.9893549 -2.8051632 0.73733495 -6.9002365 -389.33629 0 875500 -389.3363 -389.3363 -0.40909519 0.13124199 -1.2496064 -0.10892119 -389.3363 0 875600 -389.3363 -389.3363 -0.097313375 -0.2598258 0.066763332 -0.098877655 -389.3363 0 875700 -389.3363 -389.3363 -0.01827161 -0.022787509 -0.038968439 0.0069411185 -389.3363 0 875800 -389.3363 -389.3363 -0.00055636452 -0.00060830177 -0.00058068114 -0.00048011064 -389.3363 0 875900 -389.3363 -389.3363 -5.6082959e-06 -5.6111303e-06 -5.7449499e-06 -5.4688077e-06 -389.3363 0 876000 -389.3363 -389.3363 -2.1116588e-08 7.7936958e-08 -1.1827735e-07 -2.3009372e-08 -389.3363 0 876054 -389.3363 -389.3363 -9.4358071e-10 4.374577e-09 -5.0553128e-09 -2.1500064e-09 -389.3363 0 Loop time of 0.470845 on 1 procs for 702 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336157277 -389.336299356 -389.336299356 Force two-norm initial, final = 0.190652 1.2397e-11 Force max component initial, final = 0.185844 5.99918e-12 Final line search alpha, max atom move = 1 5.99918e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38594 | 0.38594 | 0.38594 | 0.0 | 81.97 Neigh | 0.016884 | 0.016884 | 0.016884 | 0.0 | 3.59 Comm | 0.016363 | 0.016363 | 0.016363 | 0.0 | 3.48 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.15 Other | | 0.05084 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876054 -389.326 -389.326 36.995821 -60.179381 12.425055 158.74179 -389.326 0 876100 -389.32614 -389.32614 14.457169 24.565302 6.4700988 12.336107 -389.32614 0 876200 -389.32615 -389.32615 0.71723249 0.37616455 -0.1219115 1.8974444 -389.32615 0 876300 -389.32615 -389.32615 0.36767654 0.67580848 0.31285742 0.11436373 -389.32615 0 876400 -389.32615 -389.32615 0.20222994 -0.024490099 0.10722408 0.52395583 -389.32615 0 876500 -389.32615 -389.32615 0.002291516 0.0025082323 0.0026483408 0.0017179749 -389.32615 0 876600 -389.32615 -389.32615 1.6076031e-05 1.6939041e-05 2.4956485e-05 6.3325675e-06 -389.32615 0 876700 -389.32615 -389.32615 -7.4278744e-08 -2.487578e-07 -3.8497268e-08 6.4418835e-08 -389.32615 0 876800 -389.32615 -389.32615 9.4815789e-10 4.8561646e-09 -3.602839e-09 1.5911481e-09 -389.32615 0 876899 -389.32615 -389.32615 3.4522315e-09 5.9027183e-09 4.0358013e-09 4.1817477e-10 -389.32615 0 Loop time of 0.535736 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326001675 -389.326153588 -389.326153588 Force two-norm initial, final = 0.202876 8.54128e-12 Force max component initial, final = 0.188366 7.00557e-12 Final line search alpha, max atom move = 1 7.00557e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44438 | 0.44438 | 0.44438 | 0.0 | 82.95 Neigh | 0.015433 | 0.015433 | 0.015433 | 0.0 | 2.88 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 3.39 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.15 Other | | 0.05681 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 876899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876899 -389.3235 -389.3235 65.540264 -19.796685 24.99751 191.41997 -389.3235 0 876900 -389.32352 -389.32352 -62.592346 -98.414336 -81.534837 -7.8278638 -389.32352 0 877000 -389.32372 -389.32372 -1.0881277 1.6448086 -5.8520777 0.94288602 -389.32372 0 877100 -389.32372 -389.32372 0.0024686112 0.0021587007 0.0097166161 -0.0044694832 -389.32372 0 877200 -389.32372 -389.32372 0.0019179932 0.0021149875 0.0040921116 -0.00045311952 -389.32372 0 877300 -389.32372 -389.32372 1.6055206e-06 0.00015760014 -0.00025733349 0.0001045499 -389.32372 0 877400 -389.32372 -389.32372 -8.3714965e-08 -1.2313123e-07 -1.5545865e-07 2.7444983e-08 -389.32372 0 877425 -389.32372 -389.32372 1.0506036e-08 6.9354661e-09 9.8700727e-09 1.471257e-08 -389.32372 0 Loop time of 0.356925 on 1 procs for 526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323498686 -389.323719182 -389.323719182 Force two-norm initial, final = 0.231398 4.61146e-11 Force max component initial, final = 0.227158 1.7457e-11 Final line search alpha, max atom move = 1 1.7457e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28963 | 0.28963 | 0.28963 | 0.0 | 81.15 Neigh | 0.016574 | 0.016574 | 0.016574 | 0.0 | 4.64 Comm | 0.012414 | 0.012414 | 0.012414 | 0.0 | 3.48 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.14 Other | | 0.03771 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877425 -389.32969 -389.32969 96.938286 27.042387 43.404614 220.36786 -389.32969 0 877500 -389.32998 -389.32998 4.270569 5.7409349 2.5401183 4.5306538 -389.32998 0 877600 -389.32999 -389.32999 1.4406827 2.5493214 0.44520875 1.3275179 -389.32999 0 877700 -389.32999 -389.32999 0.87030938 1.0288966 2.2288434 -0.6468119 -389.32999 0 877800 -389.32999 -389.32999 0.0097334782 0.014556803 -0.019878728 0.034522359 -389.32999 0 877900 -389.32999 -389.32999 -0.0287681 0.009419431 -0.091147854 -0.0045758781 -389.32999 0 878000 -389.32999 -389.32999 -0.00056877203 -0.00053260444 -0.00065581271 -0.00051789895 -389.32999 0 878100 -389.32999 -389.32999 -4.2458386e-07 1.633428e-06 -2.0193337e-06 -8.8784587e-07 -389.32999 0 878200 -389.32999 -389.32999 -2.1551635e-08 -5.0374367e-08 -7.143745e-09 -7.1367947e-09 -389.32999 0 Loop time of 0.522734 on 1 procs for 775 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329690893 -389.329989821 -389.329989821 Force two-norm initial, final = 0.269767 6.98419e-11 Force max component initial, final = 0.261541 5.97987e-11 Final line search alpha, max atom move = 1 5.97987e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42875 | 0.42875 | 0.42875 | 0.0 | 82.02 Neigh | 0.019591 | 0.019591 | 0.019591 | 0.0 | 3.75 Comm | 0.017846 | 0.017846 | 0.017846 | 0.0 | 3.41 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.14 Other | | 0.0557 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 52 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878200 -389.34305 -389.34305 143.0514 116.29756 54.978602 257.87804 -389.34305 0 878300 -389.34345 -389.34345 3.6281018 1.4921393 3.2019814 6.1901846 -389.34345 0 878400 -389.34345 -389.34345 1.7332165 0.91306961 3.0830629 1.2035169 -389.34345 0 878500 -389.34346 -389.34346 1.8975279 0.53650526 2.9366898 2.2193887 -389.34346 0 878600 -389.34347 -389.34347 -0.43795548 -0.53525122 -0.55547042 -0.22314479 -389.34347 0 878700 -389.34347 -389.34347 -0.029317781 -0.032855504 -0.01797155 -0.037126288 -389.34347 0 878800 -389.34347 -389.34347 -0.00095749349 -0.00033303728 -0.0017420925 -0.00079735065 -389.34347 0 878900 -389.34347 -389.34347 -2.5433061e-05 0.00012474433 -0.00034601618 0.00014497266 -389.34347 0 878901 -389.34347 -389.34347 0.00028660912 0.00033761786 0.00024080029 0.00028140921 -389.34347 0 Loop time of 0.459038 on 1 procs for 701 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343048562 -389.343469253 -389.343469253 Force two-norm initial, final = 0.343376 6.0018e-07 Force max component initial, final = 0.306111 4.0084e-07 Final line search alpha, max atom move = 1 4.0084e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38041 | 0.38041 | 0.38041 | 0.0 | 82.87 Neigh | 0.014726 | 0.014726 | 0.014726 | 0.0 | 3.21 Comm | 0.015406 | 0.015406 | 0.015406 | 0.0 | 3.36 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.13 Other | | 0.04777 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878901 -389.36113 -389.36113 150.79696 165.5076 44.406797 242.47648 -389.36113 0 879000 -389.3615 -389.3615 5.0563456 5.9669118 5.8591585 3.3429666 -389.3615 0 879100 -389.36152 -389.36152 2.2455718 3.1768904 3.4235935 0.13623161 -389.36152 0 879200 -389.36153 -389.36153 2.3710875 3.1171588 4.1427336 -0.14662997 -389.36153 0 879300 -389.36154 -389.36154 0.95747108 0.51619181 1.2555558 1.1006656 -389.36154 0 879400 -389.36154 -389.36154 0.7725857 0.18519639 0.44650498 1.6860557 -389.36154 0 879500 -389.36154 -389.36154 0.3713749 0.27863806 0.60711239 0.22837424 -389.36154 0 879600 -389.36154 -389.36154 0.42171371 0.71937894 0.28258238 0.26317981 -389.36154 0 879700 -389.36154 -389.36154 -4.0194756e-05 -0.0065734249 0.0018142108 0.0046386298 -389.36154 0 879800 -389.36154 -389.36154 -0.00012054521 0.00088309288 -0.00036427684 -0.00088045165 -389.36154 0 879900 -389.36154 -389.36154 -4.2070481e-06 -1.6779076e-05 -2.5328847e-05 2.9486778e-05 -389.36154 0 880000 -389.36154 -389.36154 -5.6800496e-07 -5.7012713e-07 -5.7839272e-07 -5.5549504e-07 -389.36154 0 880046 -389.36154 -389.36154 -1.0757192e-08 -1.0676301e-08 -9.048589e-09 -1.2546687e-08 -389.36154 0 Loop time of 0.73593 on 1 procs for 1145 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361127517 -389.361540342 -389.361540342 Force two-norm initial, final = 0.353674 2.73408e-11 Force max component initial, final = 0.287898 1.48965e-11 Final line search alpha, max atom move = 1 1.48965e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60622 | 0.60622 | 0.60622 | 0.0 | 82.37 Neigh | 0.026417 | 0.026417 | 0.026417 | 0.0 | 3.59 Comm | 0.025267 | 0.025267 | 0.025267 | 0.0 | 3.43 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.15 Other | | 0.07677 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880046 -389.38008 -389.38008 100.76785 116.64029 26.967383 158.69588 -389.38008 0 880100 -389.38025 -389.38025 -1.4703258 -3.9413249 0.63243004 -1.1020827 -389.38025 0 880200 -389.38025 -389.38025 -1.0282498 -0.50569989 -0.43779133 -2.1412581 -389.38025 0 880300 -389.38025 -389.38025 -1.6010233 -3.7360172 -0.75669875 -0.31035402 -389.38025 0 880400 -389.38026 -389.38026 -2.4400358 4.1166467 -8.8753386 -2.5614156 -389.38026 0 880500 -389.38026 -389.38026 -0.19583078 0.2342981 -0.4215553 -0.40023516 -389.38026 0 880600 -389.38026 -389.38026 -0.20895112 -0.39952203 -0.22445996 -0.0028713496 -389.38026 0 880700 -389.38026 -389.38026 -0.090901858 -0.24832401 0.098265591 -0.12264715 -389.38026 0 880800 -389.38026 -389.38026 0.00063905002 0.00053125959 -0.0096727466 0.011058637 -389.38026 0 880900 -389.38026 -389.38026 0.0019600394 0.0029485536 0.0012568628 0.0016747019 -389.38026 0 881000 -389.38026 -389.38026 5.5622172e-07 2.8160712e-06 2.5407945e-06 -3.6882006e-06 -389.38026 0 881100 -389.38026 -389.38026 1.8614256e-08 1.719809e-08 4.473443e-09 3.4171235e-08 -389.38026 0 881200 -389.38026 -389.38026 -4.6587557e-09 -5.367128e-09 1.1510974e-09 -9.7602366e-09 -389.38026 0 881300 -389.38026 -389.38026 -4.5004484e-09 -5.3561369e-10 -7.8717417e-10 -1.2178557e-08 -389.38026 0 881386 -389.38026 -389.38026 -3.4130115e-09 -3.2241752e-09 -3.1874619e-09 -3.8273973e-09 -389.38026 0 Loop time of 0.851347 on 1 procs for 1340 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380084723 -389.380259623 -389.380259623 Force two-norm initial, final = 0.2368 7.11331e-12 Force max component initial, final = 0.188472 4.54545e-12 Final line search alpha, max atom move = 1 4.54545e-12 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71831 | 0.71831 | 0.71831 | 0.0 | 84.37 Neigh | 0.011126 | 0.011126 | 0.011126 | 0.0 | 1.31 Comm | 0.028461 | 0.028461 | 0.028461 | 0.0 | 3.34 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.14 Other | | 0.09203 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 881386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881386 -389.39381 -389.39381 40.062994 36.46661 18.014398 65.707974 -389.39381 0 881400 -389.39383 -389.39383 8.8156984 7.1996176 5.7788177 13.46866 -389.39383 0 881500 -389.39384 -389.39384 0.09109839 0.063599753 0.18541111 0.024284309 -389.39384 0 881600 -389.39384 -389.39384 -0.0025507292 0.041296443 0.0068702677 -0.055818899 -389.39384 0 881700 -389.39384 -389.39384 7.139349e-06 -0.00015391665 -2.3202861e-05 0.00019853756 -389.39384 0 881800 -389.39384 -389.39384 2.1053978e-10 -7.7279089e-08 5.6396912e-08 2.1513797e-08 -389.39384 0 881900 -389.39384 -389.39384 -1.3948881e-09 -7.628706e-10 -1.7605036e-09 -1.6612901e-09 -389.39384 0 881936 -389.39384 -389.39384 -8.3582007e-09 -4.4525408e-09 -8.4115288e-09 -1.2210532e-08 -389.39384 0 Loop time of 0.374458 on 1 procs for 550 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393813655 -389.393843699 -389.393843699 Force two-norm initial, final = 0.0921333 1.84237e-11 Force max component initial, final = 0.07805 1.45039e-11 Final line search alpha, max atom move = 1 1.45039e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31123 | 0.31123 | 0.31123 | 0.0 | 83.12 Neigh | 0.0087087 | 0.0087087 | 0.0087087 | 0.0 | 2.33 Comm | 0.012708 | 0.012708 | 0.012708 | 0.0 | 3.39 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.14 Other | | 0.04118 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881936 -389.39688 -389.39688 -27.662171 -53.080632 12.763842 -42.669722 -389.39688 0 882000 -389.39691 -389.39691 1.0422768 0.72748929 1.9710731 0.42826797 -389.39691 0 882100 -389.39691 -389.39691 -0.036898576 0.0096915656 -0.15058114 0.030193845 -389.39691 0 882126 -389.39691 -389.39691 -0.016504818 -0.017938711 -0.010874247 -0.020701496 -389.39691 0 Loop time of 0.117069 on 1 procs for 190 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396880903 -389.396909438 -389.396909438 Force two-norm initial, final = 0.0831531 7.52258e-05 Force max component initial, final = 0.0630552 2.45918e-05 Final line search alpha, max atom move = 1 2.45918e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097296 | 0.097296 | 0.097296 | 0.0 | 83.11 Neigh | 0.0028398 | 0.0028398 | 0.0028398 | 0.0 | 2.43 Comm | 0.0039725 | 0.0039725 | 0.0039725 | 0.0 | 3.39 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.04 Modify | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.13 Other | | 0.01276 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882126 -389.38473 -389.38473 -68.790411 -99.341874 11.451167 -118.48053 -389.38473 0 882200 -389.38483 -389.38483 2.9206929 9.7070054 1.683064 -2.6279907 -389.38483 0 882300 -389.38485 -389.38485 1.720109 3.4064918 2.861075 -1.1072399 -389.38485 0 882400 -389.38485 -389.38485 1.4577333 -0.57656201 1.8557315 3.0940304 -389.38485 0 882500 -389.38485 -389.38485 0.3301349 -0.61337806 1.167065 0.43671776 -389.38485 0 882600 -389.38485 -389.38485 0.024920222 0.022671949 0.031527713 0.020561006 -389.38485 0 882700 -389.38485 -389.38485 0.00022141916 0.0002294551 0.00017092299 0.00026387938 -389.38485 0 882800 -389.38485 -389.38485 8.8547574e-06 6.7778442e-05 -5.5016885e-06 -3.5712481e-05 -389.38485 0 882900 -389.38485 -389.38485 -9.4178842e-08 -3.1339278e-08 -1.8927657e-07 -6.1920677e-08 -389.38485 0 882941 -389.38485 -389.38485 4.0296207e-10 -2.1306139e-08 -2.9021028e-09 2.5417128e-08 -389.38485 0 Loop time of 0.539841 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384732646 -389.384851823 -389.384851823 Force two-norm initial, final = 0.184831 4.55886e-11 Force max component initial, final = 0.140737 3.01928e-11 Final line search alpha, max atom move = 1 3.01928e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43519 | 0.43519 | 0.43519 | 0.0 | 80.61 Neigh | 0.027991 | 0.027991 | 0.027991 | 0.0 | 5.19 Comm | 0.019048 | 0.019048 | 0.019048 | 0.0 | 3.53 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.14 Other | | 0.0567 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 76 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882941 -389.35391 -389.35391 -57.125332 -103.47193 5.8313971 -73.735466 -389.35391 0 883000 -389.354 -389.354 5.1137944 2.5854841 7.7566448 4.9992544 -389.354 0 883100 -389.354 -389.354 0.00092803535 -0.030214073 0.011406159 0.02159202 -389.354 0 883200 -389.354 -389.354 0.0041615042 0.013908886 0.0015057268 -0.0029300999 -389.354 0 883300 -389.354 -389.354 2.0464272e-05 1.9973523e-05 1.8752017e-05 2.2667276e-05 -389.354 0 883400 -389.354 -389.354 1.0894984e-07 1.7676645e-07 3.0633449e-08 1.1944962e-07 -389.354 0 883412 -389.354 -389.354 4.1546926e-08 3.3239313e-08 4.3301686e-08 4.8099781e-08 -389.354 0 Loop time of 0.311379 on 1 procs for 471 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353910983 -389.354001194 -389.354001194 Force two-norm initial, final = 0.154387 1.03962e-10 Force max component initial, final = 0.122894 5.71274e-11 Final line search alpha, max atom move = 1 5.71274e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26183 | 0.26183 | 0.26183 | 0.0 | 84.09 Neigh | 0.0030491 | 0.0030491 | 0.0030491 | 0.0 | 0.98 Comm | 0.010475 | 0.010475 | 0.010475 | 0.0 | 3.36 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.14 Other | | 0.03549 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883412 -389.29823 -389.29823 -13.121163 -108.06554 0.24896159 68.453089 -389.29823 0 883500 -389.29895 -389.29895 -0.72708446 0.49239787 -2.4393062 -0.23434501 -389.29895 0 883600 -389.29895 -389.29895 -0.23129063 -0.31774715 -0.19686831 -0.17925642 -389.29895 0 883700 -389.29895 -389.29895 -0.067906857 -0.16038252 -0.079113655 0.035775605 -389.29895 0 883800 -389.29895 -389.29895 -0.0072578249 0.0016799872 -0.056258489 0.032805027 -389.29895 0 883900 -389.29895 -389.29895 -3.4405001e-05 -0.00026670503 -9.3427291e-06 0.00017283275 -389.29895 0 884000 -389.29895 -389.29895 -5.5470466e-07 1.4448596e-07 -1.0928689e-06 -7.1573098e-07 -389.29895 0 884100 -389.29895 -389.29895 5.5805501e-09 1.1355866e-08 2.8866886e-09 2.4990955e-09 -389.29895 0 884169 -389.29895 -389.29895 -1.7854094e-09 -1.8560527e-09 6.3395435e-10 -4.13413e-09 -389.29895 0 Loop time of 0.445094 on 1 procs for 757 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298230022 -389.29894635 -389.29894635 Force two-norm initial, final = 0.183569 7.55981e-12 Force max component initial, final = 0.128339 4.90917e-12 Final line search alpha, max atom move = 1 4.90917e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37771 | 0.37771 | 0.37771 | 0.0 | 84.86 Neigh | 0.0041819 | 0.0041819 | 0.0041819 | 0.0 | 0.94 Comm | 0.014677 | 0.014677 | 0.014677 | 0.0 | 3.30 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.15 Other | | 0.04774 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 12 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884169 -389.21632 -389.21632 88.429237 -36.176773 17.770739 283.69374 -389.21632 0 884200 -389.21861 -389.21861 -68.512935 -64.404325 -61.235769 -79.898709 -389.21861 0 884300 -389.21869 -389.21869 -0.28805147 -0.28260069 -0.30451161 -0.27704212 -389.21869 0 884400 -389.21869 -389.21869 -0.30447137 -0.56949939 0.0058481212 -0.34976284 -389.21869 0 884500 -389.21869 -389.21869 -0.065834893 0.067332543 -0.14841912 -0.1164181 -389.21869 0 884600 -389.21869 -389.21869 -0.017645485 -0.013225452 0.022079531 -0.061790533 -389.21869 0 884700 -389.21869 -389.21869 0.0016970038 0.00052919509 0.0021556767 0.0024061395 -389.21869 0 884800 -389.21869 -389.21869 -5.7667068e-05 -6.0898148e-05 -4.9486149e-05 -6.2616908e-05 -389.21869 0 884900 -389.21869 -389.21869 -1.2206202e-07 -3.0731525e-07 -1.4221973e-06 1.3633264e-06 -389.21869 0 885000 -389.21869 -389.21869 1.0185648e-08 1.9679622e-08 6.5521378e-09 4.3251849e-09 -389.21869 0 885100 -389.21869 -389.21869 1.1655102e-08 5.5972667e-09 2.0424451e-08 8.9435876e-09 -389.21869 0 885192 -389.21869 -389.21869 2.0168686e-09 1.9996408e-09 5.3501504e-10 3.51595e-09 -389.21869 0 Loop time of 0.642067 on 1 procs for 1023 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.216323633 -389.218689236 -389.218689236 Force two-norm initial, final = 0.385411 6.19382e-12 Force max component initial, final = 0.336915 4.17498e-12 Final line search alpha, max atom move = 1 4.17498e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53456 | 0.53456 | 0.53456 | 0.0 | 83.26 Neigh | 0.015733 | 0.015733 | 0.015733 | 0.0 | 2.45 Comm | 0.021854 | 0.021854 | 0.021854 | 0.0 | 3.40 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.15 Other | | 0.0688 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885192 -389.11458 -389.11458 219.70271 102.38215 53.931092 502.79488 -389.11458 0 885200 -389.11878 -389.11878 177.90562 219.71664 241.73291 72.267309 -389.11878 0 885300 -389.11947 -389.11947 1.3634881 -0.02070757 0.81625987 3.2949121 -389.11947 0 885400 -389.11947 -389.11947 2.2257194 -1.4371521 4.8960315 3.2182788 -389.11947 0 885500 -389.11947 -389.11947 0.77476909 -0.24452829 1.7849595 0.78387602 -389.11947 0 885600 -389.11947 -389.11947 0.80211504 0.69386291 0.65681178 1.0556704 -389.11947 0 885700 -389.11947 -389.11947 -0.0019926912 0.010629429 -0.0057384032 -0.010869099 -389.11947 0 885800 -389.11947 -389.11947 -2.9326919e-05 0.00013249891 -0.0001136344 -0.00010684526 -389.11947 0 885900 -389.11947 -389.11947 -1.3132169e-07 2.241196e-06 1.2106898e-06 -3.8458509e-06 -389.11947 0 886000 -389.11947 -389.11947 -6.3215994e-10 -2.465739e-09 -2.339932e-09 2.9091912e-09 -389.11947 0 886049 -389.11947 -389.11947 -1.1716765e-08 -8.2678632e-09 -1.7934355e-08 -8.9480755e-09 -389.11947 0 Loop time of 0.55534 on 1 procs for 857 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114576838 -389.119468676 -389.119468676 Force two-norm initial, final = 0.663279 2.69047e-11 Force max component initial, final = 0.597207 2.13074e-11 Final line search alpha, max atom move = 1 2.13074e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45389 | 0.45389 | 0.45389 | 0.0 | 81.73 Neigh | 0.02135 | 0.02135 | 0.02135 | 0.0 | 3.84 Comm | 0.019363 | 0.019363 | 0.019363 | 0.0 | 3.49 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.03 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.14 Other | | 0.05976 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886049 -389.00269 -389.00269 338.87205 242.23661 93.508479 680.87105 -389.00269 0 886100 -389.01009 -389.01009 -6.4244653 -4.5101658 -13.300271 -1.4629596 -389.01009 0 886200 -389.0103 -389.0103 -3.3297413 -3.4757892 -1.8192266 -4.6942081 -389.0103 0 886300 -389.01031 -389.01031 0.43748677 0.83243747 -0.26666877 0.74669161 -389.01031 0 886400 -389.01031 -389.01031 0.62285018 0.61821683 0.58238118 0.66795252 -389.01031 0 886500 -389.01031 -389.01031 0.029854186 0.03942401 0.010344468 0.039794079 -389.01031 0 886600 -389.01031 -389.01031 0.014889362 0.0325132 -0.0016419162 0.013796801 -389.01031 0 886700 -389.01031 -389.01031 0.0034585804 0.0068519825 0.00076389119 0.0027598675 -389.01031 0 886800 -389.01031 -389.01031 -7.6695886e-05 -7.7995985e-05 6.8245382e-05 -0.00022033706 -389.01031 0 886866 -389.01031 -389.01031 -2.9131036e-06 -3.1110246e-06 -2.8665178e-06 -2.7617685e-06 -389.01031 0 Loop time of 0.540201 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002692801 -389.010306199 -389.010306199 Force two-norm initial, final = 0.918966 6.08401e-09 Force max component initial, final = 0.809006 3.69887e-09 Final line search alpha, max atom move = 1 3.69887e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4421 | 0.4421 | 0.4421 | 0.0 | 81.84 Neigh | 0.01941 | 0.01941 | 0.01941 | 0.0 | 3.59 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 3.49 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.14 Other | | 0.05887 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886866 -388.89026 -388.89026 409.89717 311.80869 130.02607 787.85675 -388.89026 0 886900 -388.89942 -388.89942 -1.869033 2.250933 -4.7480629 -3.1099691 -388.89942 0 887000 -388.8999 -388.8999 2.8858503 2.0923993 3.8384376 2.7267139 -388.8999 0 887100 -388.8999 -388.8999 0.026681746 -0.28153046 -0.040414598 0.4019903 -388.8999 0 887200 -388.8999 -388.8999 0.037367004 0.0020808347 -0.030259492 0.14027967 -388.8999 0 887300 -388.8999 -388.8999 0.014396387 -0.0019444651 0.062825382 -0.017691757 -388.8999 0 887400 -388.8999 -388.8999 0.011847717 0.010286499 0.0098677162 0.015388936 -388.8999 0 887425 -388.8999 -388.8999 -0.001527516 0.0060623508 -0.017154608 0.0065097094 -388.8999 0 Loop time of 0.368607 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.890261413 -388.899901474 -388.899901474 Force two-norm initial, final = 1.07274 2.95662e-05 Force max component initial, final = 0.936642 2.04061e-05 Final line search alpha, max atom move = 1 2.04061e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29476 | 0.29476 | 0.29476 | 0.0 | 79.97 Neigh | 0.021157 | 0.021157 | 0.021157 | 0.0 | 5.74 Comm | 0.013431 | 0.013431 | 0.013431 | 0.0 | 3.64 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.14 Other | | 0.03863 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887425 -388.78336 -388.78336 421.82073 319.4192 138.12354 807.91944 -388.78336 0 887500 -388.79366 -388.79366 8.4128101 -1.2739998 12.868572 13.643858 -388.79366 0 887600 -388.7938 -388.7938 -0.8671232 -0.58962925 -1.9278913 -0.083849059 -388.7938 0 887700 -388.79381 -388.79381 -1.0679254 -0.73962123 0.68768975 -3.1518447 -388.79381 0 887800 -388.79381 -388.79381 -1.0745579 -0.84774101 -0.42682012 -1.9491124 -388.79381 0 887900 -388.79381 -388.79381 0.10517432 0.12065416 0.11195233 0.082916454 -388.79381 0 888000 -388.79381 -388.79381 -0.041438353 -0.040686452 -0.039141858 -0.044486749 -388.79381 0 888100 -388.79381 -388.79381 -0.0033253887 -0.0051810765 -0.0082874325 0.003492343 -388.79381 0 888200 -388.79381 -388.79381 1.0635146e-05 -0.00011302767 -4.3151079e-05 0.00018808419 -388.79381 0 888217 -388.79381 -388.79381 1.1986727e-06 9.675684e-06 1.361876e-05 -1.9698426e-05 -388.79381 0 Loop time of 0.523154 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.783358734 -388.793806186 -388.793806186 Force two-norm initial, final = 1.09859 1.20538e-07 Force max component initial, final = 0.961152 2.86749e-08 Final line search alpha, max atom move = 1 2.86749e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42039 | 0.42039 | 0.42039 | 0.0 | 80.36 Neigh | 0.028928 | 0.028928 | 0.028928 | 0.0 | 5.53 Comm | 0.018501 | 0.018501 | 0.018501 | 0.0 | 3.54 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.14 Other | | 0.05447 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888217 -388.68722 -388.68722 435.45496 336.5833 160.68405 809.09752 -388.68722 0 888300 -388.69849 -388.69849 19.095569 -20.882659 -7.1128526 85.28222 -388.69849 0 888400 -388.69873 -388.69873 -1.3269588 -3.7489626 1.1495231 -1.381437 -388.69873 0 888500 -388.69873 -388.69873 0.74688004 0.5111536 1.2778318 0.45165473 -388.69873 0 888600 -388.69873 -388.69873 0.19518595 0.24794388 0.18944421 0.14816975 -388.69873 0 888700 -388.69873 -388.69873 0.075275439 0.08819577 -0.064747599 0.20237815 -388.69873 0 888800 -388.69873 -388.69873 0.22154831 0.075374557 0.26090244 0.32836794 -388.69873 0 888900 -388.69873 -388.69873 0.22196841 0.045223232 0.28905736 0.33162465 -388.69873 0 889000 -388.69873 -388.69873 0.0010761775 -0.0097474018 -0.0082613071 0.021237241 -388.69873 0 889035 -388.69873 -388.69873 0.0074057687 -0.0045098273 -0.001841446 0.028568579 -388.69873 0 Loop time of 0.525961 on 1 procs for 818 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.687219723 -388.698730638 -388.698730638 Force two-norm initial, final = 1.10826 5.17707e-05 Force max component initial, final = 0.963282 3.40129e-05 Final line search alpha, max atom move = 1 3.40129e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42496 | 0.42496 | 0.42496 | 0.0 | 80.80 Neigh | 0.026485 | 0.026485 | 0.026485 | 0.0 | 5.04 Comm | 0.019193 | 0.019193 | 0.019193 | 0.0 | 3.65 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.13 Other | | 0.05449 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889035 -388.6893 -388.6893 43.469676 -0.70589436 36.638179 94.476744 -388.6893 0 889100 -388.68945 -388.68945 7.9796094 4.6209285 9.5018911 9.8160084 -388.68945 0 889200 -388.68945 -388.68945 1.6804457 2.1178556 0.82695563 2.0965258 -388.68945 0 889300 -388.68945 -388.68945 1.3250721 0.99475709 1.3782146 1.6022444 -388.68945 0 889400 -388.68945 -388.68945 -0.081536959 -0.35280255 0.099454281 0.0087373869 -388.68945 0 889500 -388.68946 -388.68946 0.010448986 -0.018331988 0.016137753 0.033541192 -388.68946 0 889600 -388.68946 -388.68946 -0.055491634 -0.046278634 -0.06184969 -0.058346576 -388.68946 0 889700 -388.68946 -388.68946 0.026420099 0.02479923 0.037347975 0.017113091 -388.68946 0 889800 -388.68946 -388.68946 0.00028703484 0.00060577506 0.00038744324 -0.00013211378 -388.68946 0 889900 -388.68946 -388.68946 7.3002914e-07 -3.1864116e-06 -9.9561346e-06 1.5332634e-05 -388.68946 0 890000 -388.68946 -388.68946 -4.6727347e-09 -3.278995e-08 -4.3444214e-09 2.3116167e-08 -388.68946 0 890100 -388.68946 -388.68946 1.1217345e-09 7.9951577e-10 1.8371963e-09 7.2849137e-10 -388.68946 0 890132 -388.68946 -388.68946 -2.0700817e-09 -1.0772218e-09 -1.3533792e-09 -3.779644e-09 -388.68946 0 Loop time of 0.708746 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.689297822 -388.689455057 -388.689455057 Force two-norm initial, final = 0.124456 5.21189e-12 Force max component initial, final = 0.112582 4.5038e-12 Final line search alpha, max atom move = 1 4.5038e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59698 | 0.59698 | 0.59698 | 0.0 | 84.23 Neigh | 0.0082476 | 0.0082476 | 0.0082476 | 0.0 | 1.16 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 3.40 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.03 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.14 Other | | 0.07821 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 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 : 890132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890132 -388.60054 -388.60054 443.92173 372.56761 181.86278 777.33479 -388.60054 0 890200 -388.61471 -388.61471 -41.650913 -45.653628 44.899578 -124.19869 -388.61471 0 890300 -388.61486 -388.61486 -8.6019723 -16.090302 -5.5070571 -4.2085582 -388.61486 0 890400 -388.61494 -388.61494 -9.6200631 -11.177378 -3.8399176 -13.842894 -388.61494 0 890500 -388.61504 -388.61504 -41.49094 -33.477765 -56.503883 -34.491171 -388.61504 0 890600 -388.61511 -388.61511 -2.9922224 -3.2785428 -4.7658575 -0.93226699 -388.61511 0 890700 -388.61511 -388.61511 -1.3599432 -0.35071835 -3.2766832 -0.45242808 -388.61511 0 890800 -388.61511 -388.61511 -0.96924091 -2.2343956 0.57317473 -1.2465018 -388.61511 0 890900 -388.61511 -388.61511 0.005805251 0.39368647 -0.10114099 -0.27512972 -388.61511 0 891000 -388.61511 -388.61511 0.0012574566 0.0087365042 -0.005534491 0.00057035643 -388.61511 0 891100 -388.61511 -388.61511 6.7211572e-05 9.0305087e-05 4.272431e-05 6.8605319e-05 -388.61511 0 891200 -388.61511 -388.61511 -7.1801734e-07 3.177528e-05 1.2776251e-05 -4.6705583e-05 -388.61511 0 891300 -388.61511 -388.61511 8.4658282e-08 1.0207429e-07 6.9996669e-08 8.190389e-08 -388.61511 0 891326 -388.61511 -388.61511 2.3394671e-08 2.0476944e-08 2.5569015e-08 2.4138054e-08 -388.61511 0 Loop time of 0.84041 on 1 procs for 1194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.600542367 -388.615114448 -388.615114448 Force two-norm initial, final = 1.09119 5.93418e-11 Force max component initial, final = 0.926397 3.05127e-11 Final line search alpha, max atom move = 1 3.05127e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64368 | 0.64368 | 0.64368 | 0.0 | 76.59 Neigh | 0.082155 | 0.082155 | 0.082155 | 0.0 | 9.78 Comm | 0.031082 | 0.031082 | 0.031082 | 0.0 | 3.70 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.14 Other | | 0.08217 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 244 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891326 -388.55686 -388.55686 429.7312 416.7322 183.72284 688.73855 -388.55686 0 891400 -388.57608 -388.57608 -137.65318 -25.764773 -143.72747 -243.46728 -388.57608 0 891500 -388.57812 -388.57812 3.0646759 4.590266 3.8028592 0.80090246 -388.57812 0 891600 -388.57813 -388.57813 1.3594952 0.15404917 2.677246 1.2471906 -388.57813 0 891700 -388.57814 -388.57814 0.27058501 2.7239118 -1.3732675 -0.53888935 -388.57814 0 891800 -388.57814 -388.57814 0.15434046 -0.27034358 0.61330023 0.12006473 -388.57814 0 891900 -388.57814 -388.57814 0.10444247 0.1798773 -0.12878989 0.26224001 -388.57814 0 892000 -388.57814 -388.57814 0.066102408 0.28733006 -0.012226924 -0.076795917 -388.57814 0 892100 -388.57814 -388.57814 0.00021279635 0.0012918923 -0.00058950295 -6.4000344e-05 -388.57814 0 892124 -388.57814 -388.57814 0.00031707558 0.0002696106 0.00027699996 0.00040461617 -388.57814 0 Loop time of 0.537599 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.556855985 -388.578138894 -388.578138894 Force two-norm initial, final = 1.01563 1.44972e-06 Force max component initial, final = 0.821848 4.82621e-07 Final line search alpha, max atom move = 1 4.82621e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42578 | 0.42578 | 0.42578 | 0.0 | 79.20 Neigh | 0.038399 | 0.038399 | 0.038399 | 0.0 | 7.14 Comm | 0.01892 | 0.01892 | 0.01892 | 0.0 | 3.52 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.13 Other | | 0.05369 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892124 -388.56488 -388.56488 437.90096 485.38949 153.16551 675.14787 -388.56488 0 892200 -388.58155 -388.58155 -9.0842919 -32.563852 -11.741204 17.052181 -388.58155 0 892300 -388.58187 -388.58187 -0.31355664 -0.23215257 -0.4309085 -0.27760886 -388.58187 0 892400 -388.58187 -388.58187 -1.2486806 -0.39321425 -1.0920611 -2.2607663 -388.58187 0 892500 -388.58187 -388.58187 -0.21869354 -0.25009923 -0.37820015 -0.027781231 -388.58187 0 892600 -388.58187 -388.58187 -0.53162402 -0.56833446 -0.53593283 -0.49060478 -388.58187 0 892700 -388.58187 -388.58187 -0.058633844 -0.054735291 -0.050063397 -0.071102845 -388.58187 0 892800 -388.58187 -388.58187 0.020518173 0.089863787 -0.10578684 0.077477571 -388.58187 0 892900 -388.58187 -388.58187 8.8888469e-06 5.8122876e-05 0.00080022595 -0.00083168229 -388.58187 0 892985 -388.58187 -388.58187 2.2530235e-05 2.624164e-05 -1.8809665e-05 6.015873e-05 -388.58187 0 Loop time of 0.562328 on 1 procs for 861 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.56487558 -388.58187461 -388.58187461 Force two-norm initial, final = 1.03141 8.19423e-08 Force max component initial, final = 0.807348 7.19392e-08 Final line search alpha, max atom move = 1 7.19392e-08 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45894 | 0.45894 | 0.45894 | 0.0 | 81.62 Neigh | 0.023718 | 0.023718 | 0.023718 | 0.0 | 4.22 Comm | 0.019367 | 0.019367 | 0.019367 | 0.0 | 3.44 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.14 Other | | 0.05933 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892985 -388.59605 -388.59605 358.50536 417.51564 104.78918 553.21125 -388.59605 0 893000 -388.60052 -388.60052 -30.673816 -19.421437 -43.16022 -29.439792 -388.60052 0 893100 -388.60265 -388.60265 -0.57794433 -12.145602 10.967261 -0.55549206 -388.60265 0 893200 -388.60272 -388.60272 -0.5263269 -0.75158517 -0.56559561 -0.26179994 -388.60272 0 893300 -388.60273 -388.60273 0.16711619 0.036682345 0.22667327 0.23799295 -388.60273 0 893400 -388.60273 -388.60273 3.5635556e-05 -0.00010911416 0.00094766876 -0.00073164793 -388.60273 0 893500 -388.60273 -388.60273 -1.8123043e-06 -2.7502363e-06 -1.8363086e-06 -8.5036805e-07 -388.60273 0 893600 -388.60273 -388.60273 4.9675817e-09 7.5120831e-09 4.8725415e-09 2.5181207e-09 -388.60273 0 893666 -388.60273 -388.60273 -2.203432e-10 7.5271876e-10 4.3767089e-10 -1.8514193e-09 -388.60273 0 Loop time of 0.463977 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.596046953 -388.602726787 -388.602726787 Force two-norm initial, final = 0.852182 3.1735e-12 Force max component initial, final = 0.662723 2.21828e-12 Final line search alpha, max atom move = 1 2.21828e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36383 | 0.36383 | 0.36383 | 0.0 | 78.42 Neigh | 0.034716 | 0.034716 | 0.034716 | 0.0 | 7.48 Comm | 0.016878 | 0.016878 | 0.016878 | 0.0 | 3.64 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.14 Other | | 0.04777 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893666 -388.62249 -388.62249 233.58558 283.89093 64.918326 351.94749 -388.62249 0 893700 -388.62438 -388.62438 7.2423252 27.669743 9.5600962 -15.502864 -388.62438 0 893800 -388.62454 -388.62454 -4.2335354 -1.9021058 -3.6548825 -7.143618 -388.62454 0 893900 -388.62455 -388.62455 -3.3788073 -2.1821235 -5.4463741 -2.5079242 -388.62455 0 894000 -388.62455 -388.62455 -1.6941431 -1.3029948 -1.396055 -2.3833795 -388.62455 0 894100 -388.62455 -388.62455 -0.073094303 -0.13010222 -0.077904122 -0.011276572 -388.62455 0 894200 -388.62455 -388.62455 -0.001949615 -0.0042395321 -0.0037140969 0.0021047839 -388.62455 0 894253 -388.62455 -388.62455 -0.026665595 -0.027368028 -0.031731249 -0.020897508 -388.62455 0 Loop time of 0.389459 on 1 procs for 587 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.622487632 -388.624553744 -388.624553744 Force two-norm initial, final = 0.554916 5.83988e-05 Force max component initial, final = 0.422069 3.80783e-05 Final line search alpha, max atom move = 1 3.80783e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30774 | 0.30774 | 0.30774 | 0.0 | 79.02 Neigh | 0.027812 | 0.027812 | 0.027812 | 0.0 | 7.14 Comm | 0.014082 | 0.014082 | 0.014082 | 0.0 | 3.62 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.13 Other | | 0.03923 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894253 -388.6372 -388.6372 96.324566 115.67126 31.647229 141.65521 -388.6372 0 894300 -388.63755 -388.63755 -4.1512092 -5.1860689 -3.3307924 -3.9367664 -388.63755 0 894400 -388.63756 -388.63756 -0.077357085 0.38056699 0.51641486 -1.1290531 -388.63756 0 894500 -388.63756 -388.63756 1.0563683 0.6776624 1.6458181 0.84562441 -388.63756 0 894600 -388.63756 -388.63756 0.33274067 -0.041143879 0.99866722 0.040698662 -388.63756 0 894700 -388.63756 -388.63756 -0.40285238 -0.23869737 -0.51142971 -0.45843006 -388.63756 0 894800 -388.63756 -388.63756 -0.00015521778 5.8458322e-05 -0.0010917991 0.00056768745 -388.63756 0 894900 -388.63756 -388.63756 -3.308613e-05 -3.6280636e-05 -2.878489e-05 -3.4192865e-05 -388.63756 0 895000 -388.63756 -388.63756 5.7375281e-08 -4.3908296e-07 -4.8382956e-07 1.0950384e-06 -388.63756 0 895100 -388.63756 -388.63756 -2.7682894e-08 -1.8784729e-08 -1.9281314e-08 -4.4982638e-08 -388.63756 0 895185 -388.63756 -388.63756 4.851001e-10 -4.2794713e-09 1.2311152e-08 -6.5763805e-09 -388.63756 0 Loop time of 0.591533 on 1 procs for 932 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 = -388.637204299 -388.637561286 -388.637561286 Force two-norm initial, final = 0.226036 1.86955e-11 Force max component initial, final = 0.169971 1.47759e-11 Final line search alpha, max atom move = 1 1.47759e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49502 | 0.49502 | 0.49502 | 0.0 | 83.68 Neigh | 0.0098615 | 0.0098615 | 0.0098615 | 0.0 | 1.67 Comm | 0.020268 | 0.020268 | 0.020268 | 0.0 | 3.43 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.14 Other | | 0.06537 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 895185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895185 -388.63961 -388.63961 15.142904 18.249956 5.1258256 22.052929 -388.63961 0 895200 -388.63961 -388.63961 1.2495636 2.1291397 -0.22966241 1.8492134 -388.63961 0 895300 -388.63962 -388.63962 1.2990611 0.95871239 2.375808 0.56266293 -388.63962 0 895400 -388.63962 -388.63962 0.50204156 0.69952671 0.10454809 0.70204987 -388.63962 0 895500 -388.63962 -388.63962 0.60503668 1.1359632 -0.022001125 0.70114796 -388.63962 0 895600 -388.63962 -388.63962 0.00090402649 0.019036901 0.010351076 -0.026675898 -388.63962 0 895644 -388.63962 -388.63962 -0.00027815789 -0.001203401 0.0092012841 -0.0088323568 -388.63962 0 Loop time of 0.293995 on 1 procs for 459 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.639607679 -388.639616137 -388.639616137 Force two-norm initial, final = 0.035402 1.58197e-05 Force max component initial, final = 0.0264671 1.10435e-05 Final line search alpha, max atom move = 1 1.10435e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24847 | 0.24847 | 0.24847 | 0.0 | 84.52 Neigh | 0.0021088 | 0.0021088 | 0.0021088 | 0.0 | 0.72 Comm | 0.009995 | 0.009995 | 0.009995 | 0.0 | 3.40 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.15 Other | | 0.03288 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895644 -388.63037 -388.63037 -67.51515 -81.624856 -22.803514 -98.11708 -388.63037 0 895700 -388.63052 -388.63052 -2.4815478 -0.084020932 -3.234525 -4.1260976 -388.63052 0 895800 -388.63053 -388.63053 -2.9765658 -3.8842656 -1.3240442 -3.7213875 -388.63053 0 895900 -388.63053 -388.63053 -2.8455015 -2.49505 -3.7215585 -2.319896 -388.63053 0 896000 -388.63054 -388.63054 0.48165802 -1.2080867 -5.5154133 8.1684741 -388.63054 0 896100 -388.63054 -388.63054 0.037054265 0.01867889 0.092685219 -0.00020131196 -388.63054 0 896200 -388.63054 -388.63054 0.0084617686 0.001968315 0.012087241 0.01132975 -388.63054 0 896300 -388.63054 -388.63054 0.0021122212 0.0038089428 0.0059426881 -0.0034149674 -388.63054 0 896400 -388.63054 -388.63054 -0.00015481714 -0.00023274716 -2.4714637e-05 -0.00020698962 -388.63054 0 896445 -388.63054 -388.63054 -9.5183039e-06 -4.8983354e-06 -1.3529765e-05 -1.0126812e-05 -388.63054 0 Loop time of 0.509775 on 1 procs for 801 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630371134 -388.630539025 -388.630539025 Force two-norm initial, final = 0.157832 2.11435e-08 Force max component initial, final = 0.11776 1.62355e-08 Final line search alpha, max atom move = 1 1.62355e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42364 | 0.42364 | 0.42364 | 0.0 | 83.10 Neigh | 0.012496 | 0.012496 | 0.012496 | 0.0 | 2.45 Comm | 0.017485 | 0.017485 | 0.017485 | 0.0 | 3.43 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.14 Other | | 0.0553 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 896445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896445 -388.61037 -388.61037 -154.59454 -193.09954 -48.361634 -222.32246 -388.61037 0 896500 -388.61124 -388.61124 0.66843259 3.4303064 5.6151992 -7.0402079 -388.61124 0 896600 -388.61128 -388.61128 -3.0248923 -1.5904684 -1.8109272 -5.6732814 -388.61128 0 896700 -388.61129 -388.61129 -3.121488 -4.4653478 -5.7672809 0.86816478 -388.61129 0 896800 -388.6113 -388.6113 -1.2927499 -1.8378832 -0.97542172 -1.0649447 -388.6113 0 896900 -388.6113 -388.6113 -0.78771777 -1.098453 -0.71747562 -0.54722467 -388.6113 0 897000 -388.6113 -388.6113 -0.051708823 0.20105765 -0.19551602 -0.1606681 -388.6113 0 897100 -388.6113 -388.6113 -0.076447054 0.066440679 -0.15243795 -0.1433439 -388.6113 0 897200 -388.6113 -388.6113 -0.041432832 -0.037092954 -0.0329175 -0.054288041 -388.6113 0 897282 -388.6113 -388.6113 -0.00088286362 -0.00051803501 -0.001566361 -0.00056419483 -388.6113 0 Loop time of 0.535931 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610368206 -388.61129944 -388.61129944 Force two-norm initial, final = 0.36321 5.66991e-06 Force max component initial, final = 0.266791 1.87883e-06 Final line search alpha, max atom move = 1 1.87883e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43294 | 0.43294 | 0.43294 | 0.0 | 80.78 Neigh | 0.028373 | 0.028373 | 0.028373 | 0.0 | 5.29 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 3.50 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.13 Other | | 0.05505 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 87 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897282 -388.58431 -388.58431 -272.71861 -357.7319 -88.359967 -372.06398 -388.58431 0 897300 -388.58682 -388.58682 27.891913 15.705048 53.5502 14.420492 -388.58682 0 897400 -388.58772 -388.58772 3.5666409 1.3996398 3.5638467 5.7364362 -388.58772 0 897500 -388.58772 -388.58772 1.2822478 2.1387112 0.51633679 1.1916954 -388.58772 0 897600 -388.58772 -388.58772 0.87795838 0.73517082 0.36536179 1.5333425 -388.58772 0 897700 -388.58772 -388.58772 0.098125602 0.0073622421 -0.065998053 0.35301262 -388.58772 0 897800 -388.58772 -388.58772 -0.0049911679 -0.0087982565 -0.0045330007 -0.0016422466 -388.58772 0 897900 -388.58772 -388.58772 0.0019112726 0.0020206968 0.0028945104 0.00081861062 -388.58772 0 897921 -388.58772 -388.58772 -1.0542317e-05 -2.9236393e-05 -1.6753777e-05 1.4363219e-05 -388.58772 0 Loop time of 0.430611 on 1 procs for 639 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.584307177 -388.587724631 -388.587724631 Force two-norm initial, final = 0.636557 1.32872e-07 Force max component initial, final = 0.446318 3.61406e-08 Final line search alpha, max atom move = 1 3.61406e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35304 | 0.35304 | 0.35304 | 0.0 | 81.99 Neigh | 0.016785 | 0.016785 | 0.016785 | 0.0 | 3.90 Comm | 0.014756 | 0.014756 | 0.014756 | 0.0 | 3.43 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.14 Other | | 0.04527 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897921 -388.56349 -388.56349 -361.86604 -445.63868 -115.50147 -524.45799 -388.56349 0 898000 -388.57277 -388.57277 -11.327217 77.970371 -145.22763 33.275612 -388.57277 0 898100 -388.57342 -388.57342 -1.2837078 -5.2684844 6.0309885 -4.6136274 -388.57342 0 898200 -388.57345 -388.57345 2.4990039 2.095771 1.8115052 3.5897353 -388.57345 0 898300 -388.57345 -388.57345 0.061388027 0.18002938 0.52854801 -0.52441331 -388.57345 0 898400 -388.57345 -388.57345 -0.062306224 -0.032385936 -0.032861679 -0.12167106 -388.57345 0 898500 -388.57345 -388.57345 -0.0083156578 -0.0073686926 -0.003525082 -0.014053199 -388.57345 0 898600 -388.57345 -388.57345 -0.02304633 -0.034295813 0.002337537 -0.037180714 -388.57345 0 898700 -388.57345 -388.57345 -0.00032306119 -0.00025117004 -2.2707035e-05 -0.0006953065 -388.57345 0 898742 -388.57345 -388.57345 -1.115975e-06 -5.5751973e-07 -3.9842371e-06 1.1938319e-06 -388.57345 0 Loop time of 0.552081 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.563489445 -388.57345172 -388.57345172 Force two-norm initial, final = 0.848741 6.416e-08 Force max component initial, final = 0.628613 1.3408e-08 Final line search alpha, max atom move = 1 1.3408e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43422 | 0.43422 | 0.43422 | 0.0 | 78.65 Neigh | 0.041903 | 0.041903 | 0.041903 | 0.0 | 7.59 Comm | 0.019772 | 0.019772 | 0.019772 | 0.0 | 3.58 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.13 Other | | 0.05532 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898742 -388.57096 -388.57096 -450.91799 -488.16309 -169.42737 -695.16351 -388.57096 0 898800 -388.58928 -388.58928 184.25545 206.75953 137.39772 208.60909 -388.58928 0 898900 -388.59267 -388.59267 -91.867524 -71.814711 -155.01441 -48.773453 -388.59267 0 899000 -388.59305 -388.59305 -0.78344767 4.5586501 -4.8792298 -2.0297633 -388.59305 0 899100 -388.59305 -388.59305 -0.059843894 -0.066685303 0.14328603 -0.25613241 -388.59305 0 899200 -388.59305 -388.59305 -0.047285172 -0.037106166 -0.12460757 0.019858217 -388.59305 0 899300 -388.59305 -388.59305 0.022883549 0.024217234 0.021100133 0.023333282 -388.59305 0 899400 -388.59305 -388.59305 -0.016709314 -0.013190797 -0.018250585 -0.01868656 -388.59305 0 899437 -388.59305 -388.59305 -0.017576567 -0.01859376 -0.019252292 -0.014883649 -388.59305 0 Loop time of 0.502618 on 1 procs for 695 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.570958744 -388.593053245 -388.593053245 Force two-norm initial, final = 1.05559 3.67556e-05 Force max component initial, final = 0.831905 2.29789e-05 Final line search alpha, max atom move = 1 2.29789e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37491 | 0.37491 | 0.37491 | 0.0 | 74.59 Neigh | 0.059593 | 0.059593 | 0.059593 | 0.0 | 11.86 Comm | 0.018784 | 0.018784 | 0.018784 | 0.0 | 3.74 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.13 Other | | 0.04855 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 159 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899437 -388.63744 -388.63744 -463.96851 -430.40244 -209.32874 -752.17435 -388.63744 0 899500 -388.65611 -388.65611 107.96139 -30.195541 153.63412 200.44558 -388.65611 0 899600 -388.65788 -388.65788 11.591767 18.185818 -20.013435 36.602919 -388.65788 0 899700 -388.65808 -388.65808 -13.292542 -8.7023123 -0.81377856 -30.361534 -388.65808 0 899800 -388.65823 -388.65823 16.789927 11.638037 11.451348 27.280396 -388.65823 0 899900 -388.65829 -388.65829 0.35511136 -0.31698638 -0.61527809 1.9975985 -388.65829 0 900000 -388.65829 -388.65829 0.18232809 0.46234472 -0.33064404 0.41528358 -388.65829 0 900100 -388.65829 -388.65829 1.0285351 1.554869 1.6930735 -0.16233719 -388.65829 0 900200 -388.65829 -388.65829 0.017313379 0.018197893 0.01680095 0.016941293 -388.65829 0 900300 -388.65829 -388.65829 6.0355639e-05 0.00076645995 -0.00075678599 0.00017139296 -388.65829 0 900400 -388.65829 -388.65829 2.7514746e-05 2.5706482e-05 8.8023483e-05 -3.1185726e-05 -388.65829 0 900500 -388.65829 -388.65829 1.1814009e-06 1.5037351e-06 8.3834439e-07 1.2021234e-06 -388.65829 0 900600 -388.65829 -388.65829 -2.8014015e-09 -9.2764901e-09 -1.0397601e-09 1.9120458e-09 -388.65829 0 900700 -388.65829 -388.65829 -4.8255455e-09 -1.1368521e-08 -8.9927745e-10 -2.2088382e-09 -388.65829 0 900707 -388.65829 -388.65829 -7.5205989e-09 -5.8910473e-09 -9.2561721e-09 -7.4145772e-09 -388.65829 0 Loop time of 0.956686 on 1 procs for 1270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.637442797 -388.658288112 -388.658288112 Force two-norm initial, final = 1.09238 1.58671e-11 Force max component initial, final = 0.898008 1.10328e-11 Final line search alpha, max atom move = 1 1.10328e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71249 | 0.71249 | 0.71249 | 0.0 | 74.47 Neigh | 0.11266 | 0.11266 | 0.11266 | 0.0 | 11.78 Comm | 0.036315 | 0.036315 | 0.036315 | 0.0 | 3.80 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.13 Other | | 0.09376 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 316 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900707 -388.7361 -388.7361 -454.2274 -362.74786 -198.38597 -801.54838 -388.7361 0 900800 -388.74961 -388.74961 14.340415 5.0598391 15.487394 22.474012 -388.74961 0 900900 -388.74983 -388.74983 -1.2107172 -2.0336499 -0.2598782 -1.3386236 -388.74983 0 901000 -388.74983 -388.74983 0.30345401 1.255466 -0.54505897 0.19995505 -388.74983 0 901100 -388.74984 -388.74984 0.36779589 -0.8881019 0.87214574 1.1193438 -388.74984 0 901200 -388.74984 -388.74984 0.23827278 0.53641115 -0.48356018 0.66196738 -388.74984 0 901300 -388.74984 -388.74984 0.041707704 0.021316367 0.015519686 0.088287058 -388.74984 0 901400 -388.74984 -388.74984 0.07037405 0.04561238 0.099297881 0.066211889 -388.74984 0 901500 -388.74984 -388.74984 0.021907583 0.019497642 0.02696713 0.019257977 -388.74984 0 901600 -388.74984 -388.74984 3.9953027e-06 -1.0004309e-05 3.1216751e-05 -9.2265332e-06 -388.74984 0 901700 -388.74984 -388.74984 -6.2714354e-09 -1.2433347e-08 -1.8496e-08 1.211504e-08 -388.74984 0 901749 -388.74984 -388.74984 4.9146082e-08 6.7446784e-08 3.802141e-08 4.1970053e-08 -388.74984 0 Loop time of 0.716261 on 1 procs for 1042 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.736101993 -388.749835365 -388.749835365 Force two-norm initial, final = 1.11136 1.30673e-10 Force max component initial, final = 0.955491 8.03088e-11 Final line search alpha, max atom move = 1 8.03088e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57079 | 0.57079 | 0.57079 | 0.0 | 79.69 Neigh | 0.04465 | 0.04465 | 0.04465 | 0.0 | 6.23 Comm | 0.025409 | 0.025409 | 0.025409 | 0.0 | 3.55 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.14 Other | | 0.07422 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 123 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901749 -388.84613 -388.84613 -480.56866 -343.16056 -169.6167 -928.9287 -388.84613 0 901800 -388.85946 -388.85946 16.59059 33.741798 19.936265 -3.9062946 -388.85946 0 901900 -388.86001 -388.86001 1.2204303 -0.64095152 5.0161638 -0.7139215 -388.86001 0 902000 -388.86002 -388.86002 0.71089239 0.6303209 0.60510909 0.89724718 -388.86002 0 902100 -388.86002 -388.86002 0.17136402 0.28632118 0.22985821 -0.0020873242 -388.86002 0 902200 -388.86002 -388.86002 0.056489029 0.073400988 0.067384721 0.028681379 -388.86002 0 902300 -388.86002 -388.86002 0.084508639 0.042181959 0.079571418 0.13177254 -388.86002 0 902400 -388.86002 -388.86002 0.21719661 0.2642269 0.28850018 0.098862752 -388.86002 0 902500 -388.86002 -388.86002 -7.5451774e-05 6.042809e-05 -0.00043101424 0.00014423083 -388.86002 0 902600 -388.86002 -388.86002 4.0269273e-06 1.9882766e-06 -3.3534299e-07 1.0427848e-05 -388.86002 0 902659 -388.86002 -388.86002 -1.2663903e-06 -9.1247102e-07 -1.5351022e-06 -1.3515977e-06 -388.86002 0 Loop time of 0.5862 on 1 procs for 910 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.846133721 -388.860018234 -388.860018234 Force two-norm initial, final = 1.2359 3.49512e-09 Force max component initial, final = 1.1062 1.8263e-09 Final line search alpha, max atom move = 1 1.8263e-09 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47947 | 0.47947 | 0.47947 | 0.0 | 81.79 Neigh | 0.025129 | 0.025129 | 0.025129 | 0.0 | 4.29 Comm | 0.020126 | 0.020126 | 0.020126 | 0.0 | 3.43 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.14 Other | | 0.06052 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 79 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902659 -388.9717 -388.9717 -491.38251 -329.63821 -148.50068 -996.00863 -388.9717 0 902700 -388.98454 -388.98454 -48.636308 -33.820143 -34.401034 -77.687747 -388.98454 0 902800 -388.9853 -388.9853 7.7253679 17.058536 0.70034297 5.417225 -388.9853 0 902900 -388.98537 -388.98537 11.35247 17.527342 -1.6276135 18.157682 -388.98537 0 903000 -388.98544 -388.98544 6.611568 4.6635444 1.3212387 13.849921 -388.98544 0 903100 -388.98555 -388.98555 2.5559384 5.7036964 1.0209642 0.94315458 -388.98555 0 903200 -388.98555 -388.98555 -0.108233 0.19810349 -0.35812918 -0.16467332 -388.98555 0 903300 -388.98555 -388.98555 -0.032808516 -0.025781249 -0.037330339 -0.035313962 -388.98555 0 903391 -388.98555 -388.98555 0.00078694879 0.0039230268 -0.0035329033 0.001970723 -388.98555 0 Loop time of 0.591925 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.97170378 -388.98554679 -388.98554679 Force two-norm initial, final = 1.30281 8.5495e-06 Force max component initial, final = 1.18493 4.66216e-06 Final line search alpha, max atom move = 1 4.66216e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40508 | 0.40508 | 0.40508 | 0.0 | 68.43 Neigh | 0.11065 | 0.11065 | 0.11065 | 0.0 | 18.69 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 4.05 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.11 Other | | 0.05148 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 330 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903391 -389.10864 -389.10864 -462.26004 -287.11147 -113.64204 -986.02661 -389.10864 0 903400 -389.11674 -389.11674 -67.530496 -205.7023 -157.35867 160.46948 -389.11674 0 903500 -389.12061 -389.12061 -1.0491422 0.80965073 -1.9057869 -2.0512905 -389.12061 0 903600 -389.12065 -389.12065 -0.90936802 -2.4120157 1.6864192 -2.0025075 -389.12065 0 903700 -389.12065 -389.12065 -0.65440763 -0.44657184 -1.7095412 0.19289012 -389.12065 0 903800 -389.12065 -389.12065 -0.037003034 -0.027202127 -0.048544898 -0.035262078 -389.12065 0 903900 -389.12065 -389.12065 -0.011790673 0.023840149 -0.043777783 -0.015434384 -389.12065 0 904000 -389.12065 -389.12065 -0.0025174882 0.0013965929 -0.0078093457 -0.0011397118 -389.12065 0 904100 -389.12065 -389.12065 -6.4792519e-06 -2.5763065e-05 2.1576911e-05 -1.5251601e-05 -389.12065 0 904115 -389.12065 -389.12065 -7.4173148e-07 5.9672703e-05 7.5332871e-05 -0.00013723077 -389.12065 0 Loop time of 0.514654 on 1 procs for 724 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.108641226 -389.120648919 -389.120648919 Force two-norm initial, final = 1.27121 2.07311e-07 Force max component initial, final = 1.17196 1.63135e-07 Final line search alpha, max atom move = 1 1.63135e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39887 | 0.39887 | 0.39887 | 0.0 | 77.50 Neigh | 0.045022 | 0.045022 | 0.045022 | 0.0 | 8.75 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 3.64 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.13 Other | | 0.05126 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 116 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904115 -389.24564 -389.24564 -365.98694 -169.21421 -69.348668 -859.39794 -389.24564 0 904200 -389.25444 -389.25444 0.4290809 20.264577 -17.020611 -1.9567229 -389.25444 0 904300 -389.25447 -389.25447 -4.1644858 -4.7983273 -1.3293401 -6.36579 -389.25447 0 904400 -389.25448 -389.25448 -3.3607746 -3.8595013 -3.211945 -3.0108774 -389.25448 0 904500 -389.25448 -389.25448 0.0033591748 -0.09108361 0.056155132 0.045006002 -389.25448 0 904580 -389.25448 -389.25448 9.2198324e-05 4.5427509e-05 6.9040435e-05 0.00016212703 -389.25448 0 Loop time of 0.328351 on 1 procs for 465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245641467 -389.254477586 -389.254477586 Force two-norm initial, final = 1.08553 5.07152e-07 Force max component initial, final = 1.02067 1.92596e-07 Final line search alpha, max atom move = 1 1.92596e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25452 | 0.25452 | 0.25452 | 0.0 | 77.52 Neigh | 0.029884 | 0.029884 | 0.029884 | 0.0 | 9.10 Comm | 0.011666 | 0.011666 | 0.011666 | 0.0 | 3.55 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.14 Other | | 0.03177 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904580 -389.36852 -389.36852 -234.85636 -7.9313312 -13.245171 -683.39257 -389.36852 0 904600 -389.37375 -389.37375 -12.994407 -14.650459 -10.068009 -14.264753 -389.37375 0 904700 -389.37418 -389.37418 -1.7267239 -4.4324737 0.11755445 -0.8652524 -389.37418 0 904800 -389.3742 -389.3742 0.23518663 0.59550634 0.67023703 -0.56018349 -389.3742 0 904900 -389.3742 -389.3742 0.5158034 0.49932924 0.87651104 0.17156993 -389.3742 0 905000 -389.3742 -389.3742 -0.31191898 -0.24438933 -0.31559279 -0.37577481 -389.3742 0 905100 -389.3742 -389.3742 0.00024052411 -0.0067216205 -3.7279273e-05 0.0074804722 -389.3742 0 905200 -389.3742 -389.3742 0.00032374489 0.001163864 -4.0403681e-05 -0.0001522256 -389.3742 0 905300 -389.3742 -389.3742 9.6024211e-07 -3.4700368e-07 2.2077613e-06 1.0199687e-06 -389.3742 0 905400 -389.3742 -389.3742 -2.18597e-07 -1.371965e-07 3.5463416e-08 -5.5405792e-07 -389.3742 0 905461 -389.3742 -389.3742 -9.4261435e-09 -6.2159896e-09 -7.6291905e-09 -1.4433251e-08 -389.3742 0 Loop time of 0.576211 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368515339 -389.374199408 -389.374199408 Force two-norm initial, final = 0.847934 2.22352e-11 Force max component initial, final = 0.811188 1.71383e-11 Final line search alpha, max atom move = 1 1.71383e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47086 | 0.47086 | 0.47086 | 0.0 | 81.72 Neigh | 0.025201 | 0.025201 | 0.025201 | 0.0 | 4.37 Comm | 0.019875 | 0.019875 | 0.019875 | 0.0 | 3.45 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.14 Other | | 0.05934 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905461 -389.46565 -389.46565 -133.27393 78.759572 26.427189 -505.00856 -389.46565 0 905500 -389.46882 -389.46882 0.58498839 5.0433663 17.77712 -21.065521 -389.46882 0 905600 -389.46891 -389.46891 2.1091203 3.7415022 3.2099947 -0.62413591 -389.46891 0 905700 -389.46892 -389.46892 2.9197641 1.4230207 6.6475256 0.68874606 -389.46892 0 905800 -389.46893 -389.46893 2.1346206 -0.47578008 4.1494921 2.7301498 -389.46893 0 905900 -389.46893 -389.46893 0.96899581 0.75430806 0.22017039 1.932509 -389.46893 0 906000 -389.46893 -389.46893 0.70958026 0.62332563 0.45603007 1.0493851 -389.46893 0 906100 -389.46893 -389.46893 0.20951997 0.23212839 -0.12628717 0.52271869 -389.46893 0 906200 -389.46893 -389.46893 0.020021459 0.038370652 0.0034560287 0.018237696 -389.46893 0 906300 -389.46893 -389.46893 -0.00026855857 0.0013519819 -0.00048848132 -0.0016691763 -389.46893 0 906400 -389.46893 -389.46893 -9.2291663e-06 -2.9119559e-05 -2.048053e-06 3.4801135e-06 -389.46893 0 906500 -389.46893 -389.46893 4.4931599e-07 -1.4525812e-06 1.8304278e-06 9.7010143e-07 -389.46893 0 906600 -389.46893 -389.46893 -5.3089282e-09 -1.6909053e-08 7.7743481e-09 -6.7920798e-09 -389.46893 0 906643 -389.46893 -389.46893 -1.7907082e-09 -8.2593296e-10 -1.337464e-09 -3.2087276e-09 -389.46893 0 Loop time of 0.768592 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465653225 -389.468934072 -389.468934072 Force two-norm initial, final = 0.635237 6.3542e-12 Force max component initial, final = 0.599255 3.80899e-12 Final line search alpha, max atom move = 1 3.80899e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63077 | 0.63077 | 0.63077 | 0.0 | 82.07 Neigh | 0.032135 | 0.032135 | 0.032135 | 0.0 | 4.18 Comm | 0.026186 | 0.026186 | 0.026186 | 0.0 | 3.41 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.03 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.14 Other | | 0.07822 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906643 -389.53187 -389.53187 -85.194652 42.547195 48.563919 -346.69507 -389.53187 0 906700 -389.5335 -389.5335 3.370219 4.5705087 8.1237748 -2.5836265 -389.5335 0 906800 -389.53355 -389.53355 0.98794249 -4.7883915 3.4737301 4.2784888 -389.53355 0 906900 -389.53355 -389.53355 0.081303976 0.26423573 0.062156834 -0.082480635 -389.53355 0 907000 -389.53355 -389.53355 0.20192808 0.24842359 0.18031241 0.17704823 -389.53355 0 907100 -389.53355 -389.53355 -0.0053109858 -0.0048988374 -0.0085786677 -0.0024554524 -389.53355 0 907200 -389.53355 -389.53355 0.00012373861 -6.0731113e-06 0.00018637735 0.0001909116 -389.53355 0 907300 -389.53355 -389.53355 9.7929831e-08 -3.0491481e-07 1.4817551e-06 -8.830508e-07 -389.53355 0 907400 -389.53355 -389.53355 -2.3544952e-08 -1.9834764e-09 -5.9809053e-08 -8.8423264e-09 -389.53355 0 907500 -389.53355 -389.53355 -1.4902226e-09 -1.249382e-09 -1.8552825e-09 -1.3660033e-09 -389.53355 0 907548 -389.53355 -389.53355 -1.3754921e-09 -3.8070227e-09 -7.7471408e-10 4.5526034e-10 -389.53355 0 Loop time of 0.596048 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531873538 -389.533553035 -389.533553035 Force two-norm initial, final = 0.438404 5.14803e-12 Force max component initial, final = 0.411328 4.51535e-12 Final line search alpha, max atom move = 1 4.51535e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49187 | 0.49187 | 0.49187 | 0.0 | 82.52 Neigh | 0.019515 | 0.019515 | 0.019515 | 0.0 | 3.27 Comm | 0.020317 | 0.020317 | 0.020317 | 0.0 | 3.41 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.14 Other | | 0.06331 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907548 -389.56733 -389.56733 -24.037697 29.653024 62.067695 -163.83381 -389.56733 0 907600 -389.56775 -389.56775 0.89530462 6.1757053 -6.543219 3.0534276 -389.56775 0 907700 -389.56776 -389.56776 2.353176 4.3867218 1.6930927 0.97971346 -389.56776 0 907800 -389.56776 -389.56776 1.0447916 2.8703057 -0.76029193 1.0243611 -389.56776 0 907900 -389.56776 -389.56776 0.1972181 -0.71373057 1.1688712 0.13651365 -389.56776 0 908000 -389.56776 -389.56776 0.00092045694 -0.00028947799 0.0019608084 0.0010900404 -389.56776 0 908100 -389.56776 -389.56776 8.9271644e-05 0.00041231468 -0.00013373447 -1.0765271e-05 -389.56776 0 908200 -389.56776 -389.56776 3.2688323e-07 6.141063e-07 -1.3478069e-07 5.0132407e-07 -389.56776 0 908300 -389.56776 -389.56776 -5.3275831e-09 -6.8146687e-08 3.555991e-08 1.6604028e-08 -389.56776 0 908400 -389.56776 -389.56776 -9.5618338e-09 1.6385379e-08 -1.9165986e-08 -2.5904894e-08 -389.56776 0 908437 -389.56776 -389.56776 9.2417058e-10 3.6665171e-09 -3.7076674e-09 2.813662e-09 -389.56776 0 Loop time of 0.61375 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.567333156 -389.567761 -389.567761 Force two-norm initial, final = 0.220348 7.5385e-12 Force max component initial, final = 0.194356 4.39783e-12 Final line search alpha, max atom move = 1 4.39783e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50019 | 0.50019 | 0.50019 | 0.0 | 81.50 Neigh | 0.025948 | 0.025948 | 0.025948 | 0.0 | 4.23 Comm | 0.021258 | 0.021258 | 0.021258 | 0.0 | 3.46 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.14 Other | | 0.06533 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 64 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908437 -389.57574 -389.57574 16.688974 -2.8012601 63.469286 -10.601105 -389.57574 0 908500 -389.57575 -389.57575 0.35673337 1.1208971 0.32706826 -0.37776527 -389.57575 0 908600 -389.57575 -389.57575 0.20812893 0.4527654 0.070139041 0.10148234 -389.57575 0 908672 -389.57575 -389.57575 0.045772616 0.04805817 0.084791156 0.0044685224 -389.57575 0 Loop time of 0.156251 on 1 procs for 235 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.575741798 -389.575745777 -389.575745777 Force two-norm initial, final = 0.076424 0.000125317 Force max component initial, final = 0.0752913 0.000100579 Final line search alpha, max atom move = 1 0.000100579 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13253 | 0.13253 | 0.13253 | 0.0 | 84.82 Neigh | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.40 Comm | 0.0051935 | 0.0051935 | 0.0051935 | 0.0 | 3.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.03 Modify | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.14 Other | | 0.01765 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908672 -389.5647 -389.5647 -1.448405 -99.831012 50.887529 44.598268 -389.5647 0 908700 -389.56474 -389.56474 1.7332536 -2.896978 10.285377 -2.1886379 -389.56474 0 908800 -389.56474 -389.56474 0.068667664 0.052115354 0.054186626 0.099701011 -389.56474 0 908900 -389.56474 -389.56474 0.12496947 0.04199565 0.26341098 0.069501796 -389.56474 0 909000 -389.56474 -389.56474 0.0060874005 0.018807011 0.0038149188 -0.0043597281 -389.56474 0 909100 -389.56474 -389.56474 -1.5175083e-06 -3.891124e-07 -2.6366257e-06 -1.5267869e-06 -389.56474 0 909200 -389.56474 -389.56474 -5.5378791e-09 7.5200671e-08 -8.7506452e-08 -4.3078561e-09 -389.56474 0 909266 -389.56474 -389.56474 -3.5678386e-09 -9.2421195e-09 -1.231125e-08 1.0849854e-08 -389.56474 0 Loop time of 0.356133 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564696444 -389.564737005 -389.564737005 Force two-norm initial, final = 0.144089 2.92168e-11 Force max component initial, final = 0.118429 1.46034e-11 Final line search alpha, max atom move = 1 1.46034e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30231 | 0.30231 | 0.30231 | 0.0 | 84.89 Neigh | 0.003113 | 0.003113 | 0.003113 | 0.0 | 0.87 Comm | 0.011963 | 0.011963 | 0.011963 | 0.0 | 3.36 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.15 Other | | 0.0381 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 909266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909266 -389.54082 -389.54082 -32.069234 -182.85643 33.234372 53.414357 -389.54082 0 909300 -389.54088 -389.54088 -6.904967 -10.00263 -5.1249608 -5.5873106 -389.54088 0 909400 -389.54088 -389.54088 0.30394759 0.11599195 -0.081602501 0.87745332 -389.54088 0 909500 -389.54088 -389.54088 0.19426519 0.098757837 0.38374211 0.10029562 -389.54088 0 909600 -389.54088 -389.54088 0.055036659 -0.032733657 0.15146882 0.046374813 -389.54088 0 909700 -389.54088 -389.54088 -0.027111892 -0.077813945 -0.00058902383 -0.0029327065 -389.54088 0 909800 -389.54088 -389.54088 -0.00069087348 -0.00062964044 -7.58055e-05 -0.0013671745 -389.54088 0 909802 -389.54088 -389.54088 0.0013050095 0.0016092399 0.0018338414 0.00047194717 -389.54088 0 Loop time of 0.33283 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540817298 -389.540881888 -389.540881888 Force two-norm initial, final = 0.230185 2.95593e-06 Force max component initial, final = 0.21692 2.17516e-06 Final line search alpha, max atom move = 1 2.17516e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28153 | 0.28153 | 0.28153 | 0.0 | 84.59 Neigh | 0.0031013 | 0.0031013 | 0.0031013 | 0.0 | 0.93 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 3.35 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.14 Other | | 0.03647 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 909802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909802 -389.51042 -389.51042 -52.704887 -218.03111 3.6438787 56.272567 -389.51042 0 909900 -389.51049 -389.51049 -0.97840711 -0.505103 -1.5824904 -0.84762796 -389.51049 0 910000 -389.51049 -389.51049 -0.37458456 -0.90594125 0.18080328 -0.39861572 -389.51049 0 910100 -389.51049 -389.51049 -0.22634351 -0.16288453 -0.30814359 -0.20800241 -389.51049 0 910200 -389.51049 -389.51049 -0.050541847 0.00057905037 -0.093766621 -0.058437969 -389.51049 0 910300 -389.51049 -389.51049 -0.0030273514 0.01328389 -0.015451885 -0.0069140589 -389.51049 0 910400 -389.51049 -389.51049 -0.00011272077 -8.4399255e-05 -0.00016108812 -9.267495e-05 -389.51049 0 910500 -389.51049 -389.51049 -6.1262439e-07 -3.4376057e-06 2.6154077e-06 -1.0156752e-06 -389.51049 0 910600 -389.51049 -389.51049 1.0877314e-08 1.0725209e-08 1.5499288e-08 6.407446e-09 -389.51049 0 910683 -389.51049 -389.51049 -1.6863835e-08 -1.949961e-08 -5.3862239e-09 -2.570567e-08 -389.51049 0 Loop time of 0.557569 on 1 procs for 881 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.510419982 -389.510488154 -389.510488154 Force two-norm initial, final = 0.267696 3.88992e-11 Force max component initial, final = 0.258635 3.04865e-11 Final line search alpha, max atom move = 1 3.04865e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4742 | 0.4742 | 0.4742 | 0.0 | 85.05 Neigh | 0.0039372 | 0.0039372 | 0.0039372 | 0.0 | 0.71 Comm | 0.018244 | 0.018244 | 0.018244 | 0.0 | 3.27 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.14 Other | | 0.06027 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910683 -389.47778 -389.47778 -33.527712 -170.69746 -18.769599 88.883923 -389.47778 0 910700 -389.47786 -389.47786 0.84747285 0.35455174 2.2484282 -0.06056142 -389.47786 0 910800 -389.47787 -389.47787 -0.061581475 -0.33975104 0.30937406 -0.15436745 -389.47787 0 910900 -389.47787 -389.47787 -0.010434882 -0.0055408564 -0.0031716828 -0.022592108 -389.47787 0 911000 -389.47787 -389.47787 -0.00066399695 -0.0034628354 0.00040165588 0.0010691887 -389.47787 0 911100 -389.47787 -389.47787 1.3297665e-06 8.577574e-06 1.1046491e-05 -1.5634765e-05 -389.47787 0 911200 -389.47787 -389.47787 -2.6617784e-07 -3.3875357e-07 -1.9422458e-07 -2.6555539e-07 -389.47787 0 911226 -389.47787 -389.47787 6.2445578e-08 6.5547847e-08 6.08516e-08 6.0937288e-08 -389.47787 0 Loop time of 0.331779 on 1 procs for 543 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477777801 -389.477867474 -389.477867474 Force two-norm initial, final = 0.230634 1.40172e-10 Force max component initial, final = 0.202472 7.77614e-11 Final line search alpha, max atom move = 1 7.77614e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28069 | 0.28069 | 0.28069 | 0.0 | 84.60 Neigh | 0.0049562 | 0.0049562 | 0.0049562 | 0.0 | 1.49 Comm | 0.010965 | 0.010965 | 0.010965 | 0.0 | 3.30 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.03 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.14 Other | | 0.0346 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911226 -389.44676 -389.44676 -1.7663358 -85.965821 -30.222104 110.88892 -389.44676 0 911300 -389.44687 -389.44687 0.33024676 -1.0658401 1.3372146 0.71936572 -389.44687 0 911400 -389.44687 -389.44687 0.55777763 0.070409843 0.513211 1.089712 -389.44687 0 911500 -389.44687 -389.44687 0.31152884 0.41362877 -0.27408073 0.79503848 -389.44687 0 911600 -389.44687 -389.44687 0.0065246497 0.0010141343 0.0011231184 0.017436696 -389.44687 0 911700 -389.44687 -389.44687 0.021642931 0.011495007 0.021271354 0.032162431 -389.44687 0 911800 -389.44687 -389.44687 3.2128745e-05 -0.00031870773 0.00017122038 0.00024387359 -389.44687 0 911900 -389.44687 -389.44687 2.2492963e-07 -8.0027634e-06 4.8150132e-06 3.8625391e-06 -389.44687 0 911981 -389.44687 -389.44687 5.8035254e-08 5.6136862e-08 8.183465e-08 3.613425e-08 -389.44687 0 Loop time of 0.459954 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446759753 -389.446867555 -389.446867555 Force two-norm initial, final = 0.172701 1.86667e-10 Force max component initial, final = 0.131524 9.70689e-11 Final line search alpha, max atom move = 1 9.70689e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39093 | 0.39093 | 0.39093 | 0.0 | 84.99 Neigh | 0.0048075 | 0.0048075 | 0.0048075 | 0.0 | 1.05 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 3.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.15 Other | | 0.04839 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 911981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911981 -389.42084 -389.42084 24.788217 -8.1093877 -39.90895 122.38299 -389.42084 0 912000 -389.42093 -389.42093 11.876958 5.5562465 10.537312 19.537314 -389.42093 0 912100 -389.42095 -389.42095 1.6440872 2.9181499 0.27398817 1.7401234 -389.42095 0 912200 -389.42095 -389.42095 0.59670928 -0.41539614 0.9153254 1.2901986 -389.42095 0 912300 -389.42095 -389.42095 0.5880829 0.7127389 0.7433418 0.30816801 -389.42095 0 912400 -389.42095 -389.42095 0.002457404 0.026833524 -0.022315232 0.0028539202 -389.42095 0 912500 -389.42095 -389.42095 -0.00015132139 -0.00016230801 -0.00013936256 -0.00015229361 -389.42095 0 912600 -389.42095 -389.42095 -1.2611181e-07 3.4511711e-06 1.6276072e-06 -5.4571137e-06 -389.42095 0 912700 -389.42095 -389.42095 6.8834158e-08 3.5849489e-09 1.1368633e-07 8.9231196e-08 -389.42095 0 912758 -389.42095 -389.42095 8.6852817e-09 2.6669984e-09 3.0626588e-08 -7.237741e-09 -389.42095 0 Loop time of 0.508116 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420841736 -389.420950279 -389.420950279 Force two-norm initial, final = 0.15528 4.00468e-11 Force max component initial, final = 0.145156 3.63311e-11 Final line search alpha, max atom move = 1 3.63311e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42786 | 0.42786 | 0.42786 | 0.0 | 84.20 Neigh | 0.006762 | 0.006762 | 0.006762 | 0.0 | 1.33 Comm | 0.017017 | 0.017017 | 0.017017 | 0.0 | 3.35 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.14 Other | | 0.05561 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 912758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912758 -389.40035 -389.40035 49.850886 36.595041 -34.891961 147.84958 -389.40035 0 912800 -389.40049 -389.40049 -0.96463717 -2.8984166 0.82151808 -0.817013 -389.40049 0 912900 -389.4005 -389.4005 0.078092942 0.56396128 -0.15366456 -0.1760179 -389.4005 0 913000 -389.4005 -389.4005 0.027171118 -0.088776638 0.1339694 0.036320593 -389.4005 0 913100 -389.4005 -389.4005 0.089418823 0.039575169 0.12415696 0.10452434 -389.4005 0 913200 -389.4005 -389.4005 0.00726209 0.0018172521 0.01218973 0.0077792876 -389.4005 0 913300 -389.4005 -389.4005 6.6078945e-06 4.6662882e-06 2.7119992e-06 1.2445396e-05 -389.4005 0 913400 -389.4005 -389.4005 8.4400114e-09 -1.5885964e-08 1.2724067e-07 -8.603467e-08 -389.4005 0 913500 -389.4005 -389.4005 2.9906596e-09 -4.2595358e-09 1.9510972e-09 1.1280418e-08 -389.4005 0 913600 -389.4005 -389.4005 -3.032145e-09 6.5877462e-11 -8.3528533e-10 -8.3270271e-09 -389.4005 0 913617 -389.4005 -389.4005 2.2726928e-09 2.2521575e-09 1.6742677e-09 2.8916531e-09 -389.4005 0 Loop time of 0.569803 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400354189 -389.400498454 -389.400498454 Force two-norm initial, final = 0.187395 5.177e-12 Force max component initial, final = 0.175368 3.42952e-12 Final line search alpha, max atom move = 1 3.42952e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47724 | 0.47724 | 0.47724 | 0.0 | 83.75 Neigh | 0.010849 | 0.010849 | 0.010849 | 0.0 | 1.90 Comm | 0.019081 | 0.019081 | 0.019081 | 0.0 | 3.35 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.14 Other | | 0.06168 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 913617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913617 -389.3833 -389.3833 69.136131 61.723704 -21.046559 166.73125 -389.3833 0 913700 -389.38347 -389.38347 -3.6733511 1.2097566 -5.0605499 -7.1692601 -389.38347 0 913800 -389.38347 -389.38347 -0.60011447 -0.18603533 -1.164445 -0.4498631 -389.38347 0 913900 -389.38347 -389.38347 -0.89191848 0.37758284 -1.5573294 -1.4960088 -389.38347 0 914000 -389.38347 -389.38347 -1.0717939 -0.60631849 -0.28925971 -2.3198035 -389.38347 0 914100 -389.38347 -389.38347 0.04787288 0.057922496 0.074672356 0.011023788 -389.38347 0 914200 -389.38347 -389.38347 3.8174964e-06 0.00036876292 6.5338406e-05 -0.00042264884 -389.38347 0 914300 -389.38347 -389.38347 -2.95441e-06 6.0911397e-07 -4.6393561e-06 -4.832988e-06 -389.38347 0 914400 -389.38347 -389.38347 -3.435759e-10 2.7120205e-08 3.657903e-08 -6.4729963e-08 -389.38347 0 914500 -389.38347 -389.38347 2.1768737e-09 6.9884005e-09 1.4133522e-09 -1.8711317e-09 -389.38347 0 914600 -389.38347 -389.38347 9.1653707e-09 1.3412986e-08 1.0827156e-08 3.2559695e-09 -389.38347 0 914611 -389.38347 -389.38347 2.1419672e-09 1.5501654e-09 3.7207972e-09 1.1549391e-09 -389.38347 0 Loop time of 0.652768 on 1 procs for 994 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383303116 -389.383474833 -389.383474833 Force two-norm initial, final = 0.214062 5.50918e-12 Force max component initial, final = 0.197777 4.4147e-12 Final line search alpha, max atom move = 1 4.4147e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54828 | 0.54828 | 0.54828 | 0.0 | 83.99 Neigh | 0.011544 | 0.011544 | 0.011544 | 0.0 | 1.77 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 3.34 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.15 Other | | 0.06999 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 914611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914611 -389.36768 -389.36768 34.044092 -50.627547 1.2954136 151.46441 -389.36768 0 914700 -389.36781 -389.36781 4.0951424 -1.2823662 4.9121436 8.6556497 -389.36781 0 914800 -389.36781 -389.36781 0.88842157 1.8334638 -0.12061917 0.95242007 -389.36781 0 914900 -389.36781 -389.36781 1.1659406 1.4523317 -0.037696843 2.0831871 -389.36781 0 915000 -389.36781 -389.36781 0.1229649 0.13534266 0.11524806 0.11830397 -389.36781 0 915100 -389.36781 -389.36781 0.00037495448 0.00063281652 0.00030187992 0.000190167 -389.36781 0 915200 -389.36781 -389.36781 -1.0175035e-06 -5.1271741e-07 -1.8307898e-06 -7.0900336e-07 -389.36781 0 915300 -389.36781 -389.36781 3.5566244e-09 3.101177e-09 5.5108836e-09 2.0578126e-09 -389.36781 0 915370 -389.36781 -389.36781 1.5396235e-09 8.5225892e-10 2.1491294e-09 1.6174823e-09 -389.36781 0 Loop time of 0.498689 on 1 procs for 759 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36768196 -389.367814556 -389.367814556 Force two-norm initial, final = 0.190317 5.74647e-12 Force max component initial, final = 0.179685 2.54984e-12 Final line search alpha, max atom move = 1 2.54984e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41295 | 0.41295 | 0.41295 | 0.0 | 82.81 Neigh | 0.014375 | 0.014375 | 0.014375 | 0.0 | 2.88 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 3.44 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.14 Other | | 0.05342 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915370 -389.35528 -389.35528 44.715701 -55.316967 22.535444 166.92863 -389.35528 0 915400 -389.35542 -389.35542 -5.183413 -12.757157 -2.0964185 -0.6966639 -389.35542 0 915500 -389.35544 -389.35544 2.3152182 3.1884759 1.2671784 2.4900004 -389.35544 0 915600 -389.35544 -389.35544 1.3743025 1.7743735 1.4048963 0.94363754 -389.35544 0 915700 -389.35545 -389.35545 0.99741039 1.22237 0.14706917 1.622792 -389.35545 0 915800 -389.35545 -389.35545 0.050727352 0.038247155 0.23441934 -0.12048443 -389.35545 0 915900 -389.35545 -389.35545 0.016501148 0.0064677319 0.024006348 0.019029363 -389.35545 0 916000 -389.35545 -389.35545 0.0057850851 0.0031931255 0.0076313282 0.0065308016 -389.35545 0 916100 -389.35545 -389.35545 -1.6820798e-07 -5.9289294e-07 3.4490533e-07 -2.5663631e-07 -389.35545 0 916200 -389.35545 -389.35545 -1.145339e-08 -8.6858625e-09 2.8966256e-08 -5.4640563e-08 -389.35545 0 916294 -389.35545 -389.35545 -1.7699871e-08 -1.2278204e-09 -1.9874263e-08 -3.1997528e-08 -389.35545 0 Loop time of 0.61886 on 1 procs for 924 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3552813 -389.355447502 -389.355447502 Force two-norm initial, final = 0.211234 4.51514e-11 Force max component initial, final = 0.198042 3.79558e-11 Final line search alpha, max atom move = 1 3.79558e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51896 | 0.51896 | 0.51896 | 0.0 | 83.86 Neigh | 0.010027 | 0.010027 | 0.010027 | 0.0 | 1.62 Comm | 0.020861 | 0.020861 | 0.020861 | 0.0 | 3.37 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.15 Other | | 0.06793 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 32 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 : 916294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916294 -389.34957 -389.34957 84.375907 -6.2126493 43.688744 215.65163 -389.34957 0 916300 -389.34971 -389.34971 -52.914859 -78.51421 -72.82025 -7.410117 -389.34971 0 916400 -389.34986 -389.34986 -5.1123191 -7.9558341 -8.4258785 1.0447553 -389.34986 0 916500 -389.34986 -389.34986 0.51014068 0.43090439 0.75540164 0.34411601 -389.34986 0 916600 -389.34986 -389.34986 0.61258265 0.16508702 1.0652166 0.6074443 -389.34986 0 916700 -389.34986 -389.34986 0.11841441 -0.022723024 0.35538545 0.022580798 -389.34986 0 916800 -389.34986 -389.34986 -0.0037552469 -0.0018972564 -0.00067729848 -0.0086911858 -389.34986 0 916900 -389.34986 -389.34986 0.00082235517 -0.0024706401 0.00060772774 0.0043299779 -389.34986 0 917000 -389.34986 -389.34986 -1.8853358e-05 -1.8642116e-05 -1.9501887e-05 -1.8416072e-05 -389.34986 0 917100 -389.34986 -389.34986 -5.4804142e-08 -5.7165296e-08 -7.4430044e-08 -3.2817084e-08 -389.34986 0 917142 -389.34986 -389.34986 1.1357386e-09 -6.4933832e-09 3.0737158e-08 -2.0836559e-08 -389.34986 0 Loop time of 0.546267 on 1 procs for 848 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349573554 -389.349863372 -389.349863372 Force two-norm initial, final = 0.262417 4.94666e-11 Force max component initial, final = 0.255866 3.64767e-11 Final line search alpha, max atom move = 1 3.64767e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45163 | 0.45163 | 0.45163 | 0.0 | 82.68 Neigh | 0.01722 | 0.01722 | 0.01722 | 0.0 | 3.15 Comm | 0.018518 | 0.018518 | 0.018518 | 0.0 | 3.39 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.14 Other | | 0.05799 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917142 -389.35234 -389.35234 113.43511 41.236989 50.019587 249.04876 -389.35234 0 917200 -389.35272 -389.35272 -9.0059213 -9.6003738 -10.090434 -7.3269557 -389.35272 0 917300 -389.35275 -389.35275 0.068385385 0.93623508 -0.56617633 -0.16490259 -389.35275 0 917400 -389.35275 -389.35275 -0.01243737 0.0045497368 -0.039067612 -0.0027942353 -389.35275 0 917500 -389.35275 -389.35275 -0.24635934 -0.1968196 -0.28136836 -0.26089005 -389.35275 0 917600 -389.35275 -389.35275 0.00027067716 -0.00033934691 0.0044663403 -0.003314962 -389.35275 0 917700 -389.35275 -389.35275 -1.1600689e-05 -1.2886682e-05 -1.2482244e-05 -9.4331403e-06 -389.35275 0 917774 -389.35275 -389.35275 -7.4035576e-07 3.5469627e-06 -3.3816361e-06 -2.3863939e-06 -389.35275 0 Loop time of 0.420178 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3523424 -389.352748823 -389.352748823 Force two-norm initial, final = 0.306784 6.57687e-09 Force max component initial, final = 0.295534 4.20997e-09 Final line search alpha, max atom move = 1 4.20997e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34193 | 0.34193 | 0.34193 | 0.0 | 81.38 Neigh | 0.01931 | 0.01931 | 0.01931 | 0.0 | 4.60 Comm | 0.014454 | 0.014454 | 0.014454 | 0.0 | 3.44 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.14 Other | | 0.0438 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917774 -389.36225 -389.36225 160.75542 131.78374 51.428421 299.05409 -389.36225 0 917800 -389.36273 -389.36273 8.5459764 7.8769525 9.1969818 8.5639949 -389.36273 0 917900 -389.36288 -389.36288 -0.99583713 0.32130449 -2.8683278 -0.44048805 -389.36288 0 918000 -389.36288 -389.36288 -0.051930593 -0.03675682 -0.15069687 0.031661911 -389.36288 0 918072 -389.36288 -389.36288 -0.013913485 0.0020541359 -0.041591858 -0.0022027325 -389.36288 0 Loop time of 0.228571 on 1 procs for 298 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362247441 -389.362883788 -389.362883788 Force two-norm initial, final = 0.394319 6.04934e-05 Force max component initial, final = 0.354945 4.93872e-05 Final line search alpha, max atom move = 1 4.93872e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16565 | 0.16565 | 0.16565 | 0.0 | 72.47 Neigh | 0.032465 | 0.032465 | 0.032465 | 0.0 | 14.20 Comm | 0.0088024 | 0.0088024 | 0.0088024 | 0.0 | 3.85 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.12 Other | | 0.02133 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918072 -389.37717 -389.37717 176.46608 180.35875 48.782826 300.25667 -389.37717 0 918100 -389.37775 -389.37775 -18.308014 -15.324474 -9.5715576 -30.02801 -389.37775 0 918200 -389.37789 -389.37789 -6.3575102 -6.3325645 -7.9764805 -4.7634856 -389.37789 0 918300 -389.3779 -389.3779 -1.3233186 -3.0079073 -1.6391242 0.67707557 -389.3779 0 918400 -389.37791 -389.37791 -1.5874961 -2.7192735 -1.3057734 -0.73744139 -389.37791 0 918500 -389.37791 -389.37791 0.23424702 -0.3529424 0.61284802 0.44283543 -389.37791 0 918600 -389.37791 -389.37791 0.32941536 0.43760565 0.43542533 0.11521511 -389.37791 0 918700 -389.37791 -389.37791 0.30282041 0.43153969 0.32257695 0.15434459 -389.37791 0 918800 -389.37791 -389.37791 0.00024744208 0.0010868067 0.00065704481 -0.0010015252 -389.37791 0 918900 -389.37791 -389.37791 4.2443029e-06 2.9070032e-06 1.164746e-05 -1.8215547e-06 -389.37791 0 919000 -389.37791 -389.37791 9.9468982e-09 4.8949135e-08 -5.9270457e-08 4.0162017e-08 -389.37791 0 919100 -389.37791 -389.37791 -3.5676952e-08 2.6195379e-08 -1.4404466e-07 1.0818421e-08 -389.37791 0 919134 -389.37791 -389.37791 -1.3067519e-09 -2.9656455e-09 -1.2809778e-09 3.263676e-10 -389.37791 0 Loop time of 0.712099 on 1 procs for 1062 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377171665 -389.377909107 -389.377909107 Force two-norm initial, final = 0.421759 4.24564e-12 Force max component initial, final = 0.356475 3.52165e-12 Final line search alpha, max atom move = 1 3.52165e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58415 | 0.58415 | 0.58415 | 0.0 | 82.03 Neigh | 0.025621 | 0.025621 | 0.025621 | 0.0 | 3.60 Comm | 0.024443 | 0.024443 | 0.024443 | 0.0 | 3.43 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.03 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.15 Other | | 0.07664 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919134 -389.39328 -389.39328 124.29675 123.31802 43.086486 206.48575 -389.39328 0 919200 -389.39365 -389.39365 0.040356344 0.47030961 -0.67988621 0.33064563 -389.39365 0 919300 -389.39366 -389.39366 0.86889054 -0.046750488 1.6786546 0.9747675 -389.39366 0 919400 -389.39367 -389.39367 0.79480385 1.7563284 0.92008041 -0.29199725 -389.39367 0 919500 -389.39367 -389.39367 -0.086576695 -0.070561493 0.75299083 -0.94215943 -389.39367 0 919600 -389.39367 -389.39367 -0.0063151024 -0.025218837 0.021653345 -0.015379816 -389.39367 0 919700 -389.39367 -389.39367 -3.0282251e-06 0.00025407399 9.2528526e-05 -0.00035568719 -389.39367 0 919800 -389.39367 -389.39367 7.6181118e-07 7.5998714e-07 6.1588076e-08 1.4638583e-06 -389.39367 0 919900 -389.39367 -389.39367 -2.2820544e-07 -1.8155909e-07 -2.789439e-07 -2.2411333e-07 -389.39367 0 919930 -389.39367 -389.39367 -1.4024415e-08 -1.7623911e-08 -7.3573986e-09 -1.7091935e-08 -389.39367 0 Loop time of 0.499916 on 1 procs for 796 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393281944 -389.393665666 -389.393665666 Force two-norm initial, final = 0.291755 4.23611e-11 Force max component initial, final = 0.245226 2.0934e-11 Final line search alpha, max atom move = 1 2.0934e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41829 | 0.41829 | 0.41829 | 0.0 | 83.67 Neigh | 0.010049 | 0.010049 | 0.010049 | 0.0 | 2.01 Comm | 0.017118 | 0.017118 | 0.017118 | 0.0 | 3.42 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.13 Other | | 0.05365 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 919930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919930 -389.40389 -389.40389 42.501476 32.801569 28.195574 66.507284 -389.40389 0 920000 -389.40392 -389.40392 0.052722221 0.066455623 0.37944651 -0.28773547 -389.40392 0 920100 -389.40392 -389.40392 -0.06917664 -0.05774933 -0.08409309 -0.0656875 -389.40392 0 920200 -389.40392 -389.40392 -0.00073215044 -0.001458006 7.8254971e-05 -0.00081670032 -389.40392 0 920300 -389.40392 -389.40392 9.5067263e-06 -1.4305878e-05 2.9828844e-05 1.2997212e-05 -389.40392 0 920400 -389.40392 -389.40392 -3.6927354e-08 -1.2251764e-07 9.1818689e-08 -8.0083112e-08 -389.40392 0 920461 -389.40392 -389.40392 -5.8543704e-09 -8.6272636e-09 -1.7554696e-09 -7.1803779e-09 -389.40392 0 Loop time of 0.349094 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403888467 -389.403923778 -389.403923778 Force two-norm initial, final = 0.0946547 1.36303e-11 Force max component initial, final = 0.0790033 1.0249e-11 Final line search alpha, max atom move = 1 1.0249e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29215 | 0.29215 | 0.29215 | 0.0 | 83.69 Neigh | 0.0063992 | 0.0063992 | 0.0063992 | 0.0 | 1.83 Comm | 0.011824 | 0.011824 | 0.011824 | 0.0 | 3.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.16 Other | | 0.03809 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 920461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920461 -389.40281 -389.40281 -19.033592 -53.744324 25.162973 -28.519425 -389.40281 0 920500 -389.40282 -389.40282 0.95635109 2.7368489 -0.48749158 0.61969596 -389.40282 0 920600 -389.40282 -389.40282 0.15132064 0.25366094 0.046377303 0.15392369 -389.40282 0 920700 -389.40282 -389.40282 0.036751099 0.010231595 0.05936243 0.040659272 -389.40282 0 920800 -389.40282 -389.40282 0.032957579 0.0044256571 0.067418143 0.027028936 -389.40282 0 920900 -389.40282 -389.40282 0.00065276895 0.00051461344 0.00070579932 0.00073789409 -389.40282 0 921000 -389.40282 -389.40282 5.8138163e-08 9.2794658e-07 5.2175422e-07 -1.2752863e-06 -389.40282 0 921100 -389.40282 -389.40282 -8.0395983e-09 -5.5526362e-09 -5.8594941e-09 -1.2706665e-08 -389.40282 0 921133 -389.40282 -389.40282 1.0412957e-09 -8.632912e-10 8.6736101e-10 3.1198174e-09 -389.40282 0 Loop time of 0.411197 on 1 procs for 672 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402808485 -389.402820194 -389.402820194 Force two-norm initial, final = 0.0784355 8.84126e-12 Force max component initial, final = 0.063847 3.70628e-12 Final line search alpha, max atom move = 1 3.70628e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34969 | 0.34969 | 0.34969 | 0.0 | 85.04 Neigh | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.28 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 3.37 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.15 Other | | 0.04573 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921133 -389.38587 -389.38587 -58.355119 -97.829379 20.990813 -98.226791 -389.38587 0 921200 -389.38594 -389.38594 -2.730218 -1.3658572 -3.6152067 -3.20959 -389.38594 0 921300 -389.38595 -389.38595 -1.3451504 -0.98924761 -1.7011627 -1.3450408 -389.38595 0 921400 -389.38595 -389.38595 -1.2567511 -0.85671884 -2.1337095 -0.77982486 -389.38595 0 921500 -389.38595 -389.38595 -0.17072253 1.6146346 -2.4702829 0.34348071 -389.38595 0 921600 -389.38595 -389.38595 -0.008742328 -0.11409632 0.0017403059 0.086129026 -389.38595 0 921700 -389.38595 -389.38595 -2.1100984e-05 7.5590645e-05 3.0737516e-05 -0.00016963111 -389.38595 0 921714 -389.38595 -389.38595 -0.00024434534 -0.00026582953 -5.6242193e-06 -0.00046158226 -389.38595 0 Loop time of 0.362479 on 1 procs for 581 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385874889 -389.385949417 -389.385949417 Force two-norm initial, final = 0.166967 6.73382e-07 Force max component initial, final = 0.116687 5.48343e-07 Final line search alpha, max atom move = 1 5.48343e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30631 | 0.30631 | 0.30631 | 0.0 | 84.51 Neigh | 0.0035596 | 0.0035596 | 0.0035596 | 0.0 | 0.98 Comm | 0.012264 | 0.012264 | 0.012264 | 0.0 | 3.38 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.14 Other | | 0.03973 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921714 -389.34971 -389.34971 -60.279108 -110.78174 5.3978824 -75.453472 -389.34971 0 921800 -389.34983 -389.34983 0.77334938 0.96899262 -0.0089272284 1.3599827 -389.34983 0 921900 -389.34983 -389.34983 0.385963 0.12487109 1.2390398 -0.20602193 -389.34983 0 922000 -389.34983 -389.34983 0.46263568 0.066427107 0.43839644 0.88308348 -389.34983 0 922100 -389.34983 -389.34983 0.65697014 0.53167676 0.76687982 0.67235386 -389.34983 0 922200 -389.34983 -389.34983 -0.0043600258 -0.0045822578 -0.0022888121 -0.0062090075 -389.34983 0 922300 -389.34983 -389.34983 -9.8159053e-05 -0.00020183121 -9.1508676e-05 -1.137269e-06 -389.34983 0 922400 -389.34983 -389.34983 3.9646756e-07 -2.1852391e-06 -7.0173459e-07 4.0763764e-06 -389.34983 0 922480 -389.34983 -389.34983 1.2914335e-08 1.5871736e-08 2.4778077e-08 -1.9068095e-09 -389.34983 0 Loop time of 0.47379 on 1 procs for 766 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349714227 -389.349831191 -389.349831191 Force two-norm initial, final = 0.16376 3.87973e-11 Force max component initial, final = 0.131588 2.94266e-11 Final line search alpha, max atom move = 1 2.94266e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40314 | 0.40314 | 0.40314 | 0.0 | 85.09 Neigh | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.25 Comm | 0.01603 | 0.01603 | 0.01603 | 0.0 | 3.38 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.14 Other | | 0.05262 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922480 -389.28838 -389.28838 -10.19142 -112.35112 -1.1202613 82.897118 -389.28838 0 922500 -389.28919 -389.28919 -4.1344954 -3.8449563 -3.50621 -5.05232 -389.28919 0 922600 -389.2892 -389.2892 0.043209568 0.10691097 0.026816342 -0.0040986086 -389.2892 0 922700 -389.2892 -389.2892 0.12188471 0.18225599 0.038170646 0.14522749 -389.2892 0 922800 -389.2892 -389.2892 0.023342754 0.04780956 0.014208018 0.0080106851 -389.2892 0 922900 -389.2892 -389.2892 0.002740793 0.00074588513 0.0031942301 0.0042822639 -389.2892 0 923000 -389.2892 -389.2892 -1.9620596e-09 -2.6766876e-08 -4.5033375e-08 6.5914073e-08 -389.2892 0 923100 -389.2892 -389.2892 -1.8648333e-09 -6.2587751e-09 5.4578612e-09 -4.793586e-09 -389.2892 0 923200 -389.2892 -389.2892 2.4175177e-09 2.0550435e-09 5.7766464e-09 -5.7913688e-10 -389.2892 0 923228 -389.2892 -389.2892 -3.6695855e-10 -1.0091181e-09 -5.5437765e-10 4.6262012e-10 -389.2892 0 Loop time of 0.459416 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288379675 -389.289202746 -389.289202746 Force two-norm initial, final = 0.198711 1.73839e-12 Force max component initial, final = 0.133441 1.19881e-12 Final line search alpha, max atom move = 1 1.19881e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38846 | 0.38846 | 0.38846 | 0.0 | 84.56 Neigh | 0.005239 | 0.005239 | 0.005239 | 0.0 | 1.14 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 3.35 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.15 Other | | 0.0495 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 923228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923228 -389.2018 -389.2018 89.650345 -38.732662 13.333514 294.35018 -389.2018 0 923300 -389.20434 -389.20434 -2.4658391 -3.1640786 -6.1626905 1.9292518 -389.20434 0 923400 -389.20435 -389.20435 0.098785095 -0.60571979 0.57099918 0.33107589 -389.20435 0 923500 -389.20435 -389.20435 0.0062116228 0.10472302 -0.085556381 -0.00053176771 -389.20435 0 923600 -389.20435 -389.20435 -0.055700814 -0.036140446 -0.076078431 -0.054883566 -389.20435 0 923700 -389.20435 -389.20435 -2.3498543e-05 2.756244e-06 -7.0012622e-05 -3.2392517e-06 -389.20435 0 923800 -389.20435 -389.20435 -6.2128681e-09 3.4835864e-08 -5.3045962e-08 -4.2850576e-10 -389.20435 0 923900 -389.20435 -389.20435 1.4140615e-08 1.5782575e-08 1.3415614e-08 1.3223654e-08 -389.20435 0 923908 -389.20435 -389.20435 -5.3023662e-09 3.21963e-09 -1.4638169e-08 -4.4885597e-09 -389.20435 0 Loop time of 0.459212 on 1 procs for 680 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201804261 -389.20435362 -389.20435362 Force two-norm initial, final = 0.398452 2.01882e-11 Force max component initial, final = 0.349606 1.73872e-11 Final line search alpha, max atom move = 1 1.73872e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37029 | 0.37029 | 0.37029 | 0.0 | 80.64 Neigh | 0.023272 | 0.023272 | 0.023272 | 0.0 | 5.07 Comm | 0.01613 | 0.01613 | 0.01613 | 0.0 | 3.51 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.13 Other | | 0.04876 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923908 -389.09722 -389.09722 224.08199 116.97963 50.645158 504.62119 -389.09722 0 924000 -389.1022 -389.1022 7.2063218 10.364119 -3.177753 14.432599 -389.1022 0 924100 -389.10221 -389.10221 3.6185694 4.5033318 0.53609024 5.816286 -389.10221 0 924200 -389.10222 -389.10222 4.2047942 8.3738216 2.1226883 2.1178729 -389.10222 0 924300 -389.10224 -389.10224 3.8927261 4.2587433 6.8111299 0.60830506 -389.10224 0 924400 -389.10225 -389.10225 -0.0011241386 -0.049372758 -0.087030677 0.13303102 -389.10225 0 924500 -389.10225 -389.10225 -0.00016718614 -0.00012756378 -0.00052996886 0.00015597421 -389.10225 0 924600 -389.10225 -389.10225 7.0279522e-09 2.6535471e-06 -4.1056203e-07 -2.2219013e-06 -389.10225 0 924700 -389.10225 -389.10225 7.6069235e-10 1.3147298e-08 -1.4899304e-08 4.0340835e-09 -389.10225 0 924800 -389.10225 -389.10225 -5.3696686e-09 -8.3430792e-10 -1.4274652e-08 -1.0000455e-09 -389.10225 0 924900 -389.10225 -389.10225 1.5295059e-09 2.8842222e-09 -1.4016682e-09 3.1059637e-09 -389.10225 0 925000 -389.10225 -389.10225 -8.6591275e-09 -5.0169271e-09 -1.0232838e-08 -1.0727617e-08 -389.10225 0 925016 -389.10225 -389.10225 -4.38895e-10 -3.1637457e-09 6.2520068e-10 1.22186e-09 -389.10225 0 Loop time of 0.728897 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097216298 -389.102245727 -389.102245727 Force two-norm initial, final = 0.669145 5.65263e-12 Force max component initial, final = 0.599449 3.76024e-12 Final line search alpha, max atom move = 1 3.76024e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59319 | 0.59319 | 0.59319 | 0.0 | 81.38 Neigh | 0.031895 | 0.031895 | 0.031895 | 0.0 | 4.38 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 3.51 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.13 Other | | 0.07708 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925016 -388.98428 -388.98428 343.0166 258.81379 91.203785 679.03223 -388.98428 0 925100 -388.99197 -388.99197 -11.367589 -12.225959 -6.7233106 -15.153499 -388.99197 0 925200 -388.99199 -388.99199 0.090761526 0.423722 -1.6328858 1.4814483 -388.99199 0 925300 -388.99199 -388.99199 0.10232971 0.52084153 0.19039012 -0.40424253 -388.99199 0 925400 -388.99199 -388.99199 -0.66966269 -0.41591691 -0.85883859 -0.73423256 -388.99199 0 925500 -388.99199 -388.99199 -0.18183966 -0.23901739 -0.091171444 -0.21533014 -388.99199 0 925600 -388.99199 -388.99199 -0.022706824 -0.019678279 -0.042287643 -0.00615455 -388.99199 0 925700 -388.99199 -388.99199 -0.0021802066 -0.0032401773 0.00046539355 -0.0037658362 -388.99199 0 925800 -388.99199 -388.99199 2.2499699e-05 2.48532e-05 2.4629451e-05 1.8016446e-05 -388.99199 0 925900 -388.99199 -388.99199 -8.321221e-09 -7.2570504e-09 -1.0419848e-08 -7.2867646e-09 -388.99199 0 925977 -388.99199 -388.99199 -1.5889123e-08 -3.6685198e-09 -2.2477816e-08 -2.1521032e-08 -388.99199 0 Loop time of 0.619873 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984275822 -388.991991028 -388.991991028 Force two-norm initial, final = 0.923278 3.75435e-11 Force max component initial, final = 0.806932 2.67244e-11 Final line search alpha, max atom move = 1 2.67244e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50467 | 0.50467 | 0.50467 | 0.0 | 81.42 Neigh | 0.02627 | 0.02627 | 0.02627 | 0.0 | 4.24 Comm | 0.021874 | 0.021874 | 0.021874 | 0.0 | 3.53 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.03 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.14 Other | | 0.066 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925977 -388.87189 -388.87189 399.19062 311.16456 118.81227 767.59504 -388.87189 0 926000 -388.88049 -388.88049 -89.775766 -17.306012 -196.66067 -55.360621 -388.88049 0 926100 -388.88129 -388.88129 -8.0056105 -6.9437992 -8.6129665 -8.4600659 -388.88129 0 926200 -388.8813 -388.8813 -0.097100463 -0.26406757 -0.00042976883 -0.026804048 -388.8813 0 926300 -388.8813 -388.8813 0.0045106557 -0.00094076186 0.025423768 -0.010951039 -388.8813 0 926400 -388.8813 -388.8813 0.0038734649 0.014570345 -0.035238109 0.032288159 -388.8813 0 926500 -388.8813 -388.8813 0.00015080626 0.00014809784 0.00015631698 0.00014800395 -388.8813 0 926600 -388.8813 -388.8813 3.1466922e-08 2.1755445e-07 -4.5276012e-07 3.2960643e-07 -388.8813 0 926700 -388.8813 -388.8813 1.3060619e-08 6.0933568e-09 1.5111747e-08 1.7976753e-08 -388.8813 0 926800 -388.8813 -388.8813 -1.7463876e-09 -2.2704025e-09 -2.5162956e-09 -4.5246479e-10 -388.8813 0 926858 -388.8813 -388.8813 1.4752271e-09 1.2412762e-09 1.1768342e-09 2.0075709e-09 -388.8813 0 Loop time of 0.529007 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.871894456 -388.881296639 -388.881296639 Force two-norm initial, final = 1.04862 5.48794e-12 Force max component initial, final = 0.912694 2.3872e-12 Final line search alpha, max atom move = 1 2.3872e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43371 | 0.43371 | 0.43371 | 0.0 | 81.99 Neigh | 0.020641 | 0.020641 | 0.020641 | 0.0 | 3.90 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 3.50 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.14 Other | | 0.05525 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926858 -388.76542 -388.76542 427.10546 333.33851 137.2797 810.69817 -388.76542 0 926900 -388.77583 -388.77583 -13.640568 15.647456 -32.934384 -23.634776 -388.77583 0 927000 -388.77599 -388.77599 -13.124414 -1.9731945 -13.314751 -24.085297 -388.77599 0 927100 -388.77604 -388.77604 -7.8571439 -3.3366606 -19.072146 -1.1626253 -388.77604 0 927200 -388.77609 -388.77609 -5.0329665 -11.069089 -6.3916845 2.3618737 -388.77609 0 927300 -388.77621 -388.77621 -2.0449243 -5.6191263 -1.7114266 1.19578 -388.77621 0 927400 -388.77621 -388.77621 -1.7600566 -3.7807968 -1.9521683 0.45279537 -388.77621 0 927500 -388.77622 -388.77622 -1.8724715 -4.1474766 -0.36434598 -1.105592 -388.77622 0 927600 -388.77622 -388.77622 -0.087567079 -0.98699145 -1.0581188 1.782409 -388.77622 0 927700 -388.77622 -388.77622 0.00075653085 -0.0013893468 0.0023284762 0.0013304632 -388.77622 0 927773 -388.77622 -388.77622 0.00023722763 -0.00025308294 0.00047412011 0.00049064572 -388.77622 0 Loop time of 0.731894 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.765419663 -388.77622058 -388.77622058 Force two-norm initial, final = 1.10753 8.89176e-07 Force max component initial, final = 0.964589 5.83802e-07 Final line search alpha, max atom move = 1 5.83802e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52207 | 0.52207 | 0.52207 | 0.0 | 71.33 Neigh | 0.11203 | 0.11203 | 0.11203 | 0.0 | 15.31 Comm | 0.028702 | 0.028702 | 0.028702 | 0.0 | 3.92 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.03 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.12 Other | | 0.068 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 329 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927773 -388.67076 -388.67076 430.23854 333.71709 157.5871 799.41144 -388.67076 0 927800 -388.68139 -388.68139 125.58135 90.744221 66.642671 219.35714 -388.68139 0 927900 -388.68257 -388.68257 3.3308313 3.1907467 -1.6679474 8.4696946 -388.68257 0 928000 -388.68258 -388.68258 2.523909 5.9654628 0.40430601 1.2019582 -388.68258 0 928100 -388.68259 -388.68259 1.4107359 3.60995 -0.45437404 1.0766318 -388.68259 0 928200 -388.68259 -388.68259 1.242517 0.074443962 1.6299097 2.0231973 -388.68259 0 928300 -388.68259 -388.68259 0.75734684 -0.43229271 1.7327166 0.97161659 -388.68259 0 928400 -388.68259 -388.68259 0.400124 0.58343434 -0.19212059 0.80905824 -388.68259 0 928500 -388.68259 -388.68259 -0.2097847 -0.35031971 -0.15921518 -0.11981921 -388.68259 0 928600 -388.68259 -388.68259 -0.0094554402 -0.011519504 -0.0076882334 -0.0091585834 -388.68259 0 928700 -388.68259 -388.68259 -1.3977536e-05 -2.6993995e-06 -2.3264819e-05 -1.5968391e-05 -388.68259 0 928800 -388.68259 -388.68259 -4.1072601e-08 -1.208453e-07 -5.673689e-08 5.4364389e-08 -388.68259 0 928900 -388.68259 -388.68259 2.976766e-08 4.4854237e-08 1.1127475e-08 3.3321267e-08 -388.68259 0 929000 -388.68259 -388.68259 2.5413806e-09 7.1526839e-09 -3.5882026e-09 4.0596604e-09 -388.68259 0 929081 -388.68259 -388.68259 3.4635139e-10 4.4877712e-10 6.9975796e-10 -1.0948091e-10 -388.68259 0 Loop time of 0.844831 on 1 procs for 1308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670764971 -388.682592919 -388.682592919 Force two-norm initial, final = 1.09562 1.77686e-12 Force max component initial, final = 0.951905 8.33975e-13 Final line search alpha, max atom move = 1 8.33975e-13 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69342 | 0.69342 | 0.69342 | 0.0 | 82.08 Neigh | 0.031149 | 0.031149 | 0.031149 | 0.0 | 3.69 Comm | 0.029279 | 0.029279 | 0.029279 | 0.0 | 3.47 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.14 Other | | 0.08959 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929081 -388.678 -388.678 18.17813 -0.90263139 12.024415 43.412605 -388.678 0 929100 -388.67803 -388.67803 4.4046409 8.214007 5.131887 -0.13197121 -388.67803 0 929200 -388.67804 -388.67804 0.014053304 -0.21139534 -0.083003636 0.33655889 -388.67804 0 929300 -388.67804 -388.67804 -0.00029341781 -0.0028458293 0.0033548079 -0.001389232 -388.67804 0 929400 -388.67804 -388.67804 -1.8436517e-05 -1.3631631e-05 -2.2423248e-05 -1.9254673e-05 -388.67804 0 929500 -388.67804 -388.67804 3.9394955e-08 5.6413785e-08 4.1361919e-08 2.040916e-08 -388.67804 0 929600 -388.67804 -388.67804 2.0151703e-08 1.5197298e-08 3.9457923e-08 5.799889e-09 -388.67804 0 929629 -388.67804 -388.67804 -2.3964655e-09 -2.1032207e-09 -1.0415614e-08 5.329438e-09 -388.67804 0 Loop time of 0.342768 on 1 procs for 548 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678002116 -388.67803713 -388.67803713 Force two-norm initial, final = 0.055482 1.60712e-11 Force max component initial, final = 0.0517417 1.24144e-11 Final line search alpha, max atom move = 1 1.24144e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28579 | 0.28579 | 0.28579 | 0.0 | 83.38 Neigh | 0.0075843 | 0.0075843 | 0.0075843 | 0.0 | 2.21 Comm | 0.011751 | 0.011751 | 0.011751 | 0.0 | 3.43 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.04 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.14 Other | | 0.03702 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929629 -388.59117 -388.59117 454.66111 383.79149 195.29073 784.90111 -388.59117 0 929700 -388.60632 -388.60632 5.5614358 6.435255 -1.5799329 11.828985 -388.60632 0 929800 -388.60694 -388.60694 2.8735323 6.8093878 -1.0780721 2.8892812 -388.60694 0 929900 -388.60707 -388.60707 0.92951697 3.3436718 0.59682486 -1.1519457 -388.60707 0 930000 -388.6071 -388.6071 0.12152217 2.0148318 -0.54633478 -1.1039305 -388.6071 0 930100 -388.6071 -388.6071 -0.0037057729 -0.01812172 -0.0014923124 0.008496714 -388.6071 0 930200 -388.6071 -388.6071 -0.0067110341 0.00066987845 -0.0096920167 -0.011110964 -388.6071 0 930300 -388.6071 -388.6071 1.4631531e-06 5.6797781e-07 -9.0682416e-07 4.7283057e-06 -388.6071 0 930400 -388.6071 -388.6071 5.2533414e-06 4.6029018e-06 6.2123554e-06 4.944767e-06 -388.6071 0 930500 -388.6071 -388.6071 1.084374e-08 1.3772302e-08 1.5968187e-09 1.71621e-08 -388.6071 0 930568 -388.6071 -388.6071 -4.4212524e-09 -3.7941782e-09 5.1377962e-09 -1.4607375e-08 -388.6071 0 Loop time of 0.638046 on 1 procs for 939 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.591174272 -388.607104193 -388.607104193 Force two-norm initial, final = 1.1077 1.91988e-11 Force max component initial, final = 0.935538 1.74076e-11 Final line search alpha, max atom move = 1 1.74076e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47858 | 0.47858 | 0.47858 | 0.0 | 75.01 Neigh | 0.073857 | 0.073857 | 0.073857 | 0.0 | 11.58 Comm | 0.024099 | 0.024099 | 0.024099 | 0.0 | 3.78 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.14 Other | | 0.06048 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 222 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930568 -388.55486 -388.55486 429.76431 427.9736 185.80622 675.51311 -388.55486 0 930600 -388.5697 -388.5697 87.73253 145.27201 23.088287 94.837299 -388.5697 0 930700 -388.57576 -388.57576 23.279616 47.46119 27.1428 -4.7651418 -388.57576 0 930800 -388.57605 -388.57605 20.142229 26.325831 1.0008088 33.100048 -388.57605 0 930900 -388.5763 -388.5763 17.099968 -5.3388634 25.070555 31.568214 -388.5763 0 931000 -388.57656 -388.57656 9.3898104 15.55751 5.6816419 6.9302789 -388.57656 0 931100 -388.57656 -388.57656 -0.48452458 -0.31755121 -0.91495217 -0.22107035 -388.57656 0 931200 -388.57656 -388.57656 -0.36501263 -0.7959821 -0.56793963 0.26888384 -388.57656 0 931300 -388.57656 -388.57656 0.23561264 0.12539261 0.26411195 0.31733337 -388.57656 0 931400 -388.57656 -388.57656 0.0010755299 -0.014048695 0.023415026 -0.0061397414 -388.57656 0 931500 -388.57656 -388.57656 1.6687244e-05 -2.046029e-05 0.00029263868 -0.00022211666 -388.57656 0 931600 -388.57656 -388.57656 4.9475368e-06 5.4042238e-06 4.4206997e-06 5.017687e-06 -388.57656 0 931628 -388.57656 -388.57656 8.7363056e-08 -1.0562273e-07 2.1472475e-07 1.5298714e-07 -388.57656 0 Loop time of 0.76925 on 1 procs for 1060 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.554860985 -388.57656267 -388.57656267 Force two-norm initial, final = 1.00806 2.88763e-09 Force max component initial, final = 0.806292 6.88015e-10 Final line search alpha, max atom move = 1 6.88015e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57204 | 0.57204 | 0.57204 | 0.0 | 74.36 Neigh | 0.094962 | 0.094962 | 0.094962 | 0.0 | 12.34 Comm | 0.029126 | 0.029126 | 0.029126 | 0.0 | 3.79 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.12 Other | | 0.07198 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 277 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931628 -388.56932 -388.56932 443.28199 499.49119 152.60722 677.74755 -388.56932 0 931700 -388.58461 -388.58461 7.0392176 -18.509378 27.612752 12.014278 -388.58461 0 931800 -388.58486 -388.58486 -8.2933465 -5.7266694 -7.3676917 -11.785678 -388.58486 0 931900 -388.58488 -388.58488 2.0765365 -0.016846674 2.9137913 3.332665 -388.58488 0 932000 -388.58488 -388.58488 -1.6779899 -1.351513 -2.182111 -1.5003458 -388.58488 0 932100 -388.58488 -388.58488 -0.31974131 0.53716001 -0.9940307 -0.50235326 -388.58488 0 932200 -388.58488 -388.58488 0.36708914 0.34732283 0.046257014 0.70768759 -388.58488 0 932300 -388.58488 -388.58488 -0.039013155 -0.20033422 0.096859352 -0.013564596 -388.58488 0 932400 -388.58488 -388.58488 0.17583757 0.27297354 0.12246607 0.13207311 -388.58488 0 932500 -388.58488 -388.58488 2.315565e-05 0.00010826077 4.0292895e-05 -7.9086712e-05 -388.58488 0 932600 -388.58488 -388.58488 2.8002093e-08 2.4761448e-06 -3.236667e-06 8.445285e-07 -388.58488 0 932613 -388.58488 -388.58488 2.9374678e-08 -4.0238931e-07 4.6693268e-08 4.4382007e-07 -388.58488 0 Loop time of 0.64427 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.569317737 -388.584879408 -388.584879408 Force two-norm initial, final = 1.04317 8.48649e-10 Force max component initial, final = 0.810732 5.30957e-10 Final line search alpha, max atom move = 1 5.30957e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52639 | 0.52639 | 0.52639 | 0.0 | 81.70 Neigh | 0.027769 | 0.027769 | 0.027769 | 0.0 | 4.31 Comm | 0.022096 | 0.022096 | 0.022096 | 0.0 | 3.43 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.13 Other | | 0.06699 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932613 -388.60184 -388.60184 346.7458 412.91717 93.746936 533.57328 -388.60184 0 932700 -388.60737 -388.60737 26.099133 22.532581 -0.33944439 56.104262 -388.60737 0 932800 -388.60779 -388.60779 -0.48636773 -0.95443911 1.4520669 -1.956731 -388.60779 0 932900 -388.6078 -388.6078 -1.3376614 -3.0821019 -0.63952029 -0.29136205 -388.6078 0 933000 -388.6078 -388.6078 -0.26613205 0.066662699 0.34660513 -1.211664 -388.6078 0 933100 -388.6078 -388.6078 -0.10154666 0.0341988 -0.095519988 -0.24331879 -388.6078 0 933200 -388.6078 -388.6078 -0.0027732155 -0.002848045 -0.0039457296 -0.001525872 -388.6078 0 933300 -388.6078 -388.6078 -9.4528231e-05 -0.0001270043 -0.00017220572 1.5625335e-05 -388.6078 0 933400 -388.6078 -388.6078 8.4884332e-06 2.8295396e-06 1.2979627e-05 9.6561332e-06 -388.6078 0 933500 -388.6078 -388.6078 -1.0666747e-10 2.5704732e-10 -1.3899988e-09 8.1294905e-10 -388.6078 0 933517 -388.6078 -388.6078 2.6943305e-10 9.7640694e-10 5.6666519e-10 -7.3477298e-10 -388.6078 0 Loop time of 0.661855 on 1 procs for 904 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.601840751 -388.607799221 -388.607799221 Force two-norm initial, final = 0.827982 1.90279e-12 Force max component initial, final = 0.639341 1.17069e-12 Final line search alpha, max atom move = 1 1.17069e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48917 | 0.48917 | 0.48917 | 0.0 | 73.91 Neigh | 0.081798 | 0.081798 | 0.081798 | 0.0 | 12.36 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 3.83 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.13 Other | | 0.06452 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 239 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933517 -388.62785 -388.62785 210.93448 262.89642 54.783495 315.12351 -388.62785 0 933600 -388.62948 -388.62948 1.9219532 3.3149409 -1.3253252 3.776244 -388.62948 0 933700 -388.6295 -388.6295 2.2540854 -1.4372965 4.1174466 4.0821061 -388.6295 0 933800 -388.62951 -388.62951 2.4275405 1.5108654 5.6790904 0.092665758 -388.62951 0 933900 -388.62952 -388.62952 2.3100543 0.49438735 3.2475777 3.1881978 -388.62952 0 934000 -388.62952 -388.62952 0.61016058 0.075744418 1.6929394 0.061797877 -388.62952 0 934100 -388.62952 -388.62952 0.33667638 0.10482657 0.68775778 0.2174448 -388.62952 0 934200 -388.62952 -388.62952 0.39983916 0.0068502612 0.51327583 0.67939138 -388.62952 0 934300 -388.62952 -388.62952 -7.8267038e-05 -2.7413642e-05 5.883119e-05 -0.00026621866 -388.62952 0 934400 -388.62952 -388.62952 0.00013791929 0.00016947091 0.00012543426 0.0001188527 -388.62952 0 934500 -388.62952 -388.62952 -2.8816565e-07 -9.8758251e-07 5.0952871e-08 7.2132681e-08 -388.62952 0 934600 -388.62952 -388.62952 6.1453271e-09 1.4500231e-08 1.8046025e-09 2.1311476e-09 -388.62952 0 934669 -388.62952 -388.62952 -2.3156857e-08 -3.1490645e-08 -2.1481329e-08 -1.6498596e-08 -388.62952 0 Loop time of 0.766076 on 1 procs for 1152 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62784684 -388.629517963 -388.629517963 Force two-norm initial, final = 0.503148 5.02893e-11 Force max component initial, final = 0.377963 3.778e-11 Final line search alpha, max atom move = 1 3.778e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62781 | 0.62781 | 0.62781 | 0.0 | 81.95 Neigh | 0.027163 | 0.027163 | 0.027163 | 0.0 | 3.55 Comm | 0.02672 | 0.02672 | 0.02672 | 0.0 | 3.49 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.14 Other | | 0.08315 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934669 -388.64149 -388.64149 90.267568 108.55986 30.030342 132.2125 -388.64149 0 934700 -388.64176 -388.64176 -4.735077 -12.693285 0.019473721 -1.5314197 -388.64176 0 934800 -388.64179 -388.64179 0.56595012 -0.32269731 1.2667803 0.75376736 -388.64179 0 934900 -388.64179 -388.64179 1.4693807 3.2353001 1.9459824 -0.77314032 -388.64179 0 935000 -388.64179 -388.64179 0.93448397 -0.039769447 1.9370148 0.90620655 -388.64179 0 935100 -388.6418 -388.6418 -0.017640216 0.00095263766 -0.0041137031 -0.049759581 -388.6418 0 935200 -388.6418 -388.6418 -0.0025486959 -0.0001374748 -0.011111318 0.0036027049 -388.6418 0 935300 -388.6418 -388.6418 -0.0014795887 0.012987397 -0.0026624646 -0.014763699 -388.6418 0 935400 -388.6418 -388.6418 -7.5951751e-05 0.0031782085 -0.0022600074 -0.0011460564 -388.6418 0 935500 -388.6418 -388.6418 3.529994e-09 1.2372684e-08 4.6225458e-10 -2.2449566e-09 -388.6418 0 935600 -388.6418 -388.6418 1.5366336e-09 1.1650642e-09 -3.3156785e-09 6.7605152e-09 -388.6418 0 935675 -388.6418 -388.6418 -1.0557847e-09 -5.1966062e-10 -1.5616803e-09 -1.0860132e-09 -388.6418 0 Loop time of 0.627584 on 1 procs for 1006 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 = -388.641487565 -388.641795045 -388.641795045 Force two-norm initial, final = 0.211487 2.68527e-12 Force max component initial, final = 0.158655 1.87447e-12 Final line search alpha, max atom move = 1 1.87447e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52506 | 0.52506 | 0.52506 | 0.0 | 83.66 Neigh | 0.011604 | 0.011604 | 0.011604 | 0.0 | 1.85 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 3.44 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.14 Other | | 0.06825 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935675 -388.64296 -388.64296 8.5851034 10.35645 2.9263971 12.472463 -388.64296 0 935700 -388.64296 -388.64296 0.17718705 1.1651104 2.0798165 -2.7133657 -388.64296 0 935800 -388.64296 -388.64296 -0.20184712 -0.24060064 -0.20354778 -0.16139294 -388.64296 0 935900 -388.64296 -388.64296 -0.0014092006 0.065347775 -0.013669929 -0.055905449 -388.64296 0 936000 -388.64296 -388.64296 0.019871889 0.0080789578 0.032980123 0.018556586 -388.64296 0 936100 -388.64296 -388.64296 -1.375614e-06 1.6837467e-06 -2.2429266e-06 -3.5676621e-06 -388.64296 0 936200 -388.64296 -388.64296 8.3187733e-09 1.1491182e-08 5.0342427e-09 8.4308954e-09 -388.64296 0 936295 -388.64296 -388.64296 -2.1837112e-08 -2.9929991e-08 -9.0274821e-09 -2.6553863e-08 -388.64296 0 Loop time of 0.375535 on 1 procs for 620 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.642961604 -388.642964285 -388.642964285 Force two-norm initial, final = 0.0200526 4.93553e-11 Force max component initial, final = 0.01497 3.59238e-11 Final line search alpha, max atom move = 1 3.59238e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31865 | 0.31865 | 0.31865 | 0.0 | 84.85 Neigh | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.48 Comm | 0.012774 | 0.012774 | 0.012774 | 0.0 | 3.40 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.15 Other | | 0.04167 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936295 -388.63272 -388.63272 -74.462086 -90.104631 -25.280713 -108.00091 -388.63272 0 936300 -388.63282 -388.63282 53.187916 133.42344 -29.483017 55.623326 -388.63282 0 936400 -388.63292 -388.63292 -1.4666376 -4.7491804 -1.3884479 1.7377154 -388.63292 0 936500 -388.63293 -388.63293 0.16231435 -0.35958708 0.69584798 0.15068214 -388.63293 0 936600 -388.63293 -388.63293 0.05664448 0.0063565157 -0.0064416731 0.1700186 -388.63293 0 936700 -388.63293 -388.63293 0.022206335 0.020441633 0.020864591 0.025312779 -388.63293 0 936735 -388.63293 -388.63293 -0.00021530376 -5.7629613e-05 -0.00063298679 4.4705132e-05 -388.63293 0 Loop time of 0.299158 on 1 procs for 440 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63272444 -388.632926547 -388.632926547 Force two-norm initial, final = 0.173952 2.63646e-06 Force max component initial, final = 0.12963 7.59606e-07 Final line search alpha, max atom move = 1 7.59606e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24259 | 0.24259 | 0.24259 | 0.0 | 81.09 Neigh | 0.013121 | 0.013121 | 0.013121 | 0.0 | 4.39 Comm | 0.010571 | 0.010571 | 0.010571 | 0.0 | 3.53 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.15 Other | | 0.03237 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936735 -388.61173 -388.61173 -165.18105 -208.54309 -51.182959 -235.8171 -388.61173 0 936800 -388.61271 -388.61271 16.234867 6.8021268 24.477203 17.425272 -388.61271 0 936900 -388.61276 -388.61276 -0.29355287 -0.15986714 0.25740355 -0.97819502 -388.61276 0 937000 -388.61276 -388.61276 -1.1785382 -0.7596338 -2.8361178 0.060137126 -388.61276 0 937100 -388.61276 -388.61276 -0.043137233 0.095941146 -0.057510513 -0.16784233 -388.61276 0 937200 -388.61276 -388.61276 -0.0044945486 -0.0028516334 -0.0044606982 -0.0061713142 -388.61276 0 937300 -388.61276 -388.61276 -0.0001968336 -7.9909379e-05 -0.00022694836 -0.00028364306 -388.61276 0 937400 -388.61276 -388.61276 -6.2166565e-07 -3.855573e-06 1.1840461e-05 -9.8498852e-06 -388.61276 0 937500 -388.61276 -388.61276 4.9177008e-09 2.1076189e-08 -1.9626665e-09 -4.3604206e-09 -388.61276 0 937600 -388.61276 -388.61276 1.9597198e-09 4.6095629e-09 2.1422823e-09 -8.7268569e-10 -388.61276 0 937607 -388.61276 -388.61276 -5.3243391e-09 -1.3312428e-08 3.4961801e-09 -6.1567695e-09 -388.61276 0 Loop time of 0.54911 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611726526 -388.612759024 -388.612759024 Force two-norm initial, final = 0.388085 1.97527e-11 Force max component initial, final = 0.282996 1.59726e-11 Final line search alpha, max atom move = 1 1.59726e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45452 | 0.45452 | 0.45452 | 0.0 | 82.77 Neigh | 0.0158 | 0.0158 | 0.0158 | 0.0 | 2.88 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 3.48 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.04 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.14 Other | | 0.05874 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 49 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 : 937607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937607 -388.58474 -388.58474 -270.05523 -365.81066 -70.409159 -373.94588 -388.58474 0 937700 -388.58794 -388.58794 44.969861 60.630585 37.331999 36.947 -388.58794 0 937800 -388.58799 -388.58799 -0.11769347 0.79238954 0.070150065 -1.21562 -388.58799 0 937900 -388.58799 -388.58799 0.0081997789 0.028682816 -0.026532618 0.022449138 -388.58799 0 938000 -388.58799 -388.58799 -0.0094398751 -0.0096208646 -0.0087678194 -0.0099309413 -388.58799 0 938100 -388.58799 -388.58799 8.4493401e-07 0.00028714749 -0.00024735835 -3.7254339e-05 -388.58799 0 938200 -388.58799 -388.58799 6.1797514e-06 -5.2402824e-06 -6.6281077e-06 3.0407644e-05 -388.58799 0 938225 -388.58799 -388.58799 -1.4860496e-06 -2.522905e-06 -3.1143199e-06 1.1790761e-06 -388.58799 0 Loop time of 0.38619 on 1 procs for 618 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.58474383 -388.587987753 -388.587987753 Force two-norm initial, final = 0.641639 5.10554e-09 Force max component initial, final = 0.448584 3.73233e-09 Final line search alpha, max atom move = 1 3.73233e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31361 | 0.31361 | 0.31361 | 0.0 | 81.21 Neigh | 0.019467 | 0.019467 | 0.019467 | 0.0 | 5.04 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 3.48 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.14 Other | | 0.03905 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938225 -388.56239 -388.56239 -364.14821 -449.81328 -116.13015 -526.50119 -388.56239 0 938300 -388.57268 -388.57268 74.7535 11.107493 87.935709 125.2173 -388.57268 0 938400 -388.57293 -388.57293 -3.1025036 -3.2177242 -1.6886085 -4.4011782 -388.57293 0 938500 -388.57294 -388.57294 -3.2524804 -2.9593955 -1.4001296 -5.3979161 -388.57294 0 938600 -388.57295 -388.57295 -4.9012053 -3.2068969 -11.475799 -0.0209197 -388.57295 0 938700 -388.57296 -388.57296 -1.2333387 -2.4166713 -0.80603842 -0.47730635 -388.57296 0 938800 -388.57296 -388.57296 -0.7378734 -0.32164375 -1.7181784 -0.17379809 -388.57296 0 938900 -388.57296 -388.57296 -0.41647795 -0.28222113 -0.12972887 -0.83748384 -388.57296 0 939000 -388.57296 -388.57296 0.17168447 0.30311881 0.50440895 -0.29247435 -388.57296 0 939060 -388.57296 -388.57296 0.0042679846 -0.048601418 0.015466621 0.045938751 -388.57296 0 Loop time of 0.577696 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.56238506 -388.572964121 -388.572964121 Force two-norm initial, final = 0.853947 8.3575e-05 Force max component initial, final = 0.631087 5.8177e-05 Final line search alpha, max atom move = 1 5.8177e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46499 | 0.46499 | 0.46499 | 0.0 | 80.49 Neigh | 0.032718 | 0.032718 | 0.032718 | 0.0 | 5.66 Comm | 0.020103 | 0.020103 | 0.020103 | 0.0 | 3.48 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.15 Other | | 0.05886 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939060 -388.57096 -388.57096 -455.2357 -487.78223 -174.22693 -703.69796 -388.57096 0 939100 -388.58854 -388.58854 -8.9421709 -23.148699 8.4332077 -12.111022 -388.58854 0 939200 -388.59334 -388.59334 -7.8348481 -9.417988 -8.4736795 -5.612877 -388.59334 0 939300 -388.59344 -388.59344 -0.18637406 -0.48357128 -0.19493647 0.11938556 -388.59344 0 939400 -388.59345 -388.59345 0.44332059 0.65940036 -0.12988028 0.80044168 -388.59345 0 939500 -388.59345 -388.59345 -0.021053079 0.062437076 0.021695012 -0.14729133 -388.59345 0 939600 -388.59345 -388.59345 -0.0097864453 -0.022932561 -0.022068907 0.015642132 -388.59345 0 939700 -388.59345 -388.59345 0.00091150148 0.001133018 0.0011542893 0.00044719716 -388.59345 0 939800 -388.59345 -388.59345 -6.8639889e-06 -3.2158803e-05 1.3277617e-06 1.0239075e-05 -388.59345 0 939900 -388.59345 -388.59345 1.4490269e-09 2.7568063e-09 1.0905888e-09 4.9968563e-10 -388.59345 0 939954 -388.59345 -388.59345 -1.6224725e-10 1.0941808e-09 -7.3170516e-10 -8.4921739e-10 -388.59345 0 Loop time of 0.57965 on 1 procs for 894 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 = -388.570960493 -388.593448112 -388.593448112 Force two-norm initial, final = 1.06498 4.55795e-12 Force max component initial, final = 0.842081 1.30608e-12 Final line search alpha, max atom move = 1 1.30608e-12 Iterations, force evaluations = 894 1787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46853 | 0.46853 | 0.46853 | 0.0 | 80.83 Neigh | 0.030225 | 0.030225 | 0.030225 | 0.0 | 5.21 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 3.51 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.13 Other | | 0.05966 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14520 ave 14520 max 14520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14520 Ave neighs/atom = 125.172 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939954 -388.63874 -388.63874 -474.72613 -438.42286 -219.85988 -765.89565 -388.63874 0 940000 -388.65799 -388.65799 188.48051 202.48393 107.75904 255.19857 -388.65799 0 940100 -388.66013 -388.66013 -0.1769071 -0.36059521 -1.0878139 0.91768784 -388.66013 0 940200 -388.66016 -388.66016 0.54031736 -0.12772313 0.84135336 0.90732186 -388.66016 0 940300 -388.66017 -388.66017 0.53931901 -0.0898281 1.5520018 0.15578336 -388.66017 0 940400 -388.66017 -388.66017 0.01692648 0.030120967 -0.038497844 0.059156318 -388.66017 0 940500 -388.66017 -388.66017 0.0060102355 -0.015706662 0.0089803536 0.024757015 -388.66017 0 940600 -388.66017 -388.66017 0.073247306 0.089788885 0.067586582 0.062366451 -388.66017 0 940620 -388.66017 -388.66017 -0.017896414 -0.03733829 -0.056809522 0.040458571 -388.66017 0 Loop time of 0.480056 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.638744832 -388.660167897 -388.660167897 Force two-norm initial, final = 1.11421 0.000103036 Force max component initial, final = 0.914355 6.77126e-05 Final line search alpha, max atom move = 1 6.77126e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36185 | 0.36185 | 0.36185 | 0.0 | 75.38 Neigh | 0.052596 | 0.052596 | 0.052596 | 0.0 | 10.96 Comm | 0.017968 | 0.017968 | 0.017968 | 0.0 | 3.74 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.03 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.13 Other | | 0.04691 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940620 -388.73945 -388.73945 -462.91287 -367.7437 -204.02283 -816.97207 -388.73945 0 940700 -388.75321 -388.75321 -1.0643309 -3.8063476 -10.407814 11.021168 -388.75321 0 940800 -388.75339 -388.75339 -4.4792077 -4.9685105 -4.0828017 -4.3863108 -388.75339 0 940900 -388.75339 -388.75339 -0.94305887 0.013591396 -1.9663626 -0.87640546 -388.75339 0 941000 -388.75339 -388.75339 -0.12113589 -0.10460507 -0.2176359 -0.041166706 -388.75339 0 941100 -388.75339 -388.75339 0.89338629 0.44210309 1.7702546 0.46780115 -388.75339 0 941200 -388.75339 -388.75339 0.1062938 0.07892464 0.17250493 0.067451826 -388.75339 0 941300 -388.75339 -388.75339 0.010332625 0.0085741337 0.011484418 0.010939324 -388.75339 0 941400 -388.75339 -388.75339 -0.00037498621 -0.0070111195 0.0055046036 0.00038155732 -388.75339 0 941500 -388.75339 -388.75339 -3.2291329e-06 -1.6173052e-06 -4.3399914e-06 -3.7301021e-06 -388.75339 0 941600 -388.75339 -388.75339 -9.6829656e-09 2.7567863e-07 -3.1172031e-08 -2.7355549e-07 -388.75339 0 941640 -388.75339 -388.75339 -1.0828425e-08 3.1018289e-09 4.5038039e-09 -4.0090908e-08 -388.75339 0 Loop time of 0.669309 on 1 procs for 1020 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739454793 -388.753394713 -388.753394713 Force two-norm initial, final = 1.13187 4.85801e-11 Force max component initial, final = 0.973833 4.77922e-11 Final line search alpha, max atom move = 1 4.77922e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54748 | 0.54748 | 0.54748 | 0.0 | 81.80 Neigh | 0.027512 | 0.027512 | 0.027512 | 0.0 | 4.11 Comm | 0.023374 | 0.023374 | 0.023374 | 0.0 | 3.49 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.13 Other | | 0.06986 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941640 -388.85071 -388.85071 -473.51392 -327.85223 -161.95811 -930.73143 -388.85071 0 941700 -388.86405 -388.86405 -48.06957 -21.701398 -87.29411 -35.213203 -388.86405 0 941800 -388.86452 -388.86452 -10.519586 0.46047185 -15.943089 -16.076142 -388.86452 0 941900 -388.86452 -388.86452 -0.68932511 -0.26903339 -0.71564725 -1.0832947 -388.86452 0 942000 -388.86453 -388.86453 -0.40565157 0.12936543 2.4496814 -3.7960015 -388.86453 0 942100 -388.86453 -388.86453 0.1018289 0.18044578 0.059044267 0.065996652 -388.86453 0 942200 -388.86453 -388.86453 0.010583759 0.055515566 -0.0013780962 -0.022386192 -388.86453 0 942300 -388.86453 -388.86453 0.128042 0.17347555 0.10555788 0.10509256 -388.86453 0 942400 -388.86453 -388.86453 -0.0223569 0.016392687 -0.040081548 -0.04338184 -388.86453 0 942500 -388.86453 -388.86453 -0.0003724339 -0.00061357553 -0.00037164687 -0.00013207929 -388.86453 0 942546 -388.86453 -388.86453 2.7647491e-06 6.1359471e-06 4.6082457e-07 1.6974757e-06 -388.86453 0 Loop time of 0.607916 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.850707061 -388.864525813 -388.864525813 Force two-norm initial, final = 1.23032 1.09113e-08 Force max component initial, final = 1.10829 7.29855e-09 Final line search alpha, max atom move = 1 7.29855e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4951 | 0.4951 | 0.4951 | 0.0 | 81.44 Neigh | 0.028283 | 0.028283 | 0.028283 | 0.0 | 4.65 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 3.43 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.12 Other | | 0.06276 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942546 -388.9774 -388.9774 -493.1933 -327.30439 -147.48567 -1004.7898 -388.9774 0 942600 -388.9907 -388.9907 1.1105322 -7.4767358 -4.2931008 15.101433 -388.9907 0 942700 -388.99131 -388.99131 0.95361126 3.0346771 -5.5601467 5.3863035 -388.99131 0 942800 -388.99132 -388.99132 3.3642519 2.3889503 5.804812 1.8989934 -388.99132 0 942900 -388.99133 -388.99133 -1.1874204 -0.026649728 -1.4941933 -2.0414182 -388.99133 0 943000 -388.99133 -388.99133 -0.0011097211 -0.1163796 -0.0083086309 0.12135907 -388.99133 0 943100 -388.99133 -388.99133 -0.0083657244 -0.016818501 0.00091583018 -0.0091945025 -388.99133 0 943113 -388.99133 -388.99133 -0.0027474883 -0.0022973275 -0.0030223364 -0.0029228009 -388.99133 0 Loop time of 0.401778 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.977396468 -388.991326335 -388.991326335 Force two-norm initial, final = 1.31181 6.13275e-06 Force max component initial, final = 1.19533 3.59212e-06 Final line search alpha, max atom move = 1 3.59212e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30602 | 0.30602 | 0.30602 | 0.0 | 76.17 Neigh | 0.042524 | 0.042524 | 0.042524 | 0.0 | 10.58 Comm | 0.014577 | 0.014577 | 0.014577 | 0.0 | 3.63 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.13 Other | | 0.03803 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 127 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943113 -389.11543 -389.11543 -458.76486 -282.14456 -111.3982 -982.75183 -389.11543 0 943200 -389.12705 -389.12705 8.9818196 37.582317 12.742091 -23.378949 -389.12705 0 943300 -389.12722 -389.12722 -0.27154674 -6.4956492 4.3280649 1.3529441 -389.12722 0 943400 -389.12729 -389.12729 -1.5166946 -9.8912927 0.51813067 4.8230784 -389.12729 0 943500 -389.12729 -389.12729 0.10008317 0.59633451 0.10798178 -0.40406677 -389.12729 0 943600 -389.12729 -389.12729 0.037411467 -0.096128143 0.036235969 0.17212657 -389.12729 0 943700 -389.12729 -389.12729 0.11385976 0.088252832 0.19107349 0.062252944 -389.12729 0 943793 -389.12729 -389.12729 -0.01706769 -0.012725702 -0.018728605 -0.019748763 -389.12729 0 Loop time of 0.513981 on 1 procs for 680 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.115430807 -389.12728899 -389.12728899 Force two-norm initial, final = 1.26555 5.30124e-05 Force max component initial, final = 1.16804 2.3476e-05 Final line search alpha, max atom move = 1 2.3476e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37397 | 0.37397 | 0.37397 | 0.0 | 72.76 Neigh | 0.071903 | 0.071903 | 0.071903 | 0.0 | 13.99 Comm | 0.019765 | 0.019765 | 0.019765 | 0.0 | 3.85 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.12 Other | | 0.04761 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 208 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943793 -389.25294 -389.25294 -363.18585 -164.73401 -69.835727 -854.98782 -389.25294 0 943800 -389.25907 -389.25907 -20.961195 -7.4392407 -5.4814983 -49.962846 -389.25907 0 943900 -389.26162 -389.26162 -6.9736935 4.4694003 -13.781837 -11.608644 -389.26162 0 944000 -389.26163 -389.26163 -1.5554601 -0.86170247 -3.8956247 0.090946949 -389.26163 0 944100 -389.26163 -389.26163 -1.7433843 -1.9909375 -0.12036528 -3.1188499 -389.26163 0 944200 -389.26164 -389.26164 -0.10776941 0.1633424 -0.25202605 -0.23462458 -389.26164 0 944300 -389.26164 -389.26164 -0.0022772811 -0.0060181226 -0.0084944649 0.0076807441 -389.26164 0 944400 -389.26164 -389.26164 -2.1070907e-05 -0.00013528882 0.00048250243 -0.00041042634 -389.26164 0 944500 -389.26164 -389.26164 -2.2839293e-08 -2.044044e-08 -3.8706233e-08 -9.3712067e-09 -389.26164 0 944600 -389.26164 -389.26164 -1.4331375e-08 2.0593381e-09 -1.5276506e-08 -2.9776956e-08 -389.26164 0 944667 -389.26164 -389.26164 -8.4885021e-10 6.679115e-10 -1.3008506e-09 -1.9136115e-09 -389.26164 0 Loop time of 0.574813 on 1 procs for 874 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252935442 -389.26163931 -389.26163931 Force two-norm initial, final = 1.07923 4.62564e-12 Force max component initial, final = 1.01541 2.27321e-12 Final line search alpha, max atom move = 1 2.27321e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46565 | 0.46565 | 0.46565 | 0.0 | 81.01 Neigh | 0.031331 | 0.031331 | 0.031331 | 0.0 | 5.45 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 3.38 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.13 Other | | 0.05746 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944667 -389.37577 -389.37577 -223.53923 9.0114887 -7.0353149 -672.59385 -389.37577 0 944700 -389.38091 -389.38091 27.531346 21.546818 37.550134 23.497085 -389.38091 0 944800 -389.38118 -389.38118 7.4328362 3.7576536 1.6639429 16.876912 -389.38118 0 944900 -389.38121 -389.38121 6.2155233 4.2048387 1.8638324 12.577899 -389.38121 0 945000 -389.38124 -389.38124 3.4623522 5.6887522 0.7372087 3.9610957 -389.38124 0 945100 -389.38127 -389.38127 -0.55567649 0.6763547 0.5894724 -2.9328566 -389.38127 0 945200 -389.38127 -389.38127 -0.02611945 0.0021577283 -0.02729652 -0.053219558 -389.38127 0 945300 -389.38127 -389.38127 -0.0067002398 -0.0045639645 -0.019940452 0.0044036976 -389.38127 0 945341 -389.38127 -389.38127 0.0043078821 0.0076561469 0.0033110102 0.0019564892 -389.38127 0 Loop time of 0.481736 on 1 procs for 674 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375774085 -389.381270408 -389.381270408 Force two-norm initial, final = 0.834413 1.0197e-05 Force max component initial, final = 0.798363 9.08182e-06 Final line search alpha, max atom move = 1 9.08182e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36781 | 0.36781 | 0.36781 | 0.0 | 76.35 Neigh | 0.050412 | 0.050412 | 0.050412 | 0.0 | 10.46 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 3.61 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.12 Other | | 0.04539 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 149 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945341 -389.47233 -389.47233 -129.48371 79.275958 30.340718 -498.0678 -389.47233 0 945400 -389.47546 -389.47546 0.53300895 3.1174676 -2.3175437 0.79910297 -389.47546 0 945500 -389.4755 -389.4755 2.6181561 1.294738 3.7528181 2.8069121 -389.4755 0 945600 -389.47551 -389.47551 2.8171697 5.1300996 0.89654018 2.4248693 -389.47551 0 945700 -389.47551 -389.47551 9.4126547 6.3200972 8.8310955 13.086771 -389.47551 0 945800 -389.47551 -389.47551 -0.047463735 -0.012286325 -0.12449357 -0.0056113132 -389.47551 0 945880 -389.47551 -389.47551 -0.001811258 -0.0079476354 0.009786437 -0.0072725757 -389.47551 0 Loop time of 0.376955 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472325118 -389.475514953 -389.475514953 Force two-norm initial, final = 0.626997 1.73967e-05 Force max component initial, final = 0.591025 1.16106e-05 Final line search alpha, max atom move = 1 1.16106e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30263 | 0.30263 | 0.30263 | 0.0 | 80.28 Neigh | 0.022419 | 0.022419 | 0.022419 | 0.0 | 5.95 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 3.47 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.14 Other | | 0.03822 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945880 -389.53801 -389.53801 -83.376898 39.407327 50.672142 -340.21016 -389.53801 0 945900 -389.53949 -389.53949 -9.9508566 -50.614066 25.104287 -4.3427905 -389.53949 0 946000 -389.53962 -389.53962 1.9731232 2.8506155 3.1170167 -0.048262684 -389.53962 0 946100 -389.53963 -389.53963 1.4052253 2.0352852 2.2812273 -0.10083648 -389.53963 0 946200 -389.53963 -389.53963 1.117666 2.3323181 -0.076182175 1.0968621 -389.53963 0 946300 -389.53963 -389.53963 0.051162587 0.066249471 0.077515334 0.0097229576 -389.53963 0 946400 -389.53963 -389.53963 9.1857562e-05 -0.00028956954 0.00024154165 0.00032360057 -389.53963 0 946500 -389.53963 -389.53963 2.3588137e-05 2.3301377e-05 2.2122936e-05 2.53401e-05 -389.53963 0 946600 -389.53963 -389.53963 1.1811051e-08 -2.1601156e-07 -1.1803258e-07 3.6947729e-07 -389.53963 0 946700 -389.53963 -389.53963 1.3873733e-09 -3.5583275e-10 1.8938012e-09 2.6241516e-09 -389.53963 0 946705 -389.53963 -389.53963 -3.8044667e-09 2.6306689e-09 -6.5934028e-09 -7.4506664e-09 -389.53963 0 Loop time of 0.531888 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538011665 -389.539627264 -389.539627264 Force two-norm initial, final = 0.430273 1.29146e-11 Force max component initial, final = 0.403641 8.84237e-12 Final line search alpha, max atom move = 1 8.84237e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43823 | 0.43823 | 0.43823 | 0.0 | 82.39 Neigh | 0.018986 | 0.018986 | 0.018986 | 0.0 | 3.57 Comm | 0.018066 | 0.018066 | 0.018066 | 0.0 | 3.40 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.14 Other | | 0.05569 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946705 -389.57312 -389.57312 -21.478611 29.120974 64.118703 -157.67551 -389.57312 0 946800 -389.57351 -389.57351 -0.98574281 -0.86820029 -0.66900535 -1.4200228 -389.57351 0 946900 -389.57351 -389.57351 -1.0276135 -2.054778 -0.74811412 -0.27994851 -389.57351 0 947000 -389.57351 -389.57351 -0.73139019 -0.89015952 -0.9450544 -0.35895664 -389.57351 0 947100 -389.57351 -389.57351 0.31639093 0.36274065 -0.049376509 0.63580865 -389.57351 0 947200 -389.57351 -389.57351 0.042846718 0.029609604 -0.10359904 0.20252959 -389.57351 0 947300 -389.57351 -389.57351 0.014171748 0.015406875 0.016430672 0.010677698 -389.57351 0 947400 -389.57351 -389.57351 0.0017494778 -0.0033393814 0.0064665895 0.0021212252 -389.57351 0 947500 -389.57351 -389.57351 2.6425462e-06 3.5043998e-06 3.7626241e-06 6.6061468e-07 -389.57351 0 947598 -389.57351 -389.57351 3.4324821e-08 5.6701852e-08 2.2728498e-08 2.3544113e-08 -389.57351 0 Loop time of 0.587354 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.573121773 -389.573510887 -389.573510887 Force two-norm initial, final = 0.21367 7.97299e-11 Force max component initial, final = 0.187054 6.72596e-11 Final line search alpha, max atom move = 1 6.72596e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48203 | 0.48203 | 0.48203 | 0.0 | 82.07 Neigh | 0.022472 | 0.022472 | 0.022472 | 0.0 | 3.83 Comm | 0.020297 | 0.020297 | 0.020297 | 0.0 | 3.46 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.15 Other | | 0.06155 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 53 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947598 -389.58171 -389.58171 9.9209768 -11.720936 61.058614 -19.574748 -389.58171 0 947600 -389.58172 -389.58172 -2.22354 -2.1331032 -4.7924396 0.25492266 -389.58172 0 947700 -389.58172 -389.58172 -0.64308345 -0.52381219 -0.0023533144 -1.4030848 -389.58172 0 947800 -389.58172 -389.58172 -0.12704943 -0.20584679 0.10508333 -0.28038485 -389.58172 0 947900 -389.58172 -389.58172 -0.1325109 -0.13167717 -0.24319821 -0.022657333 -389.58172 0 948000 -389.58172 -389.58172 -0.00090991859 -0.0016186245 -0.00073171303 -0.00037941826 -389.58172 0 948100 -389.58172 -389.58172 -1.9859551e-05 0.00022664843 -0.00066490399 0.00037867691 -389.58172 0 948200 -389.58172 -389.58172 -3.637299e-07 -8.5715074e-06 -2.5934002e-06 1.0073718e-05 -389.58172 0 948300 -389.58172 -389.58172 -3.4028982e-09 1.3714683e-08 -1.6488233e-08 -7.4351447e-09 -389.58172 0 948311 -389.58172 -389.58172 -8.3373473e-09 -9.3992389e-09 -9.5480016e-09 -6.0648015e-09 -389.58172 0 Loop time of 0.447091 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.581711256 -389.5817182 -389.5817182 Force two-norm initial, final = 0.0774524 1.89788e-11 Force max component initial, final = 0.0724335 1.13259e-11 Final line search alpha, max atom move = 1 1.13259e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38111 | 0.38111 | 0.38111 | 0.0 | 85.24 Neigh | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.35 Comm | 0.014697 | 0.014697 | 0.014697 | 0.0 | 3.29 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.15 Other | | 0.04893 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948311 -389.57185 -389.57185 -25.119699 -114.39892 36.14138 2.8984441 -389.57185 0 948400 -389.57186 -389.57186 0.019593259 0.044319566 0.0052989028 0.009161308 -389.57186 0 948500 -389.57186 -389.57186 0.00079111702 0.00029541694 -0.0041903922 0.0062683263 -389.57186 0 948600 -389.57186 -389.57186 7.4665623e-05 -0.0035801089 0.0024475892 0.0013565166 -389.57186 0 948700 -389.57186 -389.57186 -2.6917571e-05 -4.5492306e-05 -3.1568689e-05 -3.69172e-06 -389.57186 0 948732 -389.57186 -389.57186 -1.3338227e-07 -7.9623464e-08 -1.8172634e-07 -1.3879701e-07 -389.57186 0 Loop time of 0.262881 on 1 procs for 421 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.571845768 -389.571859 -389.571859 Force two-norm initial, final = 0.142393 1.47933e-09 Force max component initial, final = 0.135713 3.54127e-10 Final line search alpha, max atom move = 0.5 1.77063e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22529 | 0.22529 | 0.22529 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086682 | 0.0086682 | 0.0086682 | 0.0 | 3.30 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.14 Other | | 0.02848 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948732 -389.54971 -389.54971 -61.081741 -202.2872 9.6541967 9.3877783 -389.54971 0 948800 -389.54975 -389.54975 -0.078744585 -0.071141123 -0.086909937 -0.078182694 -389.54975 0 948900 -389.54975 -389.54975 0.013288864 0.013423001 0.0051040348 0.021339555 -389.54975 0 949000 -389.54975 -389.54975 -0.00015591766 -4.5277516e-05 0.0013859595 -0.0018084349 -389.54975 0 949025 -389.54975 -389.54975 -0.0017977434 0.0078162047 -0.0044974204 -0.0087120146 -389.54975 0 Loop time of 0.19172 on 1 procs for 293 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.549713026 -389.549745224 -389.549745224 Force two-norm initial, final = 0.240504 1.5165e-05 Force max component initial, final = 0.239967 1.03331e-05 Final line search alpha, max atom move = 1 1.03331e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16318 | 0.16318 | 0.16318 | 0.0 | 85.11 Neigh | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.32 Comm | 0.0065072 | 0.0065072 | 0.0065072 | 0.0 | 3.39 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.14 Other | | 0.02108 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 949025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949025 -389.52103 -389.52103 -64.155631 -224.56703 -4.7491574 36.849298 -389.52103 0 949100 -389.52108 -389.52108 -0.24331558 -0.30213896 -0.19635737 -0.23145039 -389.52108 0 949200 -389.52108 -389.52108 -0.059581941 0.061149048 -0.21376572 -0.026129147 -389.52108 0 949300 -389.52108 -389.52108 -0.02445517 0.02485149 -0.077458712 -0.020758287 -389.52108 0 949400 -389.52108 -389.52108 -5.058949e-05 -0.0050434501 0.0010185827 0.003873099 -389.52108 0 949500 -389.52108 -389.52108 -2.3363347e-06 -2.2738451e-06 -2.297911e-06 -2.4372479e-06 -389.52108 0 949600 -389.52108 -389.52108 1.5968744e-08 -4.8567495e-08 1.0886178e-08 8.5587549e-08 -389.52108 0 949700 -389.52108 -389.52108 -8.0333466e-09 -1.5723326e-09 -1.1081919e-08 -1.1445788e-08 -389.52108 0 949794 -389.52108 -389.52108 -2.1176822e-09 2.5384667e-11 -9.4755772e-10 -5.4308737e-09 -389.52108 0 Loop time of 0.509973 on 1 procs for 769 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521030598 -389.521081624 -389.521081624 Force two-norm initial, final = 0.270237 6.62916e-12 Force max component initial, final = 0.266375 6.4406e-12 Final line search alpha, max atom move = 1 6.4406e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43469 | 0.43469 | 0.43469 | 0.0 | 85.24 Neigh | 0.001838 | 0.001838 | 0.001838 | 0.0 | 0.36 Comm | 0.016494 | 0.016494 | 0.016494 | 0.0 | 3.23 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.14 Other | | 0.05612 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949794 -389.48998 -389.48998 -34.511952 -169.89636 -14.415121 80.775622 -389.48998 0 949800 -389.49005 -389.49005 27.134085 33.679016 12.983301 34.739937 -389.49005 0 949900 -389.49007 -389.49007 -1.4395332 -2.1143615 -1.6018832 -0.60235498 -389.49007 0 950000 -389.49007 -389.49007 -0.70657865 -0.60487353 -0.39945876 -1.1154037 -389.49007 0 950100 -389.49007 -389.49007 -0.47780961 -0.2553015 0.039958434 -1.2180858 -389.49007 0 950200 -389.49007 -389.49007 -0.23780549 -0.11007126 -0.1842342 -0.41911099 -389.49007 0 950300 -389.49007 -389.49007 -0.15378749 -0.12372103 -0.27942957 -0.058211861 -389.49007 0 950400 -389.49007 -389.49007 -0.12856756 -0.16148947 -0.16299448 -0.061218722 -389.49007 0 950500 -389.49007 -389.49007 0.050832904 -0.017110358 0.047994012 0.12161506 -389.49007 0 950600 -389.49007 -389.49007 1.8021485e-05 0.00022808517 -0.00048919235 0.00031517163 -389.49007 0 950700 -389.49007 -389.49007 2.1095561e-05 3.5305556e-05 -1.1692324e-05 3.967345e-05 -389.49007 0 950800 -389.49007 -389.49007 9.3549207e-08 8.4386472e-08 9.4616058e-08 1.0164509e-07 -389.49007 0 950854 -389.49007 -389.49007 4.6021586e-10 -2.6105181e-09 5.9126648e-09 -1.921499e-09 -389.49007 0 Loop time of 0.656499 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489981028 -389.490066803 -389.490066803 Force two-norm initial, final = 0.225252 8.76913e-12 Force max component initial, final = 0.201508 7.01239e-12 Final line search alpha, max atom move = 1 7.01239e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55959 | 0.55959 | 0.55959 | 0.0 | 85.24 Neigh | 0.0048368 | 0.0048368 | 0.0048368 | 0.0 | 0.74 Comm | 0.021339 | 0.021339 | 0.021339 | 0.0 | 3.25 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.14 Other | | 0.06964 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950854 -389.46063 -389.46063 -2.785671 -88.045212 -28.065299 107.7535 -389.46063 0 950900 -389.46073 -389.46073 0.62607244 0.70017757 1.142624 0.035415746 -389.46073 0 951000 -389.46073 -389.46073 0.11125276 0.13434901 0.1013206 0.098088675 -389.46073 0 951100 -389.46073 -389.46073 0.00028921676 -9.7685488e-05 0.00032928401 0.00063605177 -389.46073 0 951200 -389.46073 -389.46073 7.9212683e-05 7.066713e-05 9.6833142e-05 7.0137776e-05 -389.46073 0 951226 -389.46073 -389.46073 -6.642511e-06 -4.1894193e-05 -2.952195e-05 5.1488611e-05 -389.46073 0 Loop time of 0.250696 on 1 procs for 372 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460627765 -389.46072987 -389.46072987 Force two-norm initial, final = 0.170863 8.79792e-08 Force max component initial, final = 0.127796 6.10561e-08 Final line search alpha, max atom move = 1 6.10561e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21281 | 0.21281 | 0.21281 | 0.0 | 84.89 Neigh | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.73 Comm | 0.0083551 | 0.0083551 | 0.0083551 | 0.0 | 3.33 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.15 Other | | 0.02728 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 951226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951226 -389.43658 -389.43658 28.385524 -2.3036229 -35.749146 123.20934 -389.43658 0 951300 -389.43668 -389.43668 -0.00082290564 1.6868456 -0.58762229 -1.1016921 -389.43668 0 951400 -389.43668 -389.43668 -0.58161111 -1.19185 0.064795133 -0.61777851 -389.43668 0 951500 -389.43668 -389.43668 -0.27725144 0.092728993 -0.48224667 -0.44223664 -389.43668 0 951600 -389.43668 -389.43668 -0.079509353 -0.10482925 -0.094868072 -0.038830741 -389.43668 0 951700 -389.43668 -389.43668 0.016380442 0.065458394 0.014146536 -0.030463603 -389.43668 0 951800 -389.43668 -389.43668 -0.010501132 -0.016239904 -0.011456256 -0.0038072365 -389.43668 0 951900 -389.43668 -389.43668 0.0011552288 0.0012711171 0.0010794757 0.0011150936 -389.43668 0 952000 -389.43668 -389.43668 -7.5776477e-09 -3.8247495e-07 -2.009747e-07 5.6071671e-07 -389.43668 0 952086 -389.43668 -389.43668 -4.3133066e-09 2.9374833e-09 -6.2132879e-09 -9.6641153e-09 -389.43668 0 Loop time of 0.540941 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436578207 -389.436684896 -389.436684896 Force two-norm initial, final = 0.15456 2.81674e-11 Force max component initial, final = 0.146126 1.14604e-11 Final line search alpha, max atom move = 1 1.14604e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45829 | 0.45829 | 0.45829 | 0.0 | 84.72 Neigh | 0.0060668 | 0.0060668 | 0.0060668 | 0.0 | 1.12 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 3.27 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.15 Other | | 0.05797 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 952086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952086 -389.41719 -389.41719 43.349096 33.865317 -44.214873 140.39684 -389.41719 0 952100 -389.41728 -389.41728 7.5326978 13.535056 -5.996873 15.059911 -389.41728 0 952200 -389.41732 -389.41732 0.7549574 0.44267037 -0.4145297 2.2367315 -389.41732 0 952300 -389.41732 -389.41732 0.044009767 -0.30278996 0.035878224 0.39894104 -389.41732 0 952400 -389.41732 -389.41732 0.018899885 0.027880077 0.013555654 0.015263925 -389.41732 0 952448 -389.41732 -389.41732 -1.977385e-06 6.5848103e-05 0.0001196736 -0.00019145385 -389.41732 0 Loop time of 0.262156 on 1 procs for 362 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417190408 -389.417315729 -389.417315729 Force two-norm initial, final = 0.180906 9.90411e-07 Force max component initial, final = 0.166516 2.43832e-07 Final line search alpha, max atom move = 1 2.43832e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21528 | 0.21528 | 0.21528 | 0.0 | 82.12 Neigh | 0.0087698 | 0.0087698 | 0.0087698 | 0.0 | 3.35 Comm | 0.009079 | 0.009079 | 0.009079 | 0.0 | 3.46 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.03 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.13 Other | | 0.02861 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 952448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952448 -389.40004 -389.40004 69.002713 67.536666 -24.592004 164.06348 -389.40004 0 952500 -389.40019 -389.40019 -5.2963724 0.19262907 -4.5857111 -11.496035 -389.40019 0 952600 -389.4002 -389.4002 -1.5977996 -0.479908 -3.6602668 -0.65322396 -389.4002 0 952700 -389.4002 -389.4002 -1.1163831 -2.2384899 -0.83073614 -0.2799231 -389.4002 0 952800 -389.40021 -389.40021 -0.39332051 -0.31775925 1.1582203 -2.0204226 -389.40021 0 952900 -389.40021 -389.40021 0.027238288 0.029540451 0.03024212 0.021932294 -389.40021 0 953000 -389.40021 -389.40021 0.0087055509 -0.0010042852 0.019718504 0.0074024337 -389.40021 0 953100 -389.40021 -389.40021 8.4240934e-05 3.2562958e-05 5.7693567e-05 0.00016246628 -389.40021 0 953137 -389.40021 -389.40021 -1.4459894e-05 -1.1392653e-05 9.5794887e-06 -4.1566518e-05 -389.40021 0 Loop time of 0.441727 on 1 procs for 689 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400044837 -389.400207461 -389.400207461 Force two-norm initial, final = 0.214041 1.19506e-07 Force max component initial, final = 0.194597 4.92985e-08 Final line search alpha, max atom move = 1 4.92985e-08 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36328 | 0.36328 | 0.36328 | 0.0 | 82.24 Neigh | 0.016127 | 0.016127 | 0.016127 | 0.0 | 3.65 Comm | 0.015194 | 0.015194 | 0.015194 | 0.0 | 3.44 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.13 Other | | 0.0464 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953137 -389.38389 -389.38389 25.88048 -70.979208 3.1478634 145.47278 -389.38389 0 953200 -389.38401 -389.38401 0.26639794 0.75916615 1.1956088 -1.1555811 -389.38401 0 953300 -389.38401 -389.38401 0.37087538 0.049487962 -0.20159738 1.2647356 -389.38401 0 953400 -389.38401 -389.38401 -0.030680873 0.36268907 -0.53188178 0.077150083 -389.38401 0 953500 -389.38401 -389.38401 0.023941636 -0.0072113315 0.022452609 0.056583631 -389.38401 0 953600 -389.38401 -389.38401 0.00032838575 0.00064013372 0.00014522834 0.00019979519 -389.38401 0 953700 -389.38401 -389.38401 6.9693051e-05 2.4827384e-05 0.00022244318 -3.8191407e-05 -389.38401 0 953800 -389.38401 -389.38401 1.4082699e-08 6.8963613e-08 1.2638196e-07 -1.5309747e-07 -389.38401 0 953900 -389.38401 -389.38401 -8.8139412e-08 -9.4037985e-08 -1.0889883e-07 -6.1481424e-08 -389.38401 0 953951 -389.38401 -389.38401 3.4783243e-09 5.1531402e-09 3.8115747e-09 1.470258e-09 -389.38401 0 Loop time of 0.515914 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383889562 -389.384011782 -389.384011782 Force two-norm initial, final = 0.192793 1.02265e-11 Force max component initial, final = 0.172563 6.11374e-12 Final line search alpha, max atom move = 1 6.11374e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43175 | 0.43175 | 0.43175 | 0.0 | 83.69 Neigh | 0.010554 | 0.010554 | 0.010554 | 0.0 | 2.05 Comm | 0.017358 | 0.017358 | 0.017358 | 0.0 | 3.36 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.14 Other | | 0.05539 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 953951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953951 -389.37037 -389.37037 54.664227 -45.024182 34.434303 174.58256 -389.37037 0 954000 -389.37054 -389.37054 0.26272976 0.45778629 -6.0159542 6.3463572 -389.37054 0 954100 -389.37055 -389.37055 -0.20057425 0.27779956 -0.38634907 -0.49317324 -389.37055 0 954200 -389.37055 -389.37055 -0.24330787 -0.049911819 -0.37307906 -0.30693274 -389.37055 0 954300 -389.37055 -389.37055 -0.04669758 0.021467483 -0.15093422 -0.010625998 -389.37055 0 954400 -389.37055 -389.37055 -1.8555568e-05 -0.00091504073 -0.00014813507 0.0010075091 -389.37055 0 954500 -389.37055 -389.37055 -1.1106315e-06 -2.0942605e-06 3.2424174e-07 -1.5618758e-06 -389.37055 0 954600 -389.37055 -389.37055 5.298322e-08 8.2062155e-08 4.5256091e-08 3.1631414e-08 -389.37055 0 954700 -389.37055 -389.37055 -9.7292778e-09 5.4296974e-10 -2.3731318e-08 -5.9994854e-09 -389.37055 0 954729 -389.37055 -389.37055 4.3544232e-10 4.3073111e-10 3.4217869e-10 5.3341717e-10 -389.37055 0 Loop time of 0.484753 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370373312 -389.370550047 -389.370550047 Force two-norm initial, final = 0.218699 1.42884e-12 Force max component initial, final = 0.207102 6.32692e-13 Final line search alpha, max atom move = 1 6.32692e-13 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40203 | 0.40203 | 0.40203 | 0.0 | 82.93 Neigh | 0.013975 | 0.013975 | 0.013975 | 0.0 | 2.88 Comm | 0.016671 | 0.016671 | 0.016671 | 0.0 | 3.44 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.15 Other | | 0.05123 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954729 -389.36295 -389.36295 84.13098 -3.2930836 41.592891 214.09313 -389.36295 0 954800 -389.36321 -389.36321 -12.060284 -24.218304 0.39849875 -12.361046 -389.36321 0 954900 -389.36323 -389.36323 0.5057309 1.1281969 -0.1838357 0.57283151 -389.36323 0 955000 -389.36323 -389.36323 0.21927166 0.24391359 0.137516 0.27638541 -389.36323 0 955100 -389.36323 -389.36323 0.03942681 0.32889108 -0.26811039 0.057499739 -389.36323 0 955200 -389.36323 -389.36323 0.0053471737 0.0085948687 0.014126841 -0.0066801888 -389.36323 0 955300 -389.36323 -389.36323 0.0017425776 0.0013593558 0.001876292 0.0019920851 -389.36323 0 955400 -389.36323 -389.36323 5.1880737e-05 5.7110097e-05 3.6654228e-05 6.1877888e-05 -389.36323 0 955434 -389.36323 -389.36323 4.4186256e-10 -6.6274528e-07 3.8794177e-07 2.761291e-07 -389.36323 0 Loop time of 0.442271 on 1 procs for 705 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362952319 -389.36323266 -389.36323266 Force two-norm initial, final = 0.260013 4.69035e-09 Force max component initial, final = 0.253995 1.24852e-09 Final line search alpha, max atom move = 1 1.24852e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36345 | 0.36345 | 0.36345 | 0.0 | 82.18 Neigh | 0.017783 | 0.017783 | 0.017783 | 0.0 | 4.02 Comm | 0.015119 | 0.015119 | 0.015119 | 0.0 | 3.42 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.14 Other | | 0.04519 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955434 -389.36394 -389.36394 116.64555 53.778989 44.819948 251.33772 -389.36394 0 955500 -389.36435 -389.36435 -0.43818351 -1.9075145 0.27822027 0.31474371 -389.36435 0 955600 -389.36436 -389.36436 0.47722348 0.46043063 0.38764749 0.58359232 -389.36436 0 955700 -389.36436 -389.36436 0.043503826 0.12700462 0.028050039 -0.02454318 -389.36436 0 955800 -389.36436 -389.36436 0.0060731434 0.097652754 -0.029468487 -0.049964837 -389.36436 0 955900 -389.36436 -389.36436 -0.013943555 -0.0093915305 -0.016000286 -0.016438848 -389.36436 0 956000 -389.36436 -389.36436 -0.00038109668 -0.0003501711 -0.00043413068 -0.00035898827 -389.36436 0 956010 -389.36436 -389.36436 -9.3399706e-05 -0.00029044591 -4.007276e-05 5.0319551e-05 -389.36436 0 Loop time of 0.35443 on 1 procs for 576 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363942052 -389.364362099 -389.364362099 Force two-norm initial, final = 0.311005 3.53775e-07 Force max component initial, final = 0.298224 3.44703e-07 Final line search alpha, max atom move = 1 3.44703e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28985 | 0.28985 | 0.28985 | 0.0 | 81.78 Neigh | 0.016149 | 0.016149 | 0.016149 | 0.0 | 4.56 Comm | 0.012013 | 0.012013 | 0.012013 | 0.0 | 3.39 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.15 Other | | 0.03579 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956010 -389.37173 -389.37173 172.36606 142.67979 49.865398 324.55298 -389.37173 0 956100 -389.37254 -389.37254 2.6035018 5.9045173 3.3315009 -1.4255127 -389.37254 0 956200 -389.37255 -389.37255 3.0223872 4.0016497 0.57301005 4.4925018 -389.37255 0 956300 -389.37256 -389.37256 2.4502319 -0.30466321 5.1890727 2.4662862 -389.37256 0 956400 -389.37259 -389.37259 2.2830984 -4.3134078 12.082823 -0.92011974 -389.37259 0 956500 -389.37259 -389.37259 -0.070028644 0.57193125 -0.76228387 -0.019733312 -389.37259 0 956600 -389.37259 -389.37259 0.48366061 0.55877528 0.2617006 0.63050596 -389.37259 0 956700 -389.37259 -389.37259 -0.072297522 -0.080130167 -0.17896827 0.042205869 -389.37259 0 956800 -389.37259 -389.37259 0.0016566739 0.0070821166 0.0020519547 -0.0041640497 -389.37259 0 956900 -389.37259 -389.37259 3.3777749e-07 -5.2984925e-06 3.0376669e-06 3.274158e-06 -389.37259 0 957000 -389.37259 -389.37259 -3.8390721e-08 -1.9433971e-07 3.53553e-07 -2.7438545e-07 -389.37259 0 957100 -389.37259 -389.37259 4.5392445e-10 -6.0008391e-09 2.8528305e-09 4.5097819e-09 -389.37259 0 957137 -389.37259 -389.37259 -3.5238558e-09 -2.8315277e-09 -3.1138706e-09 -4.6261692e-09 -389.37259 0 Loop time of 0.760276 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371729524 -389.372590528 -389.372590528 Force two-norm initial, final = 0.426973 1.09566e-11 Force max component initial, final = 0.385178 5.48964e-12 Final line search alpha, max atom move = 1 5.48964e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61639 | 0.61639 | 0.61639 | 0.0 | 81.07 Neigh | 0.03706 | 0.03706 | 0.03706 | 0.0 | 4.87 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 3.41 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.14 Other | | 0.07968 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 111 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957137 -389.3852 -389.3852 198.63775 189.64554 55.690788 350.57691 -389.3852 0 957200 -389.3863 -389.3863 -10.936606 -2.6543963 22.334501 -52.489922 -389.3863 0 957300 -389.38638 -389.38638 0.64847727 -0.0023216121 2.2998584 -0.35210495 -389.38638 0 957400 -389.38638 -389.38638 1.1633557 3.3085116 0.3901464 -0.2085909 -389.38638 0 957500 -389.38638 -389.38638 0.22972039 -0.6480612 0.68720592 0.65001644 -389.38638 0 957600 -389.38638 -389.38638 0.18675143 0.10488341 -0.11674712 0.57211801 -389.38638 0 957700 -389.38638 -389.38638 0.4093216 0.24905215 0.58499544 0.39391722 -389.38638 0 957800 -389.38638 -389.38638 0.076332033 0.10149436 0.1523923 -0.024890564 -389.38638 0 957869 -389.38638 -389.38638 -0.00085103618 0.0011375342 0.01305592 -0.016746563 -389.38638 0 Loop time of 0.494327 on 1 procs for 732 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385199417 -389.386377161 -389.386377161 Force two-norm initial, final = 0.480741 3.33178e-05 Force max component initial, final = 0.416202 1.98792e-05 Final line search alpha, max atom move = 1 1.98792e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40051 | 0.40051 | 0.40051 | 0.0 | 81.02 Neigh | 0.02382 | 0.02382 | 0.02382 | 0.0 | 4.82 Comm | 0.017169 | 0.017169 | 0.017169 | 0.0 | 3.47 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.14 Other | | 0.052 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957869 -389.40041 -389.40041 121.84664 117.86434 46.893635 200.78193 -389.40041 0 957900 -389.40072 -389.40072 -14.835867 -5.9668303 -2.372511 -36.168261 -389.40072 0 958000 -389.40077 -389.40077 -2.2501817 -4.5354688 -2.2420688 0.026992447 -389.40077 0 958100 -389.40078 -389.40078 -2.9229716 -5.92531 -1.4406327 -1.4029722 -389.40078 0 958200 -389.40078 -389.40078 -1.7132545 -0.70639617 -1.2871663 -3.1462011 -389.40078 0 958300 -389.40078 -389.40078 -0.18711413 -0.23529282 -0.18648546 -0.1395641 -389.40078 0 958400 -389.40078 -389.40078 -0.30884111 0.31004094 -0.57502723 -0.66153704 -389.40078 0 958500 -389.40079 -389.40079 -0.078168443 0.0028903479 -0.10768992 -0.12970576 -389.40079 0 958600 -389.40079 -389.40079 0.0020113107 0.02249292 -0.02220719 0.0057482019 -389.40079 0 958602 -389.40079 -389.40079 0.084485274 0.055723834 0.12170784 0.076024145 -389.40079 0 Loop time of 0.504423 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400409622 -389.400785245 -389.400785245 Force two-norm initial, final = 0.283856 0.000186951 Force max component initial, final = 0.238459 0.000144593 Final line search alpha, max atom move = 1 0.000144593 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41238 | 0.41238 | 0.41238 | 0.0 | 81.75 Neigh | 0.020772 | 0.020772 | 0.020772 | 0.0 | 4.12 Comm | 0.017365 | 0.017365 | 0.017365 | 0.0 | 3.44 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.13 Other | | 0.05309 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958602 -389.40898 -389.40898 48.62908 32.358269 40.780503 72.748466 -389.40898 0 958700 -389.40902 -389.40902 -0.2185494 -0.385951 -0.022118318 -0.24757888 -389.40902 0 958800 -389.40902 -389.40902 -0.1667287 -0.13441397 -0.27752486 -0.088247273 -389.40902 0 958900 -389.40902 -389.40902 -0.28051822 -0.46139009 -0.26771957 -0.112445 -389.40902 0 959000 -389.40902 -389.40902 -0.18221997 -0.19954642 -0.1914212 -0.15569227 -389.40902 0 959100 -389.40902 -389.40902 -0.00051721011 0.00074989797 -0.00093063037 -0.0013708979 -389.40902 0 959128 -389.40902 -389.40902 -2.8499539e-06 -1.5530191e-06 -8.4862975e-06 1.4894548e-06 -389.40902 0 Loop time of 0.334791 on 1 procs for 526 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408976419 -389.40902358 -389.40902358 Force two-norm initial, final = 0.106912 5.34919e-08 Force max component initial, final = 0.086419 1.28389e-08 Final line search alpha, max atom move = 1 1.28389e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27932 | 0.27932 | 0.27932 | 0.0 | 83.43 Neigh | 0.0077472 | 0.0077472 | 0.0077472 | 0.0 | 2.31 Comm | 0.011484 | 0.011484 | 0.011484 | 0.0 | 3.43 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.14 Other | | 0.03568 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 959128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959128 -389.4051 -389.4051 -15.830128 -56.250906 31.968942 -23.20842 -389.4051 0 959200 -389.40511 -389.40511 -0.071888239 -0.067180361 -0.045626049 -0.10285831 -389.40511 0 959300 -389.40511 -389.40511 -0.017185424 -0.01544578 -0.016789998 -0.019320495 -389.40511 0 959400 -389.40511 -389.40511 -0.0103389 -0.0097255622 -0.0085347702 -0.012756367 -389.40511 0 959500 -389.40511 -389.40511 0.00011210877 -0.0027720437 -0.0042978635 0.0074062335 -389.40511 0 959600 -389.40511 -389.40511 -9.7380425e-07 -1.2618885e-06 -2.0561837e-06 3.9665944e-07 -389.40511 0 959700 -389.40511 -389.40511 2.3403074e-09 2.9497908e-09 4.6667115e-09 -5.9558003e-10 -389.40511 0 959759 -389.40511 -389.40511 -6.6290187e-10 7.2109679e-10 -1.4482652e-09 -1.2615372e-09 -389.40511 0 Loop time of 0.37606 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405103442 -389.405111543 -389.405111543 Force two-norm initial, final = 0.0817265 3.64002e-12 Force max component initial, final = 0.0668268 1.72039e-12 Final line search alpha, max atom move = 1 1.72039e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3203 | 0.3203 | 0.3203 | 0.0 | 85.17 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.20 Comm | 0.012806 | 0.012806 | 0.012806 | 0.0 | 3.41 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.15 Other | | 0.04154 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959759 -389.38506 -389.38506 -54.962333 -98.124529 21.263462 -88.025933 -389.38506 0 959800 -389.38511 -389.38511 -0.10302726 0.39547046 -0.30722752 -0.39732473 -389.38511 0 959900 -389.38512 -389.38512 -0.51596754 -0.35070373 -0.45862941 -0.73856948 -389.38512 0 960000 -389.38512 -389.38512 -0.029512553 -0.11909984 -0.11150421 0.14206639 -389.38512 0 960100 -389.38512 -389.38512 -0.056566032 -0.038599855 -0.063974486 -0.067123754 -389.38512 0 960200 -389.38512 -389.38512 -0.0012708555 -0.0021021311 -0.00094282856 -0.00076760683 -389.38512 0 960225 -389.38512 -389.38512 -0.00025590442 -0.00035763985 -0.0015972114 0.0011871379 -389.38512 0 Loop time of 0.304183 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385061812 -389.38512039 -389.38512039 Force two-norm initial, final = 0.158968 2.45221e-06 Force max component initial, final = 0.11657 1.8971e-06 Final line search alpha, max atom move = 1 1.8971e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25582 | 0.25582 | 0.25582 | 0.0 | 84.10 Neigh | 0.0038464 | 0.0038464 | 0.0038464 | 0.0 | 1.26 Comm | 0.010231 | 0.010231 | 0.010231 | 0.0 | 3.36 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.15 Other | | 0.03375 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960225 -389.34529 -389.34529 -63.391307 -116.40981 4.1141634 -77.878272 -389.34529 0 960300 -389.34544 -389.34544 1.4922266 -1.9878834 1.0044099 5.4601534 -389.34544 0 960400 -389.34544 -389.34544 0.25370531 0.4365893 0.31455568 0.0099709597 -389.34544 0 960500 -389.34544 -389.34544 0.0014000331 0.0015962653 0.0013832468 0.0012205872 -389.34544 0 960514 -389.34544 -389.34544 -0.00029850451 0.00014195212 -0.00024202506 -0.00079544061 -389.34544 0 Loop time of 0.179425 on 1 procs for 289 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345290846 -389.345437335 -389.345437335 Force two-norm initial, final = 0.171978 1.05081e-06 Force max component initial, final = 0.13828 9.4486e-07 Final line search alpha, max atom move = 1 9.4486e-07 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1511 | 0.1511 | 0.1511 | 0.0 | 84.21 Neigh | 0.0024812 | 0.0024812 | 0.0024812 | 0.0 | 1.38 Comm | 0.0061018 | 0.0061018 | 0.0061018 | 0.0 | 3.40 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.15 Other | | 0.01942 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960514 -389.28008 -389.28008 -3.742612 -112.55879 -1.3047224 102.63568 -389.28008 0 960600 -389.28102 -389.28102 6.7737541 8.2538736 2.5272347 9.5401539 -389.28102 0 960700 -389.28102 -389.28102 1.0421286 0.27704666 0.31198696 2.5373522 -389.28102 0 960800 -389.28102 -389.28102 0.37767867 0.75280009 -0.079476317 0.45971224 -389.28102 0 960900 -389.28102 -389.28102 0.0011635353 0.0013299144 -0.0021699704 0.0043306619 -389.28102 0 961000 -389.28102 -389.28102 0.0030248266 0.0011709246 0.00073071843 0.0071728368 -389.28102 0 961084 -389.28102 -389.28102 -0.0002556456 -0.00048224349 0.00038037175 -0.00066506505 -389.28102 0 Loop time of 0.358257 on 1 procs for 570 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280083347 -389.281023126 -389.281023126 Force two-norm initial, final = 0.214932 1.16631e-06 Force max component initial, final = 0.133693 7.89834e-07 Final line search alpha, max atom move = 1 7.89834e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29691 | 0.29691 | 0.29691 | 0.0 | 82.88 Neigh | 0.010961 | 0.010961 | 0.010961 | 0.0 | 3.06 Comm | 0.012348 | 0.012348 | 0.012348 | 0.0 | 3.45 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.14 Other | | 0.03745 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961084 -389.19034 -389.19034 95.592498 -34.613707 14.938477 306.45272 -389.19034 0 961100 -389.19285 -389.19285 -60.454603 -49.473982 -7.2225778 -124.66725 -389.19285 0 961200 -389.19305 -389.19305 -3.6338211 -5.503845 -4.1566916 -1.2409267 -389.19305 0 961300 -389.19306 -389.19306 -3.3156298 -0.35992658 -4.5366088 -5.0503539 -389.19306 0 961400 -389.19306 -389.19306 -1.4319878 -1.5437798 -0.28115012 -2.4710334 -389.19306 0 961500 -389.19307 -389.19307 0.50080392 0.13066413 0.34888425 1.0228634 -389.19307 0 961600 -389.19307 -389.19307 0.90088003 2.0456206 0.73757677 -0.080557317 -389.19307 0 961700 -389.19307 -389.19307 0.23549221 0.14810928 0.3717481 0.18661926 -389.19307 0 961800 -389.19307 -389.19307 0.059709186 0.01933569 0.078685175 0.081106693 -389.19307 0 961900 -389.19307 -389.19307 -0.00016113155 -0.00015063988 -0.00016932532 -0.00016342946 -389.19307 0 962000 -389.19307 -389.19307 -2.4601532e-06 -1.6383951e-06 -3.06072e-06 -2.6813445e-06 -389.19307 0 962100 -389.19307 -389.19307 2.3768095e-08 2.0104119e-08 1.9467743e-08 3.1732423e-08 -389.19307 0 962200 -389.19307 -389.19307 -1.2212382e-09 1.8650901e-08 -1.4216254e-08 -8.0983613e-09 -389.19307 0 962247 -389.19307 -389.19307 -5.4662151e-10 1.6001178e-09 -2.089143e-09 -1.1508393e-09 -389.19307 0 Loop time of 0.745531 on 1 procs for 1163 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190343889 -389.193067807 -389.193067807 Force two-norm initial, final = 0.413299 5.55508e-12 Force max component initial, final = 0.364 2.48165e-12 Final line search alpha, max atom move = 1 2.48165e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61579 | 0.61579 | 0.61579 | 0.0 | 82.60 Neigh | 0.023772 | 0.023772 | 0.023772 | 0.0 | 3.19 Comm | 0.025253 | 0.025253 | 0.025253 | 0.0 | 3.39 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.03 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.15 Other | | 0.07944 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14651 ave 14651 max 14651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14651 Ave neighs/atom = 126.302 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962247 -389.0838 -389.0838 240.97395 134.77416 60.841237 527.30645 -389.0838 0 962300 -389.08908 -389.08908 38.675783 81.417234 -13.507257 48.117373 -389.08908 0 962400 -389.08919 -389.08919 -1.7150637 -2.5133971 -3.4431938 0.81139969 -389.08919 0 962500 -389.0892 -389.0892 -2.0638565 -2.1212727 -3.4227374 -0.6475594 -389.0892 0 962600 -389.0892 -389.0892 1.2720569 1.3962141 1.8824615 0.53749527 -389.0892 0 962700 -389.0892 -389.0892 0.14045768 0.1428149 0.13478637 0.14377177 -389.0892 0 962800 -389.0892 -389.0892 0.011358423 0.015031453 0.012496191 0.006547623 -389.0892 0 962900 -389.0892 -389.0892 0.00063147449 0.00043351855 0.0011669156 0.00029398935 -389.0892 0 963000 -389.0892 -389.0892 6.9769778e-07 6.5013909e-07 7.5213964e-07 6.9081461e-07 -389.0892 0 963100 -389.0892 -389.0892 8.9642029e-09 1.0421116e-08 6.5052286e-09 9.966264e-09 -389.0892 0 963200 -389.0892 -389.0892 -1.6306699e-09 -1.8026854e-09 -1.4002831e-09 -1.6890413e-09 -389.0892 0 963239 -389.0892 -389.0892 1.372405e-09 3.0486085e-09 -6.9597872e-10 1.7645851e-09 -389.0892 0 Loop time of 0.649412 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083803548 -389.089200572 -389.089200572 Force two-norm initial, final = 0.701352 4.36001e-12 Force max component initial, final = 0.62644 3.62375e-12 Final line search alpha, max atom move = 1 3.62375e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53704 | 0.53704 | 0.53704 | 0.0 | 82.70 Neigh | 0.018328 | 0.018328 | 0.018328 | 0.0 | 2.82 Comm | 0.02259 | 0.02259 | 0.02259 | 0.0 | 3.48 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.14 Other | | 0.07035 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963239 -388.97072 -388.97072 348.0879 267.52171 94.842697 681.89929 -388.97072 0 963300 -388.97832 -388.97832 -3.7744189 -19.21405 -13.6563 21.547093 -388.97832 0 963400 -388.9784 -388.9784 -0.16228259 -0.20376906 -0.11496621 -0.16811251 -388.9784 0 963500 -388.9784 -388.9784 -0.094991284 -0.16117184 -0.095450847 -0.028351164 -388.9784 0 963600 -388.9784 -388.9784 0.10706544 0.16392971 0.10152714 0.055739463 -388.9784 0 963700 -388.9784 -388.9784 0.00035538145 -0.044894279 0.0066505453 0.039309878 -388.9784 0 963800 -388.9784 -388.9784 -7.2406502e-06 -3.3615609e-05 7.6426449e-05 -6.4532791e-05 -388.9784 0 963900 -388.9784 -388.9784 -3.6402945e-08 3.4175425e-07 -4.3639929e-05 4.3188966e-05 -388.9784 0 964000 -388.9784 -388.9784 7.4606615e-08 -6.1108347e-07 7.8440189e-07 5.0501424e-08 -388.9784 0 964100 -388.9784 -388.9784 2.2834236e-10 -2.9470781e-09 1.4191168e-09 2.2129884e-09 -388.9784 0 964200 -388.9784 -388.9784 2.617283e-09 3.4804431e-09 2.5156152e-09 1.8557905e-09 -388.9784 0 964201 -388.9784 -388.9784 -2.308253e-09 2.4587028e-09 -1.8635164e-09 -7.5199453e-09 -388.9784 0 Loop time of 0.587362 on 1 procs for 962 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 = -388.97072011 -388.978403532 -388.978403532 Force two-norm initial, final = 0.930837 9.7044e-12 Force max component initial, final = 0.810425 8.9377e-12 Final line search alpha, max atom move = 1 8.9377e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48467 | 0.48467 | 0.48467 | 0.0 | 82.52 Neigh | 0.018556 | 0.018556 | 0.018556 | 0.0 | 3.16 Comm | 0.020363 | 0.020363 | 0.020363 | 0.0 | 3.47 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.03 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.14 Other | | 0.06281 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964201 -388.85806 -388.85806 399.80033 313.06036 118.88106 767.45956 -388.85806 0 964300 -388.86756 -388.86756 5.1605361 8.2971255 2.8318828 4.3525999 -388.86756 0 964400 -388.86758 -388.86758 3.3109385 2.7463512 3.3128299 3.8736345 -388.86758 0 964500 -388.86759 -388.86759 2.9236914 1.3152421 5.1152586 2.3405734 -388.86759 0 964600 -388.86762 -388.86762 -8.1904179 -7.2964748 -4.6367068 -12.638072 -388.86762 0 964700 -388.86762 -388.86762 -0.066479372 0.068377062 -0.14789364 -0.11992154 -388.86762 0 964800 -388.86762 -388.86762 0.0020184594 0.0022315325 0.0023514802 0.0014723655 -388.86762 0 964900 -388.86762 -388.86762 5.795517e-05 -0.00010795084 0.00037979096 -9.7974617e-05 -388.86762 0 965000 -388.86762 -388.86762 -1.9693788e-08 2.2837347e-07 -1.092132e-07 -1.7824163e-07 -388.86762 0 965096 -388.86762 -388.86762 3.0950461e-09 1.394617e-09 2.9100897e-09 4.9804315e-09 -388.86762 0 Loop time of 0.602386 on 1 procs for 895 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.858064098 -388.867621643 -388.867621643 Force two-norm initial, final = 1.04955 8.03012e-12 Force max component initial, final = 0.912615 5.92273e-12 Final line search alpha, max atom move = 1 5.92273e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48576 | 0.48576 | 0.48576 | 0.0 | 80.64 Neigh | 0.03054 | 0.03054 | 0.03054 | 0.0 | 5.07 Comm | 0.021254 | 0.021254 | 0.021254 | 0.0 | 3.53 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.14 Other | | 0.06388 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965096 -388.75264 -388.75264 434.12452 344.74583 143.47926 814.14848 -388.75264 0 965100 -388.75903 -388.75903 -292.80129 -752.35864 -684.33295 558.28773 -388.75903 0 965200 -388.7634 -388.7634 15.087033 32.214223 16.699843 -3.6529671 -388.7634 0 965300 -388.76348 -388.76348 5.0234421 9.1107581 9.3237461 -3.3641778 -388.76348 0 965400 -388.76353 -388.76353 3.9026981 6.6402196 8.3094889 -3.2416142 -388.76353 0 965500 -388.76358 -388.76358 4.6687228 1.3754337 7.5867585 5.0439761 -388.76358 0 965600 -388.76359 -388.76359 2.520613 -0.61870189 4.825679 3.354862 -388.76359 0 965700 -388.76359 -388.76359 2.5583643 5.1942184 2.874327 -0.39345259 -388.76359 0 965800 -388.76359 -388.76359 6.5688436 11.310832 1.1709782 7.2247209 -388.76359 0 965900 -388.76359 -388.76359 -0.00047701232 0.0037522254 -0.0058113231 0.00062806075 -388.76359 0 966000 -388.76359 -388.76359 -0.00077444475 0.0029087193 -0.00094467186 -0.0042873817 -388.76359 0 966100 -388.76359 -388.76359 -3.8949563e-06 1.9469329e-06 -8.0572741e-06 -5.5745278e-06 -388.76359 0 966200 -388.76359 -388.76359 2.7641965e-06 2.5225746e-06 2.8792497e-06 2.8907654e-06 -388.76359 0 966300 -388.76359 -388.76359 -6.0679812e-08 -6.1989416e-08 -6.1449219e-08 -5.8600802e-08 -388.76359 0 966400 -388.76359 -388.76359 -5.4247281e-10 -8.3567219e-09 5.2682475e-09 1.4610559e-09 -388.76359 0 966429 -388.76359 -388.76359 3.4569439e-09 7.6986541e-09 3.366895e-09 -6.9471735e-10 -388.76359 0 Loop time of 0.981695 on 1 procs for 1333 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.752637539 -388.763594383 -388.763594383 Force two-norm initial, final = 1.11747 1.11902e-11 Force max component initial, final = 0.968794 9.16874e-12 Final line search alpha, max atom move = 1 9.16874e-12 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74595 | 0.74595 | 0.74595 | 0.0 | 75.99 Neigh | 0.10033 | 0.10033 | 0.10033 | 0.0 | 10.22 Comm | 0.036594 | 0.036594 | 0.036594 | 0.0 | 3.73 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.05 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.13 Other | | 0.09706 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 286 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966429 -388.6591 -388.6591 431.37288 340.23465 158.57263 795.31136 -388.6591 0 966500 -388.67097 -388.67097 42.514729 24.835675 93.233181 9.4753311 -388.67097 0 966600 -388.67124 -388.67124 2.0633887 2.0477593 3.1321061 1.0103009 -388.67124 0 966700 -388.67124 -388.67124 0.064714082 0.16159986 0.34873397 -0.31619158 -388.67124 0 966800 -388.67124 -388.67124 0.10280222 0.054934595 0.30285117 -0.049379104 -388.67124 0 966900 -388.67124 -388.67124 0.00022951132 0.011358382 -0.0034711015 -0.0071987461 -388.67124 0 967000 -388.67124 -388.67124 1.8724749e-06 -9.3505884e-06 5.9586621e-05 -4.4618608e-05 -388.67124 0 967100 -388.67124 -388.67124 1.2827231e-07 1.1858981e-06 -2.091627e-07 -5.9191842e-07 -388.67124 0 967200 -388.67124 -388.67124 -9.4172515e-09 -2.2320182e-08 4.0359936e-09 -9.9675662e-09 -388.67124 0 967300 -388.67124 -388.67124 1.671906e-08 1.8185212e-08 1.9634845e-08 1.2337123e-08 -388.67124 0 967400 -388.67124 -388.67124 4.4423301e-09 7.8121622e-09 6.2544635e-09 -7.3963548e-10 -388.67124 0 967462 -388.67124 -388.67124 -2.2211054e-09 -2.5119132e-09 6.5935662e-10 -4.8107595e-09 -388.67124 0 Loop time of 0.652449 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.659104949 -388.671237506 -388.671237506 Force two-norm initial, final = 1.0942 6.76534e-12 Force max component initial, final = 0.947128 5.72893e-12 Final line search alpha, max atom move = 1 5.72893e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53033 | 0.53033 | 0.53033 | 0.0 | 81.28 Neigh | 0.030478 | 0.030478 | 0.030478 | 0.0 | 4.67 Comm | 0.022924 | 0.022924 | 0.022924 | 0.0 | 3.51 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.14 Other | | 0.06768 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967462 -388.67134 -388.67134 -0.39381714 -0.0064464316 -0.18642218 -0.98858283 -388.67134 0 967500 -388.67134 -388.67134 -0.026787458 -0.025217996 -0.02591922 -0.029225157 -388.67134 0 967596 -388.67134 -388.67134 -0.0017707328 -0.0031776142 0.00042437779 -0.0025589619 -388.67134 0 Loop time of 0.0732799 on 1 procs for 134 steps with 116 atoms 103.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671343868 -388.671343887 -388.671343887 Force two-norm initial, final = 0.00124104 4.90932e-06 Force max component initial, final = 0.00117841 3.78778e-06 Final line search alpha, max atom move = 1 3.78778e-06 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062618 | 0.062618 | 0.062618 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002459 | 0.002459 | 0.002459 | 0.0 | 3.36 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.02 Modify | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.15 Other | | 0.008079 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967596 -388.58659 -388.58659 456.05791 388.19048 197.10465 782.87861 -388.58659 0 967600 -388.59366 -388.59366 -263.9768 -763.4749 -573.72182 545.26632 -388.59366 0 967700 -388.60137 -388.60137 -33.664561 -56.696419 -54.758316 10.461052 -388.60137 0 967800 -388.60216 -388.60216 -25.091334 -28.376215 -17.584318 -29.313471 -388.60216 0 967900 -388.6026 -388.6026 -22.208817 -16.903413 -25.703154 -24.019885 -388.6026 0 968000 -388.60302 -388.60302 -2.3585097 0.3383032 -1.3187329 -6.0950993 -388.60302 0 968100 -388.60305 -388.60305 -0.04357365 -0.090572557 -0.03529016 -0.004858233 -388.60305 0 968200 -388.60305 -388.60305 0.014358713 0.020827053 0.027291812 -0.0050427258 -388.60305 0 968300 -388.60305 -388.60305 -1.9842015e-06 0.00010022551 3.6857766e-05 -0.00014303588 -388.60305 0 968400 -388.60305 -388.60305 9.2010868e-06 9.1444306e-06 8.9952152e-06 9.4636148e-06 -388.60305 0 968456 -388.60305 -388.60305 1.434118e-08 1.9981583e-08 2.3590312e-08 -5.4835454e-10 -388.60305 0 Loop time of 0.603679 on 1 procs for 860 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 = -388.586585168 -388.603050534 -388.603050534 Force two-norm initial, final = 1.10779 5.83561e-11 Force max component initial, final = 0.933209 2.81643e-11 Final line search alpha, max atom move = 1 2.81643e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42771 | 0.42771 | 0.42771 | 0.0 | 70.85 Neigh | 0.096795 | 0.096795 | 0.096795 | 0.0 | 16.03 Comm | 0.024037 | 0.024037 | 0.024037 | 0.0 | 3.98 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.05429 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 316 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968456 -388.55428 -388.55428 428.70322 432.21766 182.54354 671.34845 -388.55428 0 968500 -388.57284 -388.57284 21.523422 83.376801 -27.478456 8.6719208 -388.57284 0 968600 -388.57579 -388.57579 -12.346009 -24.646622 -8.4530211 -3.9383848 -388.57579 0 968700 -388.57587 -388.57587 6.5234701 13.464076 7.3562573 -1.2499228 -388.57587 0 968800 -388.57597 -388.57597 5.60554 1.5238538 10.989524 4.3032428 -388.57597 0 968900 -388.57605 -388.57605 5.1305578 2.0955088 4.7062221 8.5899426 -388.57605 0 969000 -388.57607 -388.57607 2.5618744 4.6197599 1.9016535 1.1642097 -388.57607 0 969100 -388.57608 -388.57608 3.1363113 5.0540471 0.90732741 3.4475593 -388.57608 0 969200 -388.5761 -388.5761 -2.3889011 -2.158761 -2.8021056 -2.2058367 -388.5761 0 969300 -388.57611 -388.57611 -0.22096065 -0.20958044 1.14807 -1.6013715 -388.57611 0 969400 -388.57611 -388.57611 0.28221033 0.30232024 0.42622873 0.11808201 -388.57611 0 969500 -388.57611 -388.57611 0.0015517957 0.0014112646 0.0011409544 0.002103168 -388.57611 0 969600 -388.57611 -388.57611 0.0011515804 0.00097238634 0.0013305196 0.0011518351 -388.57611 0 969700 -388.57611 -388.57611 5.8798363e-09 -3.7956934e-08 3.8395206e-08 1.7201236e-08 -388.57611 0 969770 -388.57611 -388.57611 4.4451988e-08 4.4049418e-08 3.0432845e-08 5.8873701e-08 -388.57611 0 Loop time of 0.856893 on 1 procs for 1314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.554280078 -388.576107067 -388.576107067 Force two-norm initial, final = 1.00501 9.7037e-11 Force max component initial, final = 0.801443 7.02571e-11 Final line search alpha, max atom move = 1 7.02571e-11 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65009 | 0.65009 | 0.65009 | 0.0 | 75.87 Neigh | 0.092786 | 0.092786 | 0.092786 | 0.0 | 10.83 Comm | 0.03209 | 0.03209 | 0.03209 | 0.0 | 3.74 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.03 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.13 Other | | 0.08062 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 299 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969770 -388.57222 -388.57222 438.86866 499.74709 149.32367 667.53521 -388.57222 0 969800 -388.58317 -388.58317 -6.7228887 12.506175 -11.543023 -21.131819 -388.58317 0 969900 -388.58635 -388.58635 1.1592756 2.4286852 0.69156412 0.35757761 -388.58635 0 970000 -388.58642 -388.58642 -0.89052609 0.50204172 -4.2372 1.06358 -388.58642 0 970100 -388.58642 -388.58642 -0.014357186 0.0021392417 -0.024161909 -0.021048891 -388.58642 0 970200 -388.58642 -388.58642 -8.2768052e-05 -0.00038955242 0.0003271295 -0.00018588123 -388.58642 0 970300 -388.58642 -388.58642 -1.7495643e-05 -1.778795e-05 -1.5849296e-05 -1.8849682e-05 -388.58642 0 970400 -388.58642 -388.58642 -4.8826003e-08 5.3446541e-08 -7.1238011e-08 -1.2868654e-07 -388.58642 0 970500 -388.58642 -388.58642 -3.5087182e-08 -3.9358663e-08 -2.3423883e-08 -4.2479e-08 -388.58642 0 970501 -388.58642 -388.58642 5.2325411e-09 5.9704458e-09 9.2274934e-09 4.9968407e-10 -388.58642 0 Loop time of 0.428906 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.572223465 -388.586423828 -388.586423828 Force two-norm initial, final = 1.03251 1.65227e-11 Force max component initial, final = 0.798666 1.10605e-11 Final line search alpha, max atom move = 1 1.10605e-11 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34115 | 0.34115 | 0.34115 | 0.0 | 79.54 Neigh | 0.029102 | 0.029102 | 0.029102 | 0.0 | 6.79 Comm | 0.015507 | 0.015507 | 0.015507 | 0.0 | 3.62 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.14 Other | | 0.04245 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970501 -388.60415 -388.60415 336.40597 403.14088 89.581906 516.49513 -388.60415 0 970600 -388.60937 -388.60937 36.90486 47.02299 37.184274 26.507316 -388.60937 0 970700 -388.60966 -388.60966 7.1642004 9.8480695 6.0898848 5.5546469 -388.60966 0 970800 -388.60967 -388.60967 0.89706994 -2.1605029 -0.16978272 5.0214954 -388.60967 0 970900 -388.60967 -388.60967 -0.15762295 -0.32665964 -0.13245866 -0.013750559 -388.60967 0 971000 -388.60967 -388.60967 -0.10540204 -0.29557057 0.037904729 -0.058540282 -388.60967 0 971100 -388.60967 -388.60967 -0.16876905 -0.19455745 -0.13877428 -0.17297542 -388.60967 0 971200 -388.60967 -388.60967 -0.045645215 0.070932907 -0.032144797 -0.17572375 -388.60967 0 971300 -388.60967 -388.60967 -0.00021921784 -0.016532035 0.0015063654 0.014368016 -388.60967 0 971400 -388.60967 -388.60967 -4.5206078e-06 -0.00033776853 -0.00028332729 0.00060753399 -388.60967 0 971500 -388.60967 -388.60967 -5.8187251e-06 -5.4171438e-08 -7.0903366e-06 -1.0311667e-05 -388.60967 0 971600 -388.60967 -388.60967 6.5962488e-09 1.0062095e-08 9.1914887e-09 5.3516244e-10 -388.60967 0 971700 -388.60967 -388.60967 2.7822166e-09 4.3793148e-09 -1.9040005e-09 5.8713354e-09 -388.60967 0 971721 -388.60967 -388.60967 1.7158963e-09 7.3686101e-09 6.2053621e-10 -2.8414575e-09 -388.60967 0 Loop time of 0.80269 on 1 procs for 1220 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604152043 -388.609671316 -388.609671316 Force two-norm initial, final = 0.803758 9.7185e-12 Force max component initial, final = 0.618937 8.83535e-12 Final line search alpha, max atom move = 1 8.83535e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60806 | 0.60806 | 0.60806 | 0.0 | 75.75 Neigh | 0.082736 | 0.082736 | 0.082736 | 0.0 | 10.31 Comm | 0.030557 | 0.030557 | 0.030557 | 0.0 | 3.81 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.13 Other | | 0.0801 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 252 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971721 -388.62938 -388.62938 196.0716 245.15807 52.981367 290.07536 -388.62938 0 971800 -388.63082 -388.63082 0.50425553 -2.6177513 2.5026607 1.6278572 -388.63082 0 971900 -388.63082 -388.63082 -0.070993974 0.04220119 -0.21528312 -0.039899992 -388.63082 0 972000 -388.63082 -388.63082 -0.74046377 -1.1680683 -0.68687208 -0.36645094 -388.63082 0 972100 -388.63082 -388.63082 -0.0097422629 0.0021495147 -0.010380796 -0.020995507 -388.63082 0 972200 -388.63082 -388.63082 -0.00011530534 0.0020941349 -0.00087475208 -0.0015652988 -388.63082 0 972300 -388.63082 -388.63082 -2.1804876e-06 8.4147848e-06 -3.7414176e-06 -1.121483e-05 -388.63082 0 972400 -388.63082 -388.63082 -3.8793814e-08 -9.2718597e-08 -1.0365033e-08 -1.3297814e-08 -388.63082 0 972500 -388.63082 -388.63082 6.2906239e-08 6.7679924e-08 7.8426642e-08 4.2612149e-08 -388.63082 0 972557 -388.63082 -388.63082 -3.84688e-10 7.9362021e-13 5.9482485e-10 -1.7496825e-09 -388.63082 0 Loop time of 0.475764 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.629379813 -388.630818473 -388.630818473 Force two-norm initial, final = 0.466176 3.44523e-12 Force max component initial, final = 0.34794 2.09896e-12 Final line search alpha, max atom move = 1 2.09896e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39082 | 0.39082 | 0.39082 | 0.0 | 82.15 Neigh | 0.016452 | 0.016452 | 0.016452 | 0.0 | 3.46 Comm | 0.016924 | 0.016924 | 0.016924 | 0.0 | 3.56 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.15 Other | | 0.05076 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972557 -388.64196 -388.64196 83.828309 100.83531 27.975274 122.67434 -388.64196 0 972600 -388.64221 -388.64221 -5.8653318 -20.002519 12.753961 -10.347437 -388.64221 0 972700 -388.64222 -388.64222 -2.3500685 -1.7027622 -1.1847114 -4.162732 -388.64222 0 972800 -388.64222 -388.64222 -1.6196963 -4.2955032 -0.26201137 -0.30157419 -388.64222 0 972900 -388.64222 -388.64222 -0.57925619 -1.5337441 0.0072267384 -0.21125124 -388.64222 0 973000 -388.64222 -388.64222 0.016386284 -0.069721892 -0.028264667 0.14714541 -388.64222 0 973100 -388.64222 -388.64222 0.0023214515 0.0032595957 0.0019899589 0.0017148 -388.64222 0 973200 -388.64222 -388.64222 -1.2927026e-08 -1.3534359e-07 -4.8789203e-08 1.4535171e-07 -388.64222 0 973300 -388.64222 -388.64222 -3.2468576e-10 8.0341938e-09 -1.2620526e-08 3.6122751e-09 -388.64222 0 973368 -388.64222 -388.64222 1.6129909e-09 2.1731584e-10 1.447722e-10 4.4768846e-09 -388.64222 0 Loop time of 0.460677 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6419589 -388.642222968 -388.642222968 Force two-norm initial, final = 0.196327 6.02769e-12 Force max component initial, final = 0.147212 5.37266e-12 Final line search alpha, max atom move = 1 5.37266e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3853 | 0.3853 | 0.3853 | 0.0 | 83.64 Neigh | 0.0083842 | 0.0083842 | 0.0083842 | 0.0 | 1.82 Comm | 0.015966 | 0.015966 | 0.015966 | 0.0 | 3.47 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.15 Other | | 0.05022 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 973368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973368 -388.64248 -388.64248 1.8727483 2.2596874 0.6386784 2.7198793 -388.64248 0 973400 -388.64248 -388.64248 0.093063879 -0.078846724 0.65910748 -0.30106912 -388.64248 0 973500 -388.64248 -388.64248 0.030895688 0.035146195 0.028936202 0.028604667 -388.64248 0 973600 -388.64248 -388.64248 0.00073366898 0.0021565789 -0.0011608642 0.0012052923 -388.64248 0 973700 -388.64248 -388.64248 -7.3267162e-05 -0.00020222055 -4.255183e-06 -1.3325752e-05 -388.64248 0 973798 -388.64248 -388.64248 -2.0934205e-07 -2.1507746e-07 -2.0016344e-07 -2.1278524e-07 -388.64248 0 Loop time of 0.240107 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.642477788 -388.642477916 -388.642477916 Force two-norm initial, final = 0.00437391 6.36769e-10 Force max component initial, final = 0.00326455 2.58149e-10 Final line search alpha, max atom move = 1 2.58149e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20583 | 0.20583 | 0.20583 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079672 | 0.0079672 | 0.0079672 | 0.0 | 3.32 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.15 Other | | 0.0259 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973798 -388.63132 -388.63132 -81.091678 -98.149626 -27.487953 -117.63746 -388.63132 0 973800 -388.63133 -388.63133 -5.6683947 -3.2605268 -18.433463 4.6888058 -388.63133 0 973900 -388.63156 -388.63156 1.4916709 0.67459954 1.4009801 2.3994329 -388.63156 0 974000 -388.63156 -388.63156 0.12326567 0.016940783 0.060942575 0.29191366 -388.63156 0 974100 -388.63156 -388.63156 0.21059049 0.21506265 0.61938779 -0.20267896 -388.63156 0 974200 -388.63156 -388.63156 0.00037771055 -0.0012071753 0.0010922592 0.0012480478 -388.63156 0 974300 -388.63156 -388.63156 2.4584909e-06 -8.9686441e-06 2.4419073e-05 -8.0749558e-06 -388.63156 0 974400 -388.63156 -388.63156 5.0445743e-06 5.5838074e-06 4.8715946e-06 4.6783208e-06 -388.63156 0 974500 -388.63156 -388.63156 8.1825664e-09 -3.2002927e-09 6.5034975e-09 2.1244494e-08 -388.63156 0 974560 -388.63156 -388.63156 -2.3463249e-09 -1.1256875e-08 -1.1900289e-08 1.6118189e-08 -388.63156 0 Loop time of 0.463622 on 1 procs for 762 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 = -388.63132261 -388.631562791 -388.631562791 Force two-norm initial, final = 0.18947 2.785e-11 Force max component initial, final = 0.141196 1.9345e-11 Final line search alpha, max atom move = 1 1.9345e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3808 | 0.3808 | 0.3808 | 0.0 | 82.14 Neigh | 0.016573 | 0.016573 | 0.016573 | 0.0 | 3.57 Comm | 0.016278 | 0.016278 | 0.016278 | 0.0 | 3.51 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.13 Other | | 0.0492 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974560 -388.60958 -388.60958 -174.87297 -223.27541 -52.99768 -248.34582 -388.60958 0 974600 -388.61064 -388.61064 -3.5907406 -1.7507593 -7.0124176 -2.009045 -388.61064 0 974700 -388.61071 -388.61071 4.4097649 9.2011223 5.3521614 -1.3239891 -388.61071 0 974800 -388.61073 -388.61073 3.2527992 -0.68651344 6.7097795 3.7351317 -388.61073 0 974900 -388.61074 -388.61074 2.4288533 5.31394 0.72895827 1.2436618 -388.61074 0 975000 -388.61074 -388.61074 0.085262731 1.030989 -0.4934857 -0.28171511 -388.61074 0 975072 -388.61074 -388.61074 0.0014008344 -0.0079450006 0.025456571 -0.013309068 -388.61074 0 Loop time of 0.350672 on 1 procs for 512 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609584637 -388.610744045 -388.610744045 Force two-norm initial, final = 0.411387 3.59764e-05 Force max component initial, final = 0.298025 3.05336e-05 Final line search alpha, max atom move = 1 3.05336e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26743 | 0.26743 | 0.26743 | 0.0 | 76.26 Neigh | 0.0367 | 0.0367 | 0.0367 | 0.0 | 10.47 Comm | 0.012909 | 0.012909 | 0.012909 | 0.0 | 3.68 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.15 Other | | 0.03304 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975072 -388.58251 -388.58251 -275.3678 -372.7373 -71.3108 -382.0553 -388.58251 0 975100 -388.58547 -388.58547 -5.0504389 26.599805 -61.12794 19.376818 -388.58547 0 975200 -388.58599 -388.58599 3.2493813 3.0456262 2.4366667 4.2658509 -388.58599 0 975300 -388.58602 -388.58602 4.0718784 4.8250412 0.20134618 7.1892479 -388.58602 0 975400 -388.58604 -388.58604 3.2966946 1.2365832 4.2503595 4.4031409 -388.58604 0 975500 -388.58607 -388.58607 -0.62976974 -0.69063792 0.35287928 -1.5515506 -388.58607 0 975600 -388.58607 -388.58607 -0.50456296 0.045633681 -0.10534669 -1.4539759 -388.58607 0 975700 -388.58607 -388.58607 -0.21480139 -0.27802021 -0.29666781 -0.069716159 -388.58607 0 975800 -388.58607 -388.58607 0.012998083 0.030660588 0.28798281 -0.27964914 -388.58607 0 975900 -388.58607 -388.58607 0.0003615727 -0.010237454 0.01521861 -0.0038964373 -388.58607 0 976000 -388.58607 -388.58607 0.0010811138 -0.011718044 0.0020462628 0.012915122 -388.58607 0 976100 -388.58607 -388.58607 0.0013274166 0.0020451561 0.0024739782 -0.00053688433 -388.58607 0 976200 -388.58607 -388.58607 6.5880811e-05 8.9971968e-05 5.6851708e-05 5.0818758e-05 -388.58607 0 976300 -388.58607 -388.58607 7.4641177e-10 1.7219648e-07 1.0042877e-06 -1.1742449e-06 -388.58607 0 976400 -388.58607 -388.58607 -1.8237787e-09 -6.7801203e-10 -6.6514126e-09 1.8580886e-09 -388.58607 0 976500 -388.58607 -388.58607 -1.7979225e-09 -2.014809e-09 -1.8896996e-09 -1.4892591e-09 -388.58607 0 976521 -388.58607 -388.58607 1.5974785e-10 -7.398908e-11 -5.6796704e-10 1.1211997e-09 -388.58607 0 Loop time of 0.896245 on 1 procs for 1449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.582514593 -388.586074054 -388.586074054 Force two-norm initial, final = 0.65463 2.00816e-12 Force max component initial, final = 0.45829 1.34468e-12 Final line search alpha, max atom move = 1 1.34468e-12 Iterations, force evaluations = 1449 2898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73712 | 0.73712 | 0.73712 | 0.0 | 82.25 Neigh | 0.036612 | 0.036612 | 0.036612 | 0.0 | 4.09 Comm | 0.030119 | 0.030119 | 0.030119 | 0.0 | 3.36 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.03 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.14 Other | | 0.09091 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976521 -388.5615 -388.5615 -373.2125 -457.13754 -121.31898 -541.18098 -388.5615 0 976600 -388.57261 -388.57261 -20.985234 70.43664 2.8244736 -136.21682 -388.57261 0 976700 -388.57297 -388.57297 0.28715426 -1.2299268 -5.1618275 7.2532171 -388.57297 0 976800 -388.57298 -388.57298 1.3629248 -0.98154056 1.6212208 3.4490941 -388.57298 0 976900 -388.57298 -388.57298 0.33884783 2.5926685 -0.29229393 -1.2838311 -388.57298 0 977000 -388.57298 -388.57298 0.17324214 0.15265249 0.14473042 0.2223435 -388.57298 0 977100 -388.57298 -388.57298 -0.10176488 -0.1320911 -0.12940946 -0.043794077 -388.57298 0 977200 -388.57298 -388.57298 0.075933509 0.11659416 0.10644093 0.0047654314 -388.57298 0 977300 -388.57298 -388.57298 0.0022471441 -0.012982786 0.024185424 -0.0044612058 -388.57298 0 977400 -388.57298 -388.57298 0.0058221563 0.0090945345 0.01443143 -0.0060594957 -388.57298 0 977500 -388.57298 -388.57298 6.7763125e-05 -0.00038430043 -0.00059042045 0.0011780103 -388.57298 0 977600 -388.57298 -388.57298 4.6775029e-07 2.390688e-06 2.6260126e-06 -3.6134497e-06 -388.57298 0 977700 -388.57298 -388.57298 4.9977674e-09 3.2283504e-09 7.6484188e-09 4.1165329e-09 -388.57298 0 977800 -388.57298 -388.57298 -4.7135131e-09 -7.0969094e-09 -2.8901767e-09 -4.1534532e-09 -388.57298 0 977805 -388.57298 -388.57298 3.6591893e-09 -1.639352e-09 7.3309947e-09 5.2859253e-09 -388.57298 0 Loop time of 0.783272 on 1 procs for 1284 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 = -388.561498449 -388.57298292 -388.57298292 Force two-norm initial, final = 0.87421 1.1157e-11 Force max component initial, final = 0.648616 8.76914e-12 Final line search alpha, max atom move = 1 8.76914e-12 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64836 | 0.64836 | 0.64836 | 0.0 | 82.78 Neigh | 0.027234 | 0.027234 | 0.027234 | 0.0 | 3.48 Comm | 0.026513 | 0.026513 | 0.026513 | 0.0 | 3.38 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.03 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.13 Other | | 0.0799 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977805 -388.57405 -388.57405 -459.03366 -484.72732 -177.60694 -714.76671 -388.57405 0 977900 -388.59646 -388.59646 -58.69904 -70.153169 -39.494995 -66.448956 -388.59646 0 978000 -388.59737 -388.59737 -3.8027246 1.8218889 -14.0043 0.77423754 -388.59737 0 978100 -388.59741 -388.59741 6.5694848 4.2674338 5.9361836 9.5048371 -388.59741 0 978200 -388.59742 -388.59742 0.95164665 1.9620209 0.93756964 -0.044650602 -388.59742 0 978300 -388.59742 -388.59742 0.40611719 0.50569615 -0.19099259 0.903648 -388.59742 0 978400 -388.59742 -388.59742 0.23756312 0.31497361 0.0014629921 0.39625277 -388.59742 0 978500 -388.59742 -388.59742 0.23292434 0.38537965 0.025119782 0.2882736 -388.59742 0 978600 -388.59742 -388.59742 0.0042928229 0.0047056922 0.0048287154 0.0033440611 -388.59742 0 978700 -388.59742 -388.59742 1.4518665e-05 1.6188798e-05 9.807207e-06 1.7559991e-05 -388.59742 0 978800 -388.59742 -388.59742 -1.8889165e-07 -1.6081687e-05 1.4608585e-05 9.0642682e-07 -388.59742 0 978900 -388.59742 -388.59742 -3.716473e-08 -1.3961524e-08 2.7351652e-07 -3.7104919e-07 -388.59742 0 979000 -388.59742 -388.59742 -1.9779798e-08 -4.4789633e-08 -1.0194842e-08 -4.3549204e-09 -388.59742 0 979078 -388.59742 -388.59742 1.1012672e-08 1.0571761e-08 9.6371933e-09 1.282906e-08 -388.59742 0 Loop time of 0.821834 on 1 procs for 1273 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.574050786 -388.597424649 -388.597424649 Force two-norm initial, final = 1.07486 2.30454e-11 Force max component initial, final = 0.855177 1.53563e-11 Final line search alpha, max atom move = 1 1.53563e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64459 | 0.64459 | 0.64459 | 0.0 | 78.43 Neigh | 0.066415 | 0.066415 | 0.066415 | 0.0 | 8.08 Comm | 0.029381 | 0.029381 | 0.029381 | 0.0 | 3.58 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.14 Other | | 0.08017 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 209 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979078 -388.64688 -388.64688 -475.08489 -434.23698 -222.81374 -768.20397 -388.64688 0 979100 -388.66218 -388.66218 -24.548753 89.226696 -161.76599 -1.1069657 -388.66218 0 979200 -388.66648 -388.66648 19.356981 -0.4035237 5.9454889 52.528978 -388.66648 0 979300 -388.66685 -388.66685 -12.09336 -33.791933 -0.20216161 -2.2859851 -388.66685 0 979400 -388.66702 -388.66702 -0.62946558 0.19861291 1.0533264 -3.1403361 -388.66702 0 979500 -388.66703 -388.66703 0.065536224 -0.37921575 0.83693349 -0.26110907 -388.66703 0 979600 -388.66703 -388.66703 0.20405434 0.2468863 0.11924215 0.24603457 -388.66703 0 979700 -388.66703 -388.66703 0.06036655 0.051430168 0.080485127 0.049184354 -388.66703 0 979800 -388.66703 -388.66703 0.0013646396 -0.020263227 -0.011174978 0.035532123 -388.66703 0 979900 -388.66703 -388.66703 6.1522775e-05 6.1478809e-05 5.2707619e-05 7.0381897e-05 -388.66703 0 980000 -388.66703 -388.66703 1.2650477e-07 1.4907727e-07 9.2623879e-08 1.3781316e-07 -388.66703 0 980038 -388.66703 -388.66703 1.5327634e-11 2.5170668e-09 -2.9592997e-10 -2.1751539e-09 -388.66703 0 Loop time of 0.939809 on 1 procs for 960 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 = -388.646879139 -388.667029668 -388.667029668 Force two-norm initial, final = 1.11559 9.6871e-12 Force max component initial, final = 0.916944 2.99954e-12 Final line search alpha, max atom move = 1 2.99954e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67471 | 0.67471 | 0.67471 | 0.0 | 71.79 Neigh | 0.16171 | 0.16171 | 0.16171 | 0.0 | 17.21 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 2.85 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.09 Other | | 0.07562 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 283 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980038 -388.74798 -388.74798 -464.93179 -364.07907 -200.03143 -830.68487 -388.74798 0 980100 -388.75986 -388.75986 -60.172397 -105.80569 -10.05351 -64.657992 -388.75986 0 980200 -388.76138 -388.76138 -30.012866 -55.880942 -28.17871 -5.978946 -388.76138 0 980300 -388.76178 -388.76178 -8.0910626 -8.3527 -3.4221645 -12.498323 -388.76178 0 980400 -388.76185 -388.76185 -1.5546821 5.3420933 -13.475117 3.4689775 -388.76185 0 980500 -388.76187 -388.76187 -0.12874526 -0.49335309 -0.045153227 0.15227054 -388.76187 0 980600 -388.76187 -388.76187 0.0017325081 -0.019554504 0.0063049734 0.018447055 -388.76187 0 980700 -388.76187 -388.76187 -0.0010963324 -0.0012295153 -0.00083111922 -0.0012283628 -388.76187 0 980800 -388.76187 -388.76187 4.9953937e-06 5.0913822e-06 5.4397876e-06 4.4550113e-06 -388.76187 0 980900 -388.76187 -388.76187 3.6748216e-09 4.5485907e-09 4.1510253e-09 2.3248488e-09 -388.76187 0 980978 -388.76187 -388.76187 5.4693957e-09 2.0269269e-08 4.0117561e-09 -7.8728382e-09 -388.76187 0 Loop time of 0.851468 on 1 procs for 940 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.747983512 -388.761866905 -388.761866905 Force two-norm initial, final = 1.14377 2.74205e-11 Force max component initial, final = 0.99009 2.41315e-11 Final line search alpha, max atom move = 1 2.41315e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64631 | 0.64631 | 0.64631 | 0.0 | 75.90 Neigh | 0.10517 | 0.10517 | 0.10517 | 0.0 | 12.35 Comm | 0.028559 | 0.028559 | 0.028559 | 0.0 | 3.35 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.11 Other | | 0.07035 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 291 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980978 -388.86046 -388.86046 -476.9851 -330.41801 -161.84427 -938.693 -388.86046 0 981000 -388.87263 -388.87263 -129.03999 -137.1954 -82.99762 -166.92694 -388.87263 0 981100 -388.87434 -388.87434 4.8562655 3.8883887 6.5513466 4.1290612 -388.87434 0 981200 -388.87434 -388.87434 -1.2272877 -2.2730669 -2.1318792 0.72308308 -388.87434 0 981300 -388.87434 -388.87434 -1.2049766 -0.89924663 -0.27682647 -2.4388568 -388.87434 0 981400 -388.87435 -388.87435 0.24454299 0.20712993 0.29988762 0.22661141 -388.87435 0 981500 -388.87435 -388.87435 -0.040454752 -0.045321302 -0.038129169 -0.037913784 -388.87435 0 981600 -388.87435 -388.87435 -0.0077584815 -0.011421522 -0.0047230226 -0.0071309004 -388.87435 0 981700 -388.87435 -388.87435 1.5747726e-05 1.7418802e-05 1.5980171e-05 1.3844204e-05 -388.87435 0 981756 -388.87435 -388.87435 -2.0213847e-09 1.0971656e-08 -1.469866e-09 -1.5565944e-08 -388.87435 0 Loop time of 0.798023 on 1 procs for 778 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860464097 -388.874345326 -388.874345326 Force two-norm initial, final = 1.24032 2.00448e-10 Force max component initial, final = 1.11769 5.33521e-11 Final line search alpha, max atom move = 1 5.33521e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61529 | 0.61529 | 0.61529 | 0.0 | 77.10 Neigh | 0.036922 | 0.036922 | 0.036922 | 0.0 | 4.63 Comm | 0.030788 | 0.030788 | 0.030788 | 0.0 | 3.86 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.09 Other | | 0.1142 | | | 14.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981756 -388.98837 -388.98837 -491.70402 -323.91428 -144.44163 -1006.7561 -388.98837 0 981800 -389.00115 -389.00115 95.609856 77.037552 -43.311609 253.10362 -389.00115 0 981900 -389.00215 -389.00215 8.7938134 13.853268 16.012024 -3.4838524 -389.00215 0 982000 -389.00218 -389.00218 2.7605092 6.7733418 0.25126996 1.256916 -389.00218 0 982100 -389.00219 -389.00219 3.3888848 5.5536984 -1.24459 5.857546 -389.00219 0 982200 -389.0022 -389.0022 -0.14530222 -0.23006613 -0.075670024 -0.13017051 -389.0022 0 982300 -389.0022 -389.0022 -0.07212367 -0.12548083 -0.057062055 -0.033828125 -389.0022 0 982400 -389.0022 -389.0022 -0.0018942502 -0.0049892579 -0.00014561035 -0.00054788239 -389.0022 0 982455 -389.0022 -389.0022 0.00081214471 0.0013194125 0.00063688591 0.00048013572 -389.0022 0 Loop time of 1.04041 on 1 procs for 699 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 = -388.988368905 -389.002202106 -389.002202106 Force two-norm initial, final = 1.31227 1.973e-06 Force max component initial, final = 1.19758 1.56784e-06 Final line search alpha, max atom move = 1 1.56784e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.828 | 0.828 | 0.828 | 0.0 | 79.58 Neigh | 0.077858 | 0.077858 | 0.077858 | 0.0 | 7.48 Comm | 0.045826 | 0.045826 | 0.045826 | 0.0 | 4.40 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.08794 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982455 -389.12684 -389.12684 -453.93839 -277.64653 -108.86351 -975.30513 -389.12684 0 982500 -389.13782 -389.13782 -36.172472 -83.958983 -49.599458 25.041025 -389.13782 0 982600 -389.13845 -389.13845 4.3452796 3.653521 8.5771289 0.80518897 -389.13845 0 982700 -389.13846 -389.13846 2.8617081 5.0600281 2.8670716 0.65802445 -389.13846 0 982800 -389.13846 -389.13846 1.571779 1.5703356 2.8404 0.30460149 -389.13846 0 982900 -389.13846 -389.13846 0.60098635 -0.054733987 0.38710509 1.4705879 -389.13846 0 983000 -389.13847 -389.13847 0.28743446 0.092267452 0.089814268 0.68022166 -389.13847 0 983100 -389.13847 -389.13847 0.36789027 0.85580796 0.40236552 -0.15450268 -389.13847 0 983200 -389.13847 -389.13847 0.057048669 0.074389425 0.066729006 0.030027575 -389.13847 0 983300 -389.13847 -389.13847 1.2150749e-05 -0.00047139001 -0.0031493323 0.0036571746 -389.13847 0 983400 -389.13847 -389.13847 -2.105237e-05 0.00019184065 -0.00014380112 -0.00011119665 -389.13847 0 983500 -389.13847 -389.13847 4.8237728e-09 -8.1116715e-07 4.6835192e-07 3.5728655e-07 -389.13847 0 983600 -389.13847 -389.13847 -1.8678861e-08 -1.3003483e-08 -2.2610434e-08 -2.0422667e-08 -389.13847 0 983654 -389.13847 -389.13847 8.0740426e-09 1.4614559e-08 9.7974594e-09 -1.8989028e-10 -389.13847 0 Loop time of 1.35927 on 1 procs for 1199 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.126838252 -389.138466959 -389.138466959 Force two-norm initial, final = 1.25526 2.09947e-11 Force max component initial, final = 1.1591 1.73531e-11 Final line search alpha, max atom move = 1 1.73531e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1222 | 1.1222 | 1.1222 | 0.0 | 82.56 Neigh | 0.095537 | 0.095537 | 0.095537 | 0.0 | 7.03 Comm | 0.044246 | 0.044246 | 0.044246 | 0.0 | 3.26 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.09 Other | | 0.09585 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 104 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983654 -389.26365 -389.26365 -351.83698 -149.89063 -64.552433 -841.06787 -389.26365 0 983700 -389.27153 -389.27153 -3.790316 16.225318 20.336585 -47.932851 -389.27153 0 983800 -389.27207 -389.27207 -0.5530642 -1.5897259 1.4297165 -1.4991833 -389.27207 0 983900 -389.27208 -389.27208 0.91414614 1.4299108 -0.27621265 1.5887403 -389.27208 0 984000 -389.27208 -389.27208 1.078765 2.0102588 1.4083001 -0.18226401 -389.27208 0 984100 -389.27208 -389.27208 -0.0018385925 -0.0023336889 -0.0025106474 -0.00067144104 -389.27208 0 984200 -389.27208 -389.27208 -3.1347978e-05 -2.2286059e-05 -4.9253335e-05 -2.2504541e-05 -389.27208 0 984300 -389.27208 -389.27208 -1.9884896e-07 -1.8573826e-07 -1.5984075e-07 -2.5096788e-07 -389.27208 0 984400 -389.27208 -389.27208 9.3587495e-08 1.1301173e-07 9.7551069e-08 7.019969e-08 -389.27208 0 984500 -389.27208 -389.27208 -5.8361163e-08 -7.8261945e-08 -3.6838123e-08 -5.9983421e-08 -389.27208 0 984519 -389.27208 -389.27208 -7.3976465e-09 -3.4714601e-09 -8.1580238e-09 -1.0563456e-08 -389.27208 0 Loop time of 0.685941 on 1 procs for 865 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263654615 -389.272081065 -389.272081065 Force two-norm initial, final = 1.05897 2.08795e-11 Force max component initial, final = 0.998823 1.2548e-11 Final line search alpha, max atom move = 1 1.2548e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54519 | 0.54519 | 0.54519 | 0.0 | 79.48 Neigh | 0.040395 | 0.040395 | 0.040395 | 0.0 | 5.89 Comm | 0.02351 | 0.02351 | 0.02351 | 0.0 | 3.43 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.14 Other | | 0.07572 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 108 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984519 -389.3847 -389.3847 -213.37426 20.16704 -2.9383564 -657.35147 -389.3847 0 984600 -389.38993 -389.38993 3.1191036 4.4119565 -1.1008862 6.0462406 -389.38993 0 984700 -389.38995 -389.38995 2.0308231 -1.0672271 5.0596179 2.1000784 -389.38995 0 984800 -389.38995 -389.38995 3.3003977 4.4237678 6.0640795 -0.58665407 -389.38995 0 984900 -389.38996 -389.38996 -2.6025927 -4.9334563 1.4765763 -4.3508981 -389.38996 0 985000 -389.38997 -389.38997 -1.6636729 -2.7369147 -2.0978577 -0.15624619 -389.38997 0 985100 -389.38997 -389.38997 -0.96122878 -0.11663673 -0.57247068 -2.1945789 -389.38997 0 985200 -389.38997 -389.38997 -0.29361632 -0.33537777 -0.31164431 -0.23382687 -389.38997 0 985300 -389.38997 -389.38997 -0.061114987 0.012078897 -0.12116518 -0.074258677 -389.38997 0 985400 -389.38997 -389.38997 -0.0047494373 -0.013885642 -0.007301487 0.0069388171 -389.38997 0 985500 -389.38997 -389.38997 -0.0070899372 -0.026867098 -0.010481366 0.016078653 -389.38997 0 985600 -389.38997 -389.38997 -0.002608939 -0.002554827 -0.0026256846 -0.0026463052 -389.38997 0 985700 -389.38997 -389.38997 4.8256764e-06 2.6122573e-06 6.5403719e-06 5.3244001e-06 -389.38997 0 985800 -389.38997 -389.38997 1.874414e-08 -2.2476628e-08 5.7334388e-08 2.1374661e-08 -389.38997 0 985900 -389.38997 -389.38997 -5.4909588e-10 8.8828571e-10 -1.520302e-09 -1.0152714e-09 -389.38997 0 985938 -389.38997 -389.38997 3.1719154e-10 6.4114878e-11 -1.0629939e-09 1.9504536e-09 -389.38997 0 Loop time of 1.16526 on 1 procs for 1419 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384699901 -389.389967212 -389.389967212 Force two-norm initial, final = 0.815889 2.77239e-12 Force max component initial, final = 0.780245 2.31596e-12 Final line search alpha, max atom move = 1 2.31596e-12 Iterations, force evaluations = 1419 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96711 | 0.96711 | 0.96711 | 0.0 | 83.00 Neigh | 0.025485 | 0.025485 | 0.025485 | 0.0 | 2.19 Comm | 0.033761 | 0.033761 | 0.033761 | 0.0 | 2.90 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.12 Other | | 0.1372 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985938 -389.47877 -389.47877 -125.5089 76.855769 32.249048 -485.63153 -389.47877 0 986000 -389.48177 -389.48177 -5.6245262 -6.1842513 -6.277829 -4.4114984 -389.48177 0 986100 -389.48182 -389.48182 0.18676357 0.2972281 0.3541674 -0.091104785 -389.48182 0 986200 -389.48182 -389.48182 -0.032066637 0.1795673 -0.17602131 -0.099745894 -389.48182 0 986300 -389.48182 -389.48182 -0.11562775 -0.084607861 -1.2452525 0.98297712 -389.48182 0 986400 -389.48182 -389.48182 0.087987933 0.074830456 0.13560413 0.053529211 -389.48182 0 986500 -389.48182 -389.48182 1.4412765e-05 -2.2595189e-06 5.0971746e-05 -5.4739338e-06 -389.48182 0 986600 -389.48182 -389.48182 6.7616616e-06 1.924639e-05 -2.4751941e-07 1.2861137e-06 -389.48182 0 986665 -389.48182 -389.48182 -2.8676933e-07 -1.5075039e-06 4.5938e-07 1.8781593e-07 -389.48182 0 Loop time of 0.696254 on 1 procs for 727 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478773604 -389.481822972 -389.481822972 Force two-norm initial, final = 0.611536 1.90172e-09 Force max component initial, final = 0.576258 1.78796e-09 Final line search alpha, max atom move = 1 1.78796e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56769 | 0.56769 | 0.56769 | 0.0 | 81.53 Neigh | 0.025705 | 0.025705 | 0.025705 | 0.0 | 3.69 Comm | 0.018296 | 0.018296 | 0.018296 | 0.0 | 2.63 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.08373 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986665 -389.54191 -389.54191 -78.862587 37.35001 52.044354 -325.98212 -389.54191 0 986700 -389.54334 -389.54334 -18.571878 -3.933698 -28.809549 -22.972388 -389.54334 0 986800 -389.5434 -389.5434 -1.5797987 -2.0686068 -0.8481967 -1.8225925 -389.5434 0 986900 -389.5434 -389.5434 -0.85483467 -1.190693 -0.3325368 -1.0412742 -389.5434 0 987000 -389.5434 -389.5434 -0.3043655 0.10168647 -0.59982009 -0.41496287 -389.5434 0 987100 -389.5434 -389.5434 -4.9847019e-05 -0.019558938 0.015677075 0.0037323225 -389.5434 0 987102 -389.5434 -389.5434 0.0055919294 0.0059772896 0.0054760091 0.0053224895 -389.5434 0 Loop time of 0.332745 on 1 procs for 437 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.541905912 -389.543402903 -389.543402903 Force two-norm initial, final = 0.41291 1.20729e-05 Force max component initial, final = 0.386756 7.08965e-06 Final line search alpha, max atom move = 1 7.08965e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2716 | 0.2716 | 0.2716 | 0.0 | 81.62 Neigh | 0.017347 | 0.017347 | 0.017347 | 0.0 | 5.21 Comm | 0.010828 | 0.010828 | 0.010828 | 0.0 | 3.25 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.13 Other | | 0.03246 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987102 -389.57459 -389.57459 -16.516697 29.104456 64.679347 -143.33389 -389.57459 0 987200 -389.57492 -389.57492 0.50704323 0.96053734 0.61257172 -0.051979376 -389.57492 0 987300 -389.57492 -389.57492 0.22563409 0.293314 0.24378258 0.13980568 -389.57492 0 987400 -389.57492 -389.57492 0.31249412 0.5096966 -0.085045096 0.51283087 -389.57492 0 987500 -389.57492 -389.57492 0.0046375924 -0.004350817 -0.0025956241 0.020859218 -389.57492 0 987600 -389.57492 -389.57492 -4.7012756e-06 1.3263135e-05 4.4629006e-05 -7.1995967e-05 -389.57492 0 987700 -389.57492 -389.57492 -5.0034382e-06 -4.8100576e-06 -4.9362408e-06 -5.2640163e-06 -389.57492 0 987800 -389.57492 -389.57492 -3.939465e-09 -2.385665e-09 -7.4830731e-09 -1.9496567e-09 -389.57492 0 987816 -389.57492 -389.57492 -2.1711772e-08 -1.9575307e-08 -2.2506074e-08 -2.3053935e-08 -389.57492 0 Loop time of 0.719551 on 1 procs for 714 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574592992 -389.574916734 -389.574916734 Force two-norm initial, final = 0.197488 4.49609e-11 Force max component initial, final = 0.170039 2.73541e-11 Final line search alpha, max atom move = 1 2.73541e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63262 | 0.63262 | 0.63262 | 0.0 | 87.92 Neigh | 0.012203 | 0.012203 | 0.012203 | 0.0 | 1.70 Comm | 0.018043 | 0.018043 | 0.018043 | 0.0 | 2.51 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.11 Other | | 0.05579 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 987816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987816 -389.58136 -389.58136 9.2786304 -18.881837 59.579633 -12.861905 -389.58136 0 987900 -389.58136 -389.58136 -0.31901577 -1.2301291 0.42450224 -0.1514205 -389.58136 0 988000 -389.58136 -389.58136 -0.13563211 -0.11031901 -0.39579383 0.099216492 -389.58136 0 988100 -389.58136 -389.58136 -0.028834703 0.0033925379 -0.036419377 -0.053477272 -389.58136 0 988200 -389.58136 -389.58136 -0.010253084 0.0012617691 -0.019550976 -0.012470046 -389.58136 0 988300 -389.58136 -389.58136 -0.00018966616 -0.00019932176 -0.00020095887 -0.00016871786 -389.58136 0 988400 -389.58136 -389.58136 2.5563388e-08 -1.4012195e-07 3.7655744e-07 -1.5974533e-07 -389.58136 0 988477 -389.58136 -389.58136 -7.2818325e-09 -4.6286275e-09 -1.2687171e-08 -4.5296994e-09 -389.58136 0 Loop time of 0.808421 on 1 procs for 661 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.581356196 -389.581361112 -389.581361112 Force two-norm initial, final = 0.0757402 1.7778e-11 Force max component initial, final = 0.0706789 1.50496e-11 Final line search alpha, max atom move = 1 1.50496e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66834 | 0.66834 | 0.66834 | 0.0 | 82.67 Neigh | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.08 Comm | 0.015868 | 0.015868 | 0.015868 | 0.0 | 1.96 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.08 Other | | 0.1228 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988477 -389.57023 -389.57023 -27.066225 -122.16066 34.751021 6.210967 -389.57023 0 988500 -389.57025 -389.57025 0.013912012 -0.056583895 -0.066525175 0.16484511 -389.57025 0 988600 -389.57025 -389.57025 0.00073343385 0.00096361324 0.00059039224 0.00064629608 -389.57025 0 988700 -389.57025 -389.57025 0.00030370432 0.00033835523 0.0004677275 0.00010503023 -389.57025 0 988800 -389.57025 -389.57025 2.9717358e-08 -1.8147453e-07 1.7290304e-07 9.7723569e-08 -389.57025 0 988900 -389.57025 -389.57025 -1.0869292e-09 -9.0250454e-10 -3.8171559e-09 1.4588728e-09 -389.57025 0 988984 -389.57025 -389.57025 -5.6018194e-09 -3.101154e-09 -1.7904874e-08 4.2005702e-09 -389.57025 0 Loop time of 0.370914 on 1 procs for 507 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.570231408 -389.570245976 -389.570245976 Force two-norm initial, final = 0.150867 2.23865e-11 Force max component initial, final = 0.14492 2.1238e-11 Final line search alpha, max atom move = 1 2.1238e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31404 | 0.31404 | 0.31404 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012498 | 0.012498 | 0.012498 | 0.0 | 3.37 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.14 Other | | 0.04378 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988984 -389.5473 -389.5473 -63.336893 -207.75518 8.1228255 9.6216739 -389.5473 0 989000 -389.54733 -389.54733 2.0544317 3.101643 2.251164 0.81048805 -389.54733 0 989100 -389.54733 -389.54733 0.17275789 -0.0081133667 0.25397563 0.2724114 -389.54733 0 989200 -389.54733 -389.54733 0.014171249 0.012336195 0.022598863 0.0075786881 -389.54733 0 989300 -389.54733 -389.54733 0.0016755667 0.00057572912 0.0034963919 0.00095457916 -389.54733 0 989400 -389.54733 -389.54733 0.0021452516 0.0020627845 0.0022089365 0.0021640337 -389.54733 0 989500 -389.54733 -389.54733 2.9101592e-08 4.5113435e-08 4.2436613e-08 -2.4527339e-10 -389.54733 0 989600 -389.54733 -389.54733 -6.2116688e-09 1.8861124e-09 -1.2361526e-08 -8.159593e-09 -389.54733 0 989646 -389.54733 -389.54733 -5.170951e-09 4.0687461e-10 -1.0230102e-08 -5.6896254e-09 -389.54733 0 Loop time of 0.495639 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.5473006 -389.547334214 -389.547334214 Force two-norm initial, final = 0.246908 1.45391e-11 Force max component initial, final = 0.246453 1.21334e-11 Final line search alpha, max atom move = 1 1.21334e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41845 | 0.41845 | 0.41845 | 0.0 | 84.43 Neigh | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.19 Comm | 0.016764 | 0.016764 | 0.016764 | 0.0 | 3.38 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.15 Other | | 0.05862 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 989646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989646 -389.51824 -389.51824 -61.750789 -221.23453 -5.4120567 41.394215 -389.51824 0 989700 -389.5183 -389.5183 0.71513323 0.53000656 0.11748404 1.4979091 -389.5183 0 989800 -389.5183 -389.5183 0.22834812 -0.077931266 0.35537606 0.40759957 -389.5183 0 989900 -389.5183 -389.5183 0.10275593 0.11804163 0.24815128 -0.057925123 -389.5183 0 990000 -389.5183 -389.5183 -0.00016467606 -0.0012235647 -3.099827e-06 0.0007326363 -389.5183 0 990100 -389.5183 -389.5183 -1.8579548e-08 -1.8331697e-06 2.0749764e-06 -2.9754539e-07 -389.5183 0 990200 -389.5183 -389.5183 -5.5418326e-08 -1.08699e-07 -2.8466724e-08 -2.9089256e-08 -389.5183 0 990206 -389.5183 -389.5183 -8.2023747e-10 -7.381855e-11 -2.9145625e-09 5.2766859e-10 -389.5183 0 Loop time of 0.447944 on 1 procs for 560 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518241881 -389.518295525 -389.518295525 Force two-norm initial, final = 0.267366 8.11543e-12 Force max component initial, final = 0.26242 3.45662e-12 Final line search alpha, max atom move = 1 3.45662e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38223 | 0.38223 | 0.38223 | 0.0 | 85.33 Neigh | 0.0017281 | 0.0017281 | 0.0017281 | 0.0 | 0.39 Comm | 0.014077 | 0.014077 | 0.014077 | 0.0 | 3.14 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.15 Other | | 0.04912 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990206 -389.48713 -389.48713 -32.039494 -164.21675 -15.584353 83.682617 -389.48713 0 990300 -389.48722 -389.48722 2.0820178 3.0239972 3.5878446 -0.36578846 -389.48722 0 990400 -389.48722 -389.48722 0.55686399 1.343073 0.032425434 0.29509358 -389.48722 0 990500 -389.48722 -389.48722 0.4294414 0.10391674 0.36148596 0.82292148 -389.48722 0 990600 -389.48722 -389.48722 -0.041595828 0.26469705 -0.34441089 -0.045073647 -389.48722 0 990700 -389.48722 -389.48722 0.0065024746 -0.022214547 0.0031956616 0.038526309 -389.48722 0 990800 -389.48722 -389.48722 0.00030899212 -0.045217042 0.022209734 0.023934284 -389.48722 0 990900 -389.48722 -389.48722 -0.027768793 0.0037150821 -0.091465144 0.004443683 -389.48722 0 991000 -389.48722 -389.48722 4.2917603e-06 7.8210629e-05 -2.415572e-05 -4.1179629e-05 -389.48722 0 991100 -389.48722 -389.48722 2.5663568e-08 6.8502061e-07 -2.5197456e-07 -3.5605535e-07 -389.48722 0 991200 -389.48722 -389.48722 -4.8453457e-09 6.059652e-10 5.073909e-08 -6.5881092e-08 -389.48722 0 991248 -389.48722 -389.48722 -2.7709585e-09 -5.1223746e-09 2.1444161e-09 -5.3349171e-09 -389.48722 0 Loop time of 1.02491 on 1 procs for 1042 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487134496 -389.487222553 -389.487222553 Force two-norm initial, final = 0.220956 9.52804e-12 Force max component initial, final = 0.194771 6.3263e-12 Final line search alpha, max atom move = 1 6.3263e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89186 | 0.89186 | 0.89186 | 0.0 | 87.02 Neigh | 0.006556 | 0.006556 | 0.006556 | 0.0 | 0.64 Comm | 0.033191 | 0.033191 | 0.033191 | 0.0 | 3.24 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.11 Other | | 0.09196 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991248 -389.45807 -389.45807 0.23759726 -79.647039 -29.044197 109.40403 -389.45807 0 991300 -389.45817 -389.45817 -2.7088898 0.4225927 -5.2779863 -3.2712758 -389.45817 0 991400 -389.45817 -389.45817 -0.77772391 -0.24002593 -1.7779209 -0.3152249 -389.45817 0 991500 -389.45817 -389.45817 -1.328407 -0.47174938 -2.621256 -0.89221562 -389.45817 0 991600 -389.45817 -389.45817 -0.11348752 0.29788944 -0.82536104 0.18700903 -389.45817 0 991684 -389.45817 -389.45817 -0.0022983057 -0.00068919711 -0.0007613447 -0.0054443752 -389.45817 0 Loop time of 0.282531 on 1 procs for 436 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45806846 -389.458171261 -389.458171261 Force two-norm initial, final = 0.166721 1.6787e-05 Force max component initial, final = 0.129754 6.45606e-06 Final line search alpha, max atom move = 1 6.45606e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23751 | 0.23751 | 0.23751 | 0.0 | 84.06 Neigh | 0.0051703 | 0.0051703 | 0.0051703 | 0.0 | 1.83 Comm | 0.0093386 | 0.0093386 | 0.0093386 | 0.0 | 3.31 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.14 Other | | 0.03006 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 991684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991684 -389.43446 -389.43446 29.632812 1.3314963 -36.633961 124.2009 -389.43446 0 991700 -389.43454 -389.43454 -5.2515197 -5.4555933 -5.6840856 -4.6148802 -389.43454 0 991800 -389.43456 -389.43456 -0.98272661 -0.049890559 -2.4078018 -0.49048748 -389.43456 0 991900 -389.43456 -389.43456 -0.44173345 0.11531745 -0.95696534 -0.48355246 -389.43456 0 992000 -389.43456 -389.43456 -0.11479169 -0.073403476 -0.19085868 -0.080112917 -389.43456 0 992100 -389.43456 -389.43456 -0.00015625398 0.0020775915 0.0046565074 -0.0072028608 -389.43456 0 992200 -389.43456 -389.43456 -0.00099110435 0.0014158697 -0.0027920668 -0.0015971159 -389.43456 0 992300 -389.43456 -389.43456 -0.00012300639 -0.00022198719 0.0002396899 -0.00038672188 -389.43456 0 992400 -389.43456 -389.43456 -7.9967193e-07 7.1791612e-06 -1.7320563e-06 -7.8461207e-06 -389.43456 0 992443 -389.43456 -389.43456 -9.0449818e-08 -3.2064137e-06 1.4755584e-06 1.4595058e-06 -389.43456 0 Loop time of 0.632372 on 1 procs for 759 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434456496 -389.434563597 -389.434563597 Force two-norm initial, final = 0.155892 5.48843e-09 Force max component initial, final = 0.147302 3.80291e-09 Final line search alpha, max atom move = 1 3.80291e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54468 | 0.54468 | 0.54468 | 0.0 | 86.13 Neigh | 0.010394 | 0.010394 | 0.010394 | 0.0 | 1.64 Comm | 0.016168 | 0.016168 | 0.016168 | 0.0 | 2.56 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.11 Other | | 0.06034 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 992443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992443 -389.41531 -389.41531 45.378211 37.21662 -43.744367 142.66238 -389.41531 0 992500 -389.41543 -389.41543 -1.8423622 -2.8032773 -3.2860929 0.56228371 -389.41543 0 992600 -389.41543 -389.41543 -1.1292117 1.193703 -2.4237335 -2.1576046 -389.41543 0 992700 -389.41544 -389.41544 -0.74558164 -0.50610782 -0.90399219 -0.8266449 -389.41544 0 992800 -389.41544 -389.41544 -0.68711227 0.66331129 1.0755062 -3.8001543 -389.41544 0 992900 -389.41544 -389.41544 0.0010512662 0.00069925278 0.00060310607 0.0018514398 -389.41544 0 993000 -389.41544 -389.41544 0.00011673016 0.0001286248 4.9354148e-05 0.00017221154 -389.41544 0 993100 -389.41544 -389.41544 1.5408566e-07 6.0704314e-07 4.6415294e-07 -6.089391e-07 -389.41544 0 993200 -389.41544 -389.41544 8.8553755e-09 1.1267195e-08 9.1546529e-09 6.1442788e-09 -389.41544 0 993266 -389.41544 -389.41544 -1.6081561e-08 -1.4663631e-08 -4.3199506e-08 9.6184538e-09 -389.41544 0 Loop time of 0.63132 on 1 procs for 823 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415308878 -389.415437848 -389.415437848 Force two-norm initial, final = 0.184157 5.66686e-11 Force max component initial, final = 0.169204 5.12475e-11 Final line search alpha, max atom move = 1 5.12475e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52686 | 0.52686 | 0.52686 | 0.0 | 83.45 Neigh | 0.015912 | 0.015912 | 0.015912 | 0.0 | 2.52 Comm | 0.018087 | 0.018087 | 0.018087 | 0.0 | 2.86 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.12 Other | | 0.06957 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 45 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 : 993266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993266 -389.39827 -389.39827 68.542338 63.428906 -21.966505 164.16461 -389.39827 0 993300 -389.39842 -389.39842 16.869106 25.928489 25.217946 -0.53911625 -389.39842 0 993400 -389.39843 -389.39843 -0.53284668 -1.2851876 -1.0847155 0.77136305 -389.39843 0 993500 -389.39843 -389.39843 -0.93291163 -0.32621879 -1.0929348 -1.3795813 -389.39843 0 993600 -389.39843 -389.39843 -0.23977259 -0.2034652 -0.5841285 0.068275943 -389.39843 0 993700 -389.39843 -389.39843 0.02868036 0.073143936 -0.0031264208 0.016023565 -389.39843 0 993800 -389.39843 -389.39843 0.00049063014 0.0010276017 0.00028233044 0.00016195829 -389.39843 0 993900 -389.39843 -389.39843 3.3596765e-06 5.0944373e-06 3.2561749e-06 1.7284174e-06 -389.39843 0 994000 -389.39843 -389.39843 1.3602117e-08 2.8844118e-07 5.3592583e-08 -3.0122741e-07 -389.39843 0 994076 -389.39843 -389.39843 1.2974857e-08 1.424149e-08 1.2575274e-08 1.2107808e-08 -389.39843 0 Loop time of 0.616161 on 1 procs for 810 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 = -389.398273866 -389.398434845 -389.398434845 Force two-norm initial, final = 0.211912 2.92236e-11 Force max component initial, final = 0.194719 1.68926e-11 Final line search alpha, max atom move = 1 1.68926e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51772 | 0.51772 | 0.51772 | 0.0 | 84.02 Neigh | 0.021782 | 0.021782 | 0.021782 | 0.0 | 3.54 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 2.91 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.13 Other | | 0.0578 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 994076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994076 -389.38224 -389.38224 25.271471 -75.948903 6.0146703 145.74865 -389.38224 0 994100 -389.38234 -389.38234 0.85985901 4.4265671 2.0544463 -3.9014364 -389.38234 0 994200 -389.38236 -389.38236 -1.1788892 -1.6611262 -1.3823642 -0.49317732 -389.38236 0 994300 -389.38237 -389.38237 -1.1587316 -1.0796878 -1.2684589 -1.1280481 -389.38237 0 994400 -389.38237 -389.38237 -0.38705932 -0.055856457 -0.32862233 -0.77669918 -389.38237 0 994500 -389.38237 -389.38237 -0.0028653801 0.018883321 -0.083257728 0.055778267 -389.38237 0 994600 -389.38237 -389.38237 -0.00038433941 -0.00040132691 0.0010564444 -0.0018081357 -389.38237 0 994639 -389.38237 -389.38237 2.1669178e-06 6.91781e-06 -8.2976055e-07 4.12704e-07 -389.38237 0 Loop time of 0.473355 on 1 procs for 563 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382242926 -389.382366531 -389.382366531 Force two-norm initial, final = 0.195823 1.88753e-08 Force max component initial, final = 0.172891 8.20749e-09 Final line search alpha, max atom move = 1 8.20749e-09 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37855 | 0.37855 | 0.37855 | 0.0 | 79.97 Neigh | 0.013835 | 0.013835 | 0.013835 | 0.0 | 2.92 Comm | 0.02824 | 0.02824 | 0.02824 | 0.0 | 5.97 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.11 Other | | 0.05213 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 994639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994639 -389.36912 -389.36912 57.209658 -41.391071 35.292321 177.72772 -389.36912 0 994700 -389.3693 -389.3693 -0.26430579 -0.57231031 -0.21421328 -0.0063937768 -389.3693 0 994800 -389.3693 -389.3693 -0.14764576 -0.10659211 -0.37245579 0.036110623 -389.3693 0 994900 -389.3693 -389.3693 -0.15598923 0.21611823 -0.16880015 -0.51528577 -389.3693 0 995000 -389.3693 -389.3693 -0.29472014 -0.3051155 -0.29872805 -0.28031686 -389.3693 0 995100 -389.3693 -389.3693 -0.0033588835 -0.0083793913 -0.010092366 0.0083951065 -389.3693 0 995200 -389.3693 -389.3693 -0.00043621114 -0.0018385888 0.0014177905 -0.00088783508 -389.3693 0 995300 -389.3693 -389.3693 -4.0282905e-07 -1.8347901e-06 6.265675e-07 -2.6453265e-10 -389.3693 0 995400 -389.3693 -389.3693 -9.9693204e-07 -6.9793488e-07 -1.366173e-06 -9.2668828e-07 -389.3693 0 995500 -389.3693 -389.3693 -7.1741859e-10 8.9053831e-09 -3.7622603e-10 -1.0681413e-08 -389.3693 0 995600 -389.3693 -389.3693 -1.8167984e-09 -1.2093337e-09 -1.9681009e-09 -2.2729606e-09 -389.3693 0 995606 -389.3693 -389.3693 2.810626e-09 -2.6506342e-10 3.1066867e-09 5.5902546e-09 -389.3693 0 Loop time of 0.653792 on 1 procs for 967 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3691182 -389.369301834 -389.369301834 Force two-norm initial, final = 0.221467 7.706e-12 Force max component initial, final = 0.210835 6.63072e-12 Final line search alpha, max atom move = 1 6.63072e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55001 | 0.55001 | 0.55001 | 0.0 | 84.13 Neigh | 0.012607 | 0.012607 | 0.012607 | 0.0 | 1.93 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 3.27 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.14 Other | | 0.06873 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 995606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995606 -389.36241 -389.36241 85.964346 -0.93195048 42.043947 216.78104 -389.36241 0 995700 -389.36269 -389.36269 -8.5993764 -9.300444 -7.193576 -9.304109 -389.36269 0 995800 -389.36269 -389.36269 -0.67663722 -0.37066166 -0.49146102 -1.167789 -389.36269 0 995900 -389.3627 -389.3627 -1.4022524 -0.2432881 -2.397489 -1.5659801 -389.3627 0 996000 -389.3627 -389.3627 0.0049670912 0.0080579665 -0.0039482695 0.010791577 -389.3627 0 996100 -389.3627 -389.3627 5.6308614e-05 0.0002439421 -0.00020949075 0.00013447449 -389.3627 0 996200 -389.3627 -389.3627 7.4819859e-07 -5.2678207e-06 8.3354169e-06 -8.2300047e-07 -389.3627 0 996300 -389.3627 -389.3627 -6.3868644e-08 -7.9763673e-08 -4.2792558e-08 -6.9049702e-08 -389.3627 0 996400 -389.3627 -389.3627 -2.5974538e-09 -4.2419005e-09 -3.0186845e-09 -5.3177647e-10 -389.3627 0 996498 -389.3627 -389.3627 -2.2397311e-10 2.5304484e-10 -4.825783e-10 -4.4238586e-10 -389.3627 0 Loop time of 0.614239 on 1 procs for 892 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362406132 -389.362695199 -389.362695199 Force two-norm initial, final = 0.263235 1.23183e-12 Force max component initial, final = 0.257187 5.7265e-13 Final line search alpha, max atom move = 1 5.7265e-13 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49764 | 0.49764 | 0.49764 | 0.0 | 81.02 Neigh | 0.020944 | 0.020944 | 0.020944 | 0.0 | 3.41 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 3.30 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.13 Other | | 0.07443 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 61 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996498 -389.36408 -389.36408 120.88007 61.43084 45.169588 256.03979 -389.36408 0 996500 -389.36412 -389.36412 -5.9054965 -2.8074224 -4.3122421 -10.596825 -389.36412 0 996600 -389.36452 -389.36452 -0.13219175 -0.22745189 -0.27029492 0.10117157 -389.36452 0 996700 -389.36452 -389.36452 -0.82121364 -0.90511482 -1.1258422 -0.43268394 -389.36452 0 996800 -389.36452 -389.36452 -0.053192942 -0.031290739 -0.040592814 -0.087695275 -389.36452 0 996900 -389.36452 -389.36452 0.00029812508 -0.00040035939 0.0024958862 -0.0012011515 -389.36452 0 997000 -389.36452 -389.36452 6.3204664e-08 -7.1315455e-06 1.7024846e-06 5.6186749e-06 -389.36452 0 997100 -389.36452 -389.36452 -1.3690472e-08 -1.9220587e-07 2.398787e-07 -8.8744247e-08 -389.36452 0 997199 -389.36452 -389.36452 -1.5253837e-09 -1.3828123e-09 2.0742112e-09 -5.2675499e-09 -389.36452 0 Loop time of 0.434039 on 1 procs for 701 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364081842 -389.364523341 -389.364523341 Force two-norm initial, final = 0.318451 1.0317e-11 Force max component initial, final = 0.303808 6.24957e-12 Final line search alpha, max atom move = 1 6.24957e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35853 | 0.35853 | 0.35853 | 0.0 | 82.60 Neigh | 0.014871 | 0.014871 | 0.014871 | 0.0 | 3.43 Comm | 0.014677 | 0.014677 | 0.014677 | 0.0 | 3.38 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.14 Other | | 0.04526 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997199 -389.37242 -389.37242 177.4296 148.91579 51.119276 332.25374 -389.37242 0 997200 -389.37247 -389.37247 -56.451746 -74.400133 -139.18699 44.231888 -389.37247 0 997300 -389.37332 -389.37332 -7.9726792 -11.795889 -4.106784 -8.0153648 -389.37332 0 997400 -389.37333 -389.37333 -2.5863154 -0.19332138 -5.6968389 -1.8687859 -389.37333 0 997500 -389.37333 -389.37333 -2.0647219 -2.8797468 -2.8965001 -0.41791883 -389.37333 0 997600 -389.37333 -389.37333 0.15994489 0.16256663 0.18774635 0.12952168 -389.37333 0 997700 -389.37333 -389.37333 0.25033542 0.1850456 0.10818562 0.45777504 -389.37333 0 997728 -389.37333 -389.37333 0.10362589 0.088001352 0.13246131 0.090415005 -389.37333 0 Loop time of 0.41776 on 1 procs for 529 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372421565 -389.373332038 -389.373332038 Force two-norm initial, final = 0.438532 0.000241152 Force max component initial, final = 0.394327 0.000157294 Final line search alpha, max atom move = 1 0.000157294 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30344 | 0.30344 | 0.30344 | 0.0 | 72.64 Neigh | 0.045067 | 0.045067 | 0.045067 | 0.0 | 10.79 Comm | 0.013781 | 0.013781 | 0.013781 | 0.0 | 3.30 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.13 Other | | 0.05484 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 81 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997728 -389.38633 -389.38633 194.84415 187.62947 55.27513 341.62786 -389.38633 0 997800 -389.38739 -389.38739 -19.986684 9.7876872 -27.910925 -41.836814 -389.38739 0 997900 -389.38742 -389.38742 -5.1577397 -2.8243806 -5.7908451 -6.8579934 -389.38742 0 998000 -389.38743 -389.38743 -3.5457355 -3.6708925 -4.2866661 -2.679648 -389.38743 0 998100 -389.38745 -389.38745 -1.1511367 -2.2439363 0.87159385 -2.0810676 -389.38745 0 998200 -389.38745 -389.38745 -0.034008818 0.058820359 -0.15260988 -0.0082369329 -389.38745 0 998300 -389.38745 -389.38745 -0.027101855 -0.0088986639 -0.049975246 -0.022431654 -389.38745 0 998400 -389.38745 -389.38745 -0.0014627557 -0.00010128892 -0.0032426755 -0.0010443028 -389.38745 0 998500 -389.38745 -389.38745 9.6986214e-08 3.8987406e-06 1.9744485e-06 -5.5822305e-06 -389.38745 0 998600 -389.38745 -389.38745 -1.2545641e-08 5.4651605e-09 4.7611672e-08 -9.0713756e-08 -389.38745 0 998668 -389.38745 -389.38745 -2.9438003e-09 -4.2118194e-09 -2.1991447e-09 -2.4204368e-09 -389.38745 0 Loop time of 0.800295 on 1 procs for 940 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386327658 -389.38744736 -389.38744736 Force two-norm initial, final = 0.470278 7.45148e-12 Force max component initial, final = 0.405592 5.00178e-12 Final line search alpha, max atom move = 1 5.00178e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67046 | 0.67046 | 0.67046 | 0.0 | 83.78 Neigh | 0.029317 | 0.029317 | 0.029317 | 0.0 | 3.66 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 2.81 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.11 Other | | 0.07703 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998668 -389.4013 -389.4013 114.84966 110.5967 46.300523 187.65175 -389.4013 0 998700 -389.40158 -389.40158 -8.7072433 -6.4853432 -10.458974 -9.1774125 -389.40158 0 998800 -389.40162 -389.40162 1.9321401 2.1066767 3.9375246 -0.24778099 -389.40162 0 998900 -389.40162 -389.40162 0.39368218 0.65105774 -0.22531331 0.75530212 -389.40162 0 999000 -389.40162 -389.40162 1.0289145 1.0608306 0.38420505 1.641708 -389.40162 0 999100 -389.40163 -389.40163 -0.004586828 0.070406311 -0.038563542 -0.045603253 -389.40163 0 999200 -389.40163 -389.40163 -0.00045755542 0.00022296783 -0.00059471925 -0.0010009148 -389.40163 0 999300 -389.40163 -389.40163 -8.2546857e-06 -8.143311e-06 -9.7454419e-06 -6.8753042e-06 -389.40163 0 999396 -389.40163 -389.40163 1.3373202e-08 1.7171199e-08 1.3306732e-08 9.6416759e-09 -389.40163 0 Loop time of 0.480873 on 1 procs for 728 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401298443 -389.401625088 -389.401625088 Force two-norm initial, final = 0.266155 2.85482e-11 Force max component initial, final = 0.22287 2.03972e-11 Final line search alpha, max atom move = 1 2.03972e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40029 | 0.40029 | 0.40029 | 0.0 | 83.24 Neigh | 0.011672 | 0.011672 | 0.011672 | 0.0 | 2.43 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 3.38 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.14 Other | | 0.05187 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 999396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999396 -389.40909 -389.40909 42.711019 24.905167 39.50771 63.720181 -389.40909 0 999400 -389.4091 -389.4091 -4.2807732 -19.135359 -32.558181 38.85122 -389.4091 0 999500 -389.40912 -389.40912 0.6024565 0.20715852 1.2121351 0.38807592 -389.40912 0 999600 -389.40912 -389.40912 0.39524462 -0.08293239 0.95277867 0.31588758 -389.40912 0 999700 -389.40912 -389.40912 0.17995964 0.362762 -0.072874255 0.24999118 -389.40912 0 999800 -389.40912 -389.40912 0.00033562693 0.0003667863 -0.00043321064 0.0010733051 -389.40912 0 999866 -389.40912 -389.40912 -2.5577463e-06 7.5606182e-05 -0.00021646214 0.00013318272 -389.40912 0 Loop time of 0.414313 on 1 procs for 470 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409086115 -389.40912235 -389.40912235 Force two-norm initial, final = 0.0944021 3.48467e-07 Force max component initial, final = 0.075695 2.57158e-07 Final line search alpha, max atom move = 1 2.57158e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3649 | 0.3649 | 0.3649 | 0.0 | 88.07 Neigh | 0.0041616 | 0.0041616 | 0.0041616 | 0.0 | 1.00 Comm | 0.010494 | 0.010494 | 0.010494 | 0.0 | 2.53 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.11 Other | | 0.03423 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 999866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999866 -389.40405 -389.40405 -19.932033 -61.534602 31.138079 -29.399576 -389.40405 0 999900 -389.40406 -389.40406 -4.9970059 -5.3237894 -4.6289939 -5.0382343 -389.40406 0 1000000 -389.40406 -389.40406 0.0011959399 0.055715074 0.17434651 -0.22647377 -389.40406 0 1000100 -389.40406 -389.40406 -0.00065906132 -0.00054639919 -0.00069090632 -0.00073987846 -389.40406 0 1000200 -389.40406 -389.40406 -3.0880691e-05 -3.5936102e-05 -2.9750799e-05 -2.6955173e-05 -389.40406 0 1000300 -389.40406 -389.40406 -1.2511987e-07 -1.5868691e-07 -1.1271648e-07 -1.0395623e-07 -389.40406 0 1000372 -389.40406 -389.40406 6.1054712e-09 9.4867491e-09 4.011258e-09 4.8184066e-09 -389.40406 0 Loop time of 0.637182 on 1 procs for 506 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404046619 -389.404057672 -389.404057672 Force two-norm initial, final = 0.0891578 1.41542e-11 Force max component initial, final = 0.073104 1.12708e-11 Final line search alpha, max atom move = 1 1.12708e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52962 | 0.52962 | 0.52962 | 0.0 | 83.12 Neigh | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.09 Comm | 0.040977 | 0.040977 | 0.040977 | 0.0 | 6.43 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.08 Other | | 0.06537 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1000372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000372 -389.38264 -389.38264 -58.823126 -101.43049 20.067789 -95.106676 -389.38264 0 1000400 -389.38269 -389.38269 2.6978534 3.0398516 3.8787747 1.1749339 -389.38269 0 1000500 -389.3827 -389.3827 0.008800752 0.022489862 -0.012701644 0.016614038 -389.3827 0 1000600 -389.3827 -389.3827 -0.0012218269 0.0075703933 -0.0092694171 -0.0019664569 -389.3827 0 1000700 -389.3827 -389.3827 2.5895486e-05 2.6374462e-05 2.8129458e-05 2.3182538e-05 -389.3827 0 1000800 -389.3827 -389.3827 -4.2722954e-08 -1.0023864e-07 -5.3026582e-08 2.5096355e-08 -389.3827 0 1000900 -389.3827 -389.3827 -4.0448943e-10 -7.4996155e-10 -2.7209781e-10 -1.9140895e-10 -389.3827 0 1000912 -389.3827 -389.3827 2.2608185e-09 4.4197026e-09 -2.0898841e-09 4.452637e-09 -389.3827 0 Loop time of 0.427643 on 1 procs for 540 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382636554 -389.382702462 -389.382702462 Force two-norm initial, final = 0.167275 7.99908e-12 Force max component initial, final = 0.120497 5.28969e-12 Final line search alpha, max atom move = 1 5.28969e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35169 | 0.35169 | 0.35169 | 0.0 | 82.24 Neigh | 0.010329 | 0.010329 | 0.010329 | 0.0 | 2.42 Comm | 0.014863 | 0.014863 | 0.014863 | 0.0 | 3.48 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.15 Other | | 0.05002 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1000912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000912 -389.34103 -389.34103 -59.088698 -115.35417 2.9235647 -64.835483 -389.34103 0 1001000 -389.3412 -389.3412 -1.2421386 -2.4666291 -0.75918527 -0.50060147 -389.3412 0 1001100 -389.34121 -389.34121 -0.45226422 -0.33128054 -0.57537105 -0.45014107 -389.34121 0 1001200 -389.34121 -389.34121 -0.44997729 -0.97404029 -0.15253276 -0.22335883 -389.34121 0 1001300 -389.34121 -389.34121 0.06793199 0.062440388 0.063140043 0.078215538 -389.34121 0 1001400 -389.34121 -389.34121 -0.00057117737 -0.00051881222 -0.00068286768 -0.00051185221 -389.34121 0 1001408 -389.34121 -389.34121 4.725743e-05 -2.8113446e-05 -0.00043331845 0.00060320418 -389.34121 0 Loop time of 0.397793 on 1 procs for 496 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341032603 -389.34120604 -389.34120604 Force two-norm initial, final = 0.164716 1.03083e-06 Force max component initial, final = 0.137024 7.16498e-07 Final line search alpha, max atom move = 1 7.16498e-07 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32299 | 0.32299 | 0.32299 | 0.0 | 81.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029088 | 0.029088 | 0.029088 | 0.0 | 7.31 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.16 Other | | 0.04498 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001408 -389.27373 -389.27373 1.8951917 -110.89069 -0.89261801 117.46888 -389.27373 0 1001500 -389.27476 -389.27476 -2.3352136 -3.3861791 -5.4548852 1.8354235 -389.27476 0 1001600 -389.27477 -389.27477 -1.7945071 0.058676456 -1.2871836 -4.155014 -389.27477 0 1001700 -389.27477 -389.27477 -1.0370123 -0.54417864 -0.18234715 -2.384511 -389.27477 0 1001800 -389.27477 -389.27477 -0.66141525 -1.0369063 -0.61317388 -0.33416555 -389.27477 0 1001900 -389.27477 -389.27477 -0.0088079713 -0.022417913 -0.013064427 0.0090584262 -389.27477 0 1002000 -389.27477 -389.27477 -0.0056800612 0.05356295 -0.056916569 -0.013686565 -389.27477 0 1002008 -389.27477 -389.27477 0.0047984075 0.031236531 -0.013075834 -0.0037654738 -389.27477 0 Loop time of 0.516968 on 1 procs for 600 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 = -389.27372773 -389.274771275 -389.274771275 Force two-norm initial, final = 0.227259 4.6157e-05 Force max component initial, final = 0.139525 3.71113e-05 Final line search alpha, max atom move = 1 3.71113e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42244 | 0.42244 | 0.42244 | 0.0 | 81.72 Neigh | 0.015393 | 0.015393 | 0.015393 | 0.0 | 2.98 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 3.16 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.13 Other | | 0.06197 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002008 -389.18233 -389.18233 106.29254 -23.274094 17.616794 324.53491 -389.18233 0 1002100 -389.18523 -389.18523 0.11529951 2.9399133 -1.4901992 -1.1038156 -389.18523 0 1002200 -389.18524 -389.18524 -0.37260476 -0.45636296 -0.41611161 -0.24533971 -389.18524 0 1002300 -389.18524 -389.18524 -0.17109257 -0.29629595 -0.18123201 -0.035749734 -389.18524 0 1002400 -389.18524 -389.18524 0.0078622573 0.10577042 -0.30717829 0.22499465 -389.18524 0 1002500 -389.18524 -389.18524 0.012812261 0.02677012 -0.0023911356 0.014057799 -389.18524 0 1002600 -389.18524 -389.18524 7.1185754e-05 -2.4848516e-05 -0.00010427073 0.00034267651 -389.18524 0 1002700 -389.18524 -389.18524 1.7810341e-05 1.6310054e-05 2.6856018e-06 3.4435369e-05 -389.18524 0 1002800 -389.18524 -389.18524 1.7989945e-08 2.7980814e-08 2.2603033e-08 3.385988e-09 -389.18524 0 1002900 -389.18524 -389.18524 6.0518835e-10 1.9577915e-09 -5.1798535e-09 5.0376271e-09 -389.18524 0 1002964 -389.18524 -389.18524 1.2823246e-09 1.5974128e-09 1.7645161e-09 4.8504509e-10 -389.18524 0 Loop time of 0.942157 on 1 procs for 956 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182326349 -389.185238417 -389.185238417 Force two-norm initial, final = 0.434124 3.03437e-12 Force max component initial, final = 0.38548 2.09608e-12 Final line search alpha, max atom move = 1 2.09608e-12 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74456 | 0.74456 | 0.74456 | 0.0 | 79.03 Neigh | 0.054971 | 0.054971 | 0.054971 | 0.0 | 5.83 Comm | 0.02673 | 0.02673 | 0.02673 | 0.0 | 2.84 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.12 Other | | 0.1146 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002964 -389.07489 -389.07489 252.70685 149.2251 64.979988 543.91546 -389.07489 0 1003000 -389.0803 -389.0803 -45.814952 -8.0367414 -114.55058 -14.857536 -389.0803 0 1003100 -389.08051 -389.08051 0.076866683 0.2059005 -0.67220487 0.69690442 -389.08051 0 1003200 -389.08051 -389.08051 -0.0041216209 0.0032939712 0.0054187911 -0.021077625 -389.08051 0 1003300 -389.08051 -389.08051 -0.0035388573 -0.010504674 -0.0086603693 0.0085484719 -389.08051 0 1003313 -389.08051 -389.08051 0.00052228597 0.00032187808 -0.0014813153 0.0027262951 -389.08051 0 Loop time of 0.376872 on 1 procs for 349 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074892473 -389.080505845 -389.080505845 Force two-norm initial, final = 0.725426 4.07492e-06 Force max component initial, final = 0.646187 3.2388e-06 Final line search alpha, max atom move = 1 3.2388e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26695 | 0.26695 | 0.26695 | 0.0 | 70.83 Neigh | 0.070328 | 0.070328 | 0.070328 | 0.0 | 18.66 Comm | 0.010043 | 0.010043 | 0.010043 | 0.0 | 2.66 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.09 Other | | 0.02913 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003313 -388.96164 -388.96164 353.20368 272.33728 96.52901 690.74475 -388.96164 0 1003400 -388.96947 -388.96947 0.88615743 1.1625478 1.2082547 0.28766979 -388.96947 0 1003500 -388.96947 -388.96947 -1.3814872 -1.8130733 -1.3984551 -0.9329331 -388.96947 0 1003600 -388.96948 -388.96948 -0.49680448 -1.0863145 -0.79825015 0.39415123 -388.96948 0 1003700 -388.96948 -388.96948 2.0193576 1.3524793 2.1676703 2.5379231 -388.96948 0 1003800 -388.96948 -388.96948 0.23338369 0.65279874 0.022901419 0.0244509 -388.96948 0 1003900 -388.96948 -388.96948 0.053862979 0.23096399 -0.083581129 0.01420607 -388.96948 0 1004000 -388.96948 -388.96948 0.12216649 0.10439916 0.15748221 0.10461809 -388.96948 0 1004100 -388.96948 -388.96948 0.086737414 0.074097555 0.11263804 0.073476645 -388.96948 0 1004200 -388.96948 -388.96948 0.00031431657 0.00022031804 0.00051874406 0.00020388761 -388.96948 0 1004300 -388.96948 -388.96948 1.2078953e-06 3.1552217e-05 1.8963995e-05 -4.6892527e-05 -388.96948 0 1004400 -388.96948 -388.96948 -3.3269521e-08 -4.2050937e-07 4.3874722e-07 -1.1804641e-07 -388.96948 0 1004500 -388.96948 -388.96948 3.2511953e-09 1.0841481e-10 4.3697584e-09 5.2754125e-09 -388.96948 0 1004512 -388.96948 -388.96948 9.41612e-10 9.9224186e-10 8.1538747e-10 1.0172067e-09 -388.96948 0 Loop time of 0.824996 on 1 procs for 1199 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.961643446 -388.969476229 -388.969476229 Force two-norm initial, final = 0.943032 2.7635e-12 Force max component initial, final = 0.820969 1.20903e-12 Final line search alpha, max atom move = 1 1.20903e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67767 | 0.67767 | 0.67767 | 0.0 | 82.14 Neigh | 0.01878 | 0.01878 | 0.01878 | 0.0 | 2.28 Comm | 0.025873 | 0.025873 | 0.025873 | 0.0 | 3.14 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.13 Other | | 0.1014 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004512 -388.84929 -388.84929 404.25528 316.96584 121.56829 774.23173 -388.84929 0 1004600 -388.85892 -388.85892 18.10113 24.567536 18.146789 11.589067 -388.85892 0 1004700 -388.85901 -388.85901 -0.86300526 -0.10622751 -2.6611308 0.17834251 -388.85901 0 1004800 -388.85902 -388.85902 -1.2588049 -0.60538 -2.9050941 -0.26594067 -388.85902 0 1004900 -388.85902 -388.85902 -1.2296677 -1.8830279 -0.22078767 -1.5851874 -388.85902 0 1005000 -388.85902 -388.85902 -0.34214307 0.20484727 -0.40542704 -0.82584943 -388.85902 0 1005100 -388.85902 -388.85902 -0.35610124 -0.9346882 -0.13367663 6.1115192e-05 -388.85902 0 1005200 -388.85902 -388.85902 -0.20913918 0.036106163 -0.41360534 -0.24991837 -388.85902 0 1005300 -388.85902 -388.85902 0.00084734664 0.056403734 -0.022471659 -0.031390035 -388.85902 0 1005400 -388.85902 -388.85902 3.4853626e-05 0.00031809867 -1.6063449e-05 -0.00019747434 -388.85902 0 1005500 -388.85902 -388.85902 2.0195091e-06 2.1368699e-06 2.0288724e-06 1.8927851e-06 -388.85902 0 1005600 -388.85902 -388.85902 2.4988216e-08 2.1461285e-08 2.6822786e-08 2.6680576e-08 -388.85902 0 1005700 -388.85902 -388.85902 -4.0435754e-09 -4.0116036e-09 -3.1945902e-09 -4.9245325e-09 -388.85902 0 1005707 -388.85902 -388.85902 2.7981488e-09 -9.1659511e-10 1.6475692e-09 7.6634724e-09 -388.85902 0 Loop time of 0.980035 on 1 procs for 1195 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.849293154 -388.859016303 -388.859016303 Force two-norm initial, final = 1.05912 1.08209e-11 Force max component initial, final = 0.920713 9.11384e-12 Final line search alpha, max atom move = 1 9.11384e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77133 | 0.77133 | 0.77133 | 0.0 | 78.70 Neigh | 0.024217 | 0.024217 | 0.024217 | 0.0 | 2.47 Comm | 0.048841 | 0.048841 | 0.048841 | 0.0 | 4.98 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.11 Other | | 0.1343 | | | 13.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005707 -388.74472 -388.74472 432.14714 341.30321 142.7688 812.36943 -388.74472 0 1005800 -388.75564 -388.75564 11.343256 -5.8865154 18.650633 21.265651 -388.75564 0 1005900 -388.75571 -388.75571 -0.93330053 -1.4456578 -0.16498531 -1.1892585 -388.75571 0 1006000 -388.75571 -388.75571 -0.6913941 -0.019784033 -1.5489604 -0.50543788 -388.75571 0 1006100 -388.75571 -388.75571 0.78194513 1.0350479 0.32417583 0.98661169 -388.75571 0 1006200 -388.75571 -388.75571 0.018598338 0.022846682 0.02593072 0.0070176135 -388.75571 0 1006300 -388.75571 -388.75571 0.0032485253 0.0037660105 0.0029803102 0.0029992552 -388.75571 0 1006400 -388.75571 -388.75571 0.00039707823 -6.0356034e-05 0.00039230375 0.00085928697 -388.75571 0 1006455 -388.75571 -388.75571 0.00010287658 0.00020341543 0.00085121041 -0.0007459961 -388.75571 0 Loop time of 0.503804 on 1 procs for 748 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744722615 -388.755713519 -388.755713519 Force two-norm initial, final = 1.11359 1.38342e-06 Force max component initial, final = 0.966736 1.01369e-06 Final line search alpha, max atom move = 1 1.01369e-06 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40417 | 0.40417 | 0.40417 | 0.0 | 80.22 Neigh | 0.028075 | 0.028075 | 0.028075 | 0.0 | 5.57 Comm | 0.017853 | 0.017853 | 0.017853 | 0.0 | 3.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.13 Other | | 0.05292 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006455 -388.65237 -388.65237 433.42898 343.6124 161.93973 794.7348 -388.65237 0 1006500 -388.66378 -388.66378 21.651139 131.71232 -90.874357 24.11545 -388.66378 0 1006600 -388.66468 -388.66468 0.44325275 -1.0721927 2.1087746 0.29317639 -388.66468 0 1006700 -388.66469 -388.66469 -0.11654319 0.0070266775 -0.43766319 0.081006947 -388.66469 0 1006800 -388.66469 -388.66469 -0.4306955 -0.87213838 0.05440515 -0.47435328 -388.66469 0 1006900 -388.6647 -388.6647 0.31856355 0.34018814 0.28072664 0.33477586 -388.6647 0 1007000 -388.6647 -388.6647 -0.0087878601 0.023444563 -0.084980609 0.035172466 -388.6647 0 1007100 -388.6647 -388.6647 -0.0051365391 0.00097189295 -0.014600054 -0.0017814567 -388.6647 0 1007200 -388.6647 -388.6647 -0.0058259435 -0.0022425362 -0.0061808983 -0.0090543958 -388.6647 0 1007300 -388.6647 -388.6647 -6.5979522e-05 -6.3201816e-05 -6.6183225e-05 -6.8553527e-05 -388.6647 0 1007400 -388.6647 -388.6647 -4.240225e-08 -3.8605153e-08 -4.2095101e-08 -4.6506496e-08 -388.6647 0 1007410 -388.6647 -388.6647 -4.4800158e-07 -2.1718084e-07 -4.9739309e-07 -6.2943081e-07 -388.6647 0 Loop time of 0.615724 on 1 procs for 955 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.652374624 -388.664695109 -388.664695109 Force two-norm initial, final = 1.09546 9.91774e-10 Force max component initial, final = 0.946504 7.49611e-10 Final line search alpha, max atom move = 1 7.49611e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49207 | 0.49207 | 0.49207 | 0.0 | 79.92 Neigh | 0.035744 | 0.035744 | 0.035744 | 0.0 | 5.81 Comm | 0.022651 | 0.022651 | 0.022651 | 0.0 | 3.68 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.14 Other | | 0.06425 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007410 -388.66939 -388.66939 -19.86535 0.93082519 -15.902708 -44.624168 -388.66939 0 1007500 -388.66943 -388.66943 1.8708522 1.3240921 3.2000593 1.0884052 -388.66943 0 1007600 -388.66943 -388.66943 1.2977334 1.627984 2.2912953 -0.026079017 -388.66943 0 1007700 -388.66943 -388.66943 0.24695641 0.017198952 0.15533425 0.56833604 -388.66943 0 1007800 -388.66943 -388.66943 0.088927955 0.074117836 0.1131368 0.07952923 -388.66943 0 1007900 -388.66943 -388.66943 -0.00089001138 0.00025571141 -0.0019579526 -0.0009677929 -388.66943 0 1008000 -388.66943 -388.66943 -2.180265e-05 -2.3973175e-05 -1.9444872e-05 -2.1989902e-05 -388.66943 0 1008100 -388.66943 -388.66943 -1.2154211e-09 -6.5560535e-09 -1.6870038e-09 4.5967941e-09 -388.66943 0 1008200 -388.66943 -388.66943 -2.254476e-08 -2.126565e-08 -1.6205966e-08 -3.0162663e-08 -388.66943 0 1008215 -388.66943 -388.66943 4.8108997e-09 -2.8914864e-09 1.2105404e-08 5.2187814e-09 -388.66943 0 Loop time of 0.701594 on 1 procs for 805 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.669391119 -388.669432551 -388.669432551 Force two-norm initial, final = 0.0583161 2.24453e-11 Force max component initial, final = 0.0531979 1.44306e-11 Final line search alpha, max atom move = 1 1.44306e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61234 | 0.61234 | 0.61234 | 0.0 | 87.28 Neigh | 0.0061038 | 0.0061038 | 0.0061038 | 0.0 | 0.87 Comm | 0.016809 | 0.016809 | 0.016809 | 0.0 | 2.40 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.10 Other | | 0.06551 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 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 : 1008215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008215 -388.58651 -388.58651 444.75385 383.56812 184.60399 766.08943 -388.58651 0 1008300 -388.60207 -388.60207 69.263648 113.54545 41.959215 52.286275 -388.60207 0 1008400 -388.60231 -388.60231 -3.5651489 -1.3878902 -3.0562126 -6.2513439 -388.60231 0 1008500 -388.60232 -388.60232 -3.6715307 -2.3371896 -3.9310909 -4.7463116 -388.60232 0 1008600 -388.60234 -388.60234 -0.63880393 -0.67639723 -0.6299607 -0.61005385 -388.60234 0 1008700 -388.60235 -388.60235 -1.0889228 -1.6053717 -0.03039968 -1.630997 -388.60235 0 1008777 -388.60235 -388.60235 -0.014808204 -0.054633397 0.023352014 -0.01314323 -388.60235 0 Loop time of 0.36092 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.586513426 -388.602347615 -388.602347615 Force two-norm initial, final = 1.08399 7.66321e-05 Force max component initial, final = 0.913228 6.52276e-05 Final line search alpha, max atom move = 1 6.52276e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28502 | 0.28502 | 0.28502 | 0.0 | 78.97 Neigh | 0.026502 | 0.026502 | 0.026502 | 0.0 | 7.34 Comm | 0.012986 | 0.012986 | 0.012986 | 0.0 | 3.60 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.13 Other | | 0.03586 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008777 -388.55432 -388.55432 424.63285 430.28933 179.98121 663.62801 -388.55432 0 1008800 -388.56881 -388.56881 55.364664 -44.568097 116.33673 94.325359 -388.56881 0 1008900 -388.57582 -388.57582 7.3452552 11.398071 8.8528081 1.7848862 -388.57582 0 1009000 -388.57611 -388.57611 -3.526461 -4.4410519 -8.0392956 1.9009646 -388.57611 0 1009100 -388.57612 -388.57612 -0.43977141 -0.52931803 -0.36445992 -0.42553629 -388.57612 0 1009200 -388.57612 -388.57612 0.02009712 0.068849809 0.0032279948 -0.011786443 -388.57612 0 1009300 -388.57612 -388.57612 0.025825277 0.11087098 0.019563387 -0.052958537 -388.57612 0 1009372 -388.57612 -388.57612 0.0059724407 0.040063581 -0.010956615 -0.011189644 -388.57612 0 Loop time of 0.503089 on 1 procs for 595 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.554322661 -388.576121328 -388.576121328 Force two-norm initial, final = 0.995254 5.65921e-05 Force max component initial, final = 0.792233 4.79349e-05 Final line search alpha, max atom move = 1 4.79349e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36712 | 0.36712 | 0.36712 | 0.0 | 72.97 Neigh | 0.076586 | 0.076586 | 0.076586 | 0.0 | 15.22 Comm | 0.016739 | 0.016739 | 0.016739 | 0.0 | 3.33 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.04197 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 153 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009372 -388.57259 -388.57259 426.49274 485.81437 134.64031 659.02356 -388.57259 0 1009400 -388.5838 -388.5838 -81.552264 -58.83546 -187.79378 1.9724474 -388.5838 0 1009500 -388.58596 -388.58596 -2.0524128 6.3944496 -3.639192 -8.9124961 -388.58596 0 1009600 -388.58597 -388.58597 -0.85441521 -1.7319588 -0.18309712 -0.64818969 -388.58597 0 1009700 -388.58597 -388.58597 -0.37718346 -0.53323007 -0.12329254 -0.47502778 -388.58597 0 1009800 -388.58597 -388.58597 -0.10561536 -0.031359855 -0.13505207 -0.15043416 -388.58597 0 1009900 -388.58597 -388.58597 -0.058567323 -0.025497746 -0.12562703 -0.024577193 -388.58597 0 1009932 -388.58597 -388.58597 0.00093317432 -0.00053027851 0.0046043653 -0.0012745639 -388.58597 0 Loop time of 0.451652 on 1 procs for 560 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57259248 -388.585968835 -388.585968835 Force two-norm initial, final = 1.01088 1.75524e-05 Force max component initial, final = 0.788492 5.519e-06 Final line search alpha, max atom move = 1 5.519e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.373 | 0.373 | 0.373 | 0.0 | 82.58 Neigh | 0.02521 | 0.02521 | 0.02521 | 0.0 | 5.58 Comm | 0.013696 | 0.013696 | 0.013696 | 0.0 | 3.03 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.12 Other | | 0.03911 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009932 -388.60276 -388.60276 332.70676 391.5456 99.954291 506.62038 -388.60276 0 1010000 -388.60778 -388.60778 99.276467 48.089866 153.72884 96.010697 -388.60778 0 1010100 -388.60815 -388.60815 1.7366621 1.4777353 -0.81420709 4.5464581 -388.60815 0 1010200 -388.60816 -388.60816 2.0036597 5.2667287 -0.0093500299 0.7536004 -388.60816 0 1010300 -388.60816 -388.60816 -0.11538659 -0.82734643 -0.11063627 0.59182292 -388.60816 0 1010400 -388.60816 -388.60816 0.059765367 0.094149185 0.04830946 0.036837456 -388.60816 0 1010500 -388.60816 -388.60816 -0.0042936836 -0.0045070519 -0.0035516472 -0.0048223519 -388.60816 0 1010557 -388.60816 -388.60816 -5.426963e-06 -0.00015415221 -3.4297411e-05 0.00017216873 -388.60816 0 Loop time of 0.418477 on 1 procs for 625 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.602760679 -388.608161903 -388.608161903 Force two-norm initial, final = 0.787635 3.96923e-07 Force max component initial, final = 0.607087 2.06345e-07 Final line search alpha, max atom move = 1 2.06345e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31725 | 0.31725 | 0.31725 | 0.0 | 75.81 Neigh | 0.043642 | 0.043642 | 0.043642 | 0.0 | 10.43 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 3.76 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.13 Other | | 0.0412 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010557 -388.6271 -388.6271 184.96491 229.49374 51.392985 274.00801 -388.6271 0 1010600 -388.62831 -388.62831 11.946567 9.1075277 12.503547 14.228625 -388.62831 0 1010700 -388.6284 -388.6284 1.3503574 3.3786833 0.68974592 -0.017356859 -388.6284 0 1010800 -388.6284 -388.6284 0.31317392 -0.24757583 1.1053882 0.081709402 -388.6284 0 1010900 -388.6284 -388.6284 0.61657786 1.358217 -0.02558742 0.51710396 -388.6284 0 1011000 -388.6284 -388.6284 0.067096072 0.054268866 0.081735854 0.065283498 -388.6284 0 1011100 -388.6284 -388.6284 0.068048466 0.050250013 0.085196588 0.068698797 -388.6284 0 1011200 -388.6284 -388.6284 0.0023499785 0.0023697049 0.0024390827 0.0022411479 -388.6284 0 1011300 -388.6284 -388.6284 -0.0013458692 -0.0013201403 -0.0013903302 -0.0013271371 -388.6284 0 1011362 -388.6284 -388.6284 -4.818193e-07 5.2450517e-07 -1.5225976e-06 -4.4736547e-07 -388.6284 0 Loop time of 0.612123 on 1 procs for 805 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62709977 -388.628397047 -388.628397047 Force two-norm initial, final = 0.439068 2.48925e-09 Force max component initial, final = 0.328662 1.82724e-09 Final line search alpha, max atom move = 1 1.82724e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49881 | 0.49881 | 0.49881 | 0.0 | 81.49 Neigh | 0.021791 | 0.021791 | 0.021791 | 0.0 | 3.56 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 3.10 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.13 Other | | 0.07157 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011362 -388.6386 -388.6386 76.929638 92.494359 25.550128 112.74443 -388.6386 0 1011400 -388.63881 -388.63881 -1.3161562 11.154205 -12.211364 -2.8913098 -388.63881 0 1011500 -388.63882 -388.63882 0.64839646 0.7224059 1.2572688 -0.034485329 -388.63882 0 1011600 -388.63883 -388.63883 0.67845826 0.71398844 1.0660612 0.25532516 -388.63883 0 1011700 -388.63883 -388.63883 0.71235428 0.62842284 0.24630257 1.2623374 -388.63883 0 1011800 -388.63883 -388.63883 -0.098925676 -0.14058312 -0.14197299 -0.01422092 -388.63883 0 1011900 -388.63883 -388.63883 0.0017075947 -0.0082773031 -0.0091618654 0.022561953 -388.63883 0 1012000 -388.63883 -388.63883 0.00033743762 0.002514524 0.0023680097 -0.0038702209 -388.63883 0 1012100 -388.63883 -388.63883 0.00021075474 0.00020675931 0.00022037538 0.00020512952 -388.63883 0 1012200 -388.63883 -388.63883 2.7457646e-08 8.4231867e-07 4.3774571e-07 -1.1976914e-06 -388.63883 0 1012300 -388.63883 -388.63883 2.126307e-09 7.234428e-09 -6.8651703e-09 6.0096633e-09 -388.63883 0 1012400 -388.63883 -388.63883 4.8172678e-10 1.9517387e-09 1.9613186e-10 -7.0269022e-10 -388.63883 0 1012465 -388.63883 -388.63883 9.3959328e-10 1.1467447e-09 -2.8449643e-10 1.9565316e-09 -388.63883 0 Loop time of 1.10436 on 1 procs for 1103 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.638601316 -388.638825831 -388.638825831 Force two-norm initial, final = 0.180281 3.57115e-12 Force max component initial, final = 0.13529 2.3479e-12 Final line search alpha, max atom move = 1 2.3479e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89211 | 0.89211 | 0.89211 | 0.0 | 80.78 Neigh | 0.018932 | 0.018932 | 0.018932 | 0.0 | 1.71 Comm | 0.035971 | 0.035971 | 0.035971 | 0.0 | 3.26 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.10 Other | | 0.156 | | | 14.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1012465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012465 -388.63817 -388.63817 -4.8020796 -5.7914221 -1.6281106 -6.9867061 -388.63817 0 1012500 -388.63818 -388.63818 0.3266786 0.12057132 1.1733962 -0.31393167 -388.63818 0 1012600 -388.63818 -388.63818 0.15619206 0.19745651 -0.014513837 0.28563351 -388.63818 0 1012700 -388.63818 -388.63818 0.03271123 0.13061007 -0.045225176 0.012748801 -388.63818 0 1012800 -388.63818 -388.63818 0.011135745 0.033949638 0.0069163309 -0.0074587332 -388.63818 0 1012900 -388.63818 -388.63818 -0.00012707344 -0.00010915067 -0.00013931264 -0.00013275701 -388.63818 0 1013000 -388.63818 -388.63818 -1.383969e-08 7.1865525e-09 2.7216747e-08 -7.592237e-08 -388.63818 0 1013100 -388.63818 -388.63818 1.3797743e-08 1.2166101e-08 1.6584229e-08 1.2642898e-08 -388.63818 0 1013183 -388.63818 -388.63818 1.6932874e-10 5.9544982e-10 7.4305912e-10 -8.3052273e-10 -388.63818 0 Loop time of 0.574451 on 1 procs for 718 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.638174302 -388.63817515 -388.63817515 Force two-norm initial, final = 0.0112238 3.5592e-12 Force max component initial, final = 0.00838536 9.9678e-13 Final line search alpha, max atom move = 1 9.9678e-13 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49967 | 0.49967 | 0.49967 | 0.0 | 86.98 Neigh | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.11 Comm | 0.01639 | 0.01639 | 0.01639 | 0.0 | 2.85 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.12 Other | | 0.05694 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013183 -388.62622 -388.62622 -87.234003 -105.5318 -29.328338 -126.84188 -388.62622 0 1013200 -388.62644 -388.62644 7.9013242 6.8029835 5.5991105 11.301879 -388.62644 0 1013300 -388.6265 -388.6265 -0.46850228 -0.0023611231 0.0043704448 -1.4075162 -388.6265 0 1013400 -388.6265 -388.6265 -0.60707853 -0.54052231 -0.63444665 -0.64626663 -388.6265 0 1013500 -388.6265 -388.6265 -0.012658673 -0.014281244 -0.011212932 -0.012481844 -388.6265 0 1013600 -388.6265 -388.6265 0.00022849347 0.00027165645 0.00026725694 0.00014656702 -388.6265 0 1013700 -388.6265 -388.6265 -9.4895486e-09 -4.9155061e-07 1.7931012e-08 4.4515095e-07 -388.6265 0 1013800 -388.6265 -388.6265 -3.8802534e-10 5.1673859e-09 3.6049522e-10 -6.6919571e-09 -388.6265 0 1013894 -388.6265 -388.6265 8.0391138e-10 -1.2352339e-10 1.4628218e-09 1.0724357e-09 -388.6265 0 Loop time of 0.482106 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626221026 -388.626503461 -388.626503461 Force two-norm initial, final = 0.204024 2.35897e-12 Force max component initial, final = 0.152232 1.75523e-12 Final line search alpha, max atom move = 1 1.75523e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39762 | 0.39762 | 0.39762 | 0.0 | 82.48 Neigh | 0.013434 | 0.013434 | 0.013434 | 0.0 | 2.79 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 3.46 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.14 Other | | 0.05354 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013894 -388.60409 -388.60409 -181.97982 -235.2238 -53.340718 -257.37494 -388.60409 0 1013900 -388.60477 -388.60477 -64.384351 12.013867 -125.42031 -79.746609 -388.60477 0 1014000 -388.60534 -388.60534 -6.5871791 -3.0955932 3.2901966 -19.956141 -388.60534 0 1014100 -388.60536 -388.60536 -3.2353488 -1.0748679 -3.0004772 -5.6307013 -388.60536 0 1014200 -388.60538 -388.60538 -3.6829858 -0.62623764 -5.7038473 -4.7188724 -388.60538 0 1014300 -388.60539 -388.60539 -0.22959451 -0.49830866 -0.14222025 -0.04825462 -388.60539 0 1014400 -388.60539 -388.60539 -0.13002151 -0.10626865 -0.27162771 -0.012168174 -388.60539 0 1014500 -388.60539 -388.60539 -0.024030125 -0.03833665 -0.024746969 -0.0090067566 -388.60539 0 1014600 -388.60539 -388.60539 0.040539613 0.04504453 0.04003364 0.03654067 -388.60539 0 1014700 -388.60539 -388.60539 8.8267831e-05 0.0003446556 0.00030014975 -0.00038000185 -388.60539 0 1014800 -388.60539 -388.60539 1.272393e-08 1.0644445e-07 1.3091749e-07 -1.9919015e-07 -388.60539 0 1014900 -388.60539 -388.60539 -1.2648491e-08 -2.0216488e-08 -8.7080026e-09 -9.0209838e-09 -388.60539 0 1015000 -388.60539 -388.60539 2.9009387e-10 -9.0083688e-10 1.139932e-09 6.3118648e-10 -388.60539 0 1015002 -388.60539 -388.60539 1.6294986e-09 3.6708089e-09 1.8570944e-10 1.0319775e-09 -388.60539 0 Loop time of 0.914761 on 1 procs for 1108 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60409489 -388.605392758 -388.605392758 Force two-norm initial, final = 0.429084 5.00165e-12 Force max component initial, final = 0.308833 4.40373e-12 Final line search alpha, max atom move = 1 4.40373e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76168 | 0.76168 | 0.76168 | 0.0 | 83.26 Neigh | 0.032887 | 0.032887 | 0.032887 | 0.0 | 3.60 Comm | 0.028582 | 0.028582 | 0.028582 | 0.0 | 3.12 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.12 Other | | 0.09028 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015002 -388.57806 -388.57806 -299.80911 -381.82648 -100.55292 -417.04794 -388.57806 0 1015100 -388.58237 -388.58237 27.71864 10.92098 29.794739 42.4402 -388.58237 0 1015200 -388.58254 -388.58254 3.7096709 1.2200025 3.7068758 6.2021345 -388.58254 0 1015300 -388.58255 -388.58255 2.6351694 3.7858855 3.8003078 0.31931506 -388.58255 0 1015400 -388.58257 -388.58257 2.3439878 7.0398183 -3.6215815 3.6137265 -388.58257 0 1015500 -388.58257 -388.58257 0.3224088 -0.34952714 0.81180994 0.5049436 -388.58257 0 1015600 -388.58257 -388.58257 0.4396953 1.0717487 0.54897547 -0.30163826 -388.58257 0 1015700 -388.58257 -388.58257 0.40166098 0.32740889 0.17573221 0.70184185 -388.58257 0 1015800 -388.58257 -388.58257 -0.00042490354 0.00040361348 -0.00073948458 -0.00093883951 -388.58257 0 1015866 -388.58257 -388.58257 0.00045945177 0.00085068649 0.00057902837 -5.1359532e-05 -388.58257 0 Loop time of 0.731889 on 1 procs for 864 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.578062491 -388.582570884 -388.582570884 Force two-norm initial, final = 0.698087 1.23708e-06 Force max component initial, final = 0.500204 1.01965e-06 Final line search alpha, max atom move = 1 1.01965e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54733 | 0.54733 | 0.54733 | 0.0 | 74.78 Neigh | 0.065783 | 0.065783 | 0.065783 | 0.0 | 8.99 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 3.42 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.13 Other | | 0.09265 | | | 12.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 182 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015866 -388.5616 -388.5616 -383.80465 -466.07195 -120.87999 -564.46201 -388.5616 0 1015900 -388.57065 -388.57065 -8.6923695 0.59880199 -12.937647 -13.738264 -388.57065 0 1016000 -388.57409 -388.57409 6.0602874 12.526868 5.1872937 0.46669991 -388.57409 0 1016100 -388.5741 -388.5741 4.5784592 6.9844173 7.7092352 -0.9582749 -388.5741 0 1016200 -388.57411 -388.57411 2.0705249 0.24494216 4.2927059 1.6739268 -388.57411 0 1016300 -388.57412 -388.57412 0.22139767 0.53541663 0.19182332 -0.063046942 -388.57412 0 1016400 -388.57412 -388.57412 0.41785282 0.4063815 0.55850769 0.28866928 -388.57412 0 1016500 -388.57412 -388.57412 0.077630079 0.12995588 -0.0013147702 0.10424912 -388.57412 0 1016600 -388.57412 -388.57412 -0.010189162 0.027791582 -0.16653148 0.10817241 -388.57412 0 1016700 -388.57412 -388.57412 -0.00024587062 0.0037152994 -0.0036114686 -0.00084144274 -388.57412 0 1016800 -388.57412 -388.57412 -0.0055760643 -0.017314463 -0.013997636 0.014583906 -388.57412 0 1016900 -388.57412 -388.57412 -0.0010633936 -0.0012626163 -0.00080913689 -0.0011184276 -388.57412 0 1017000 -388.57412 -388.57412 -6.829329e-06 7.4450088e-06 -8.39058e-06 -1.9542416e-05 -388.57412 0 1017100 -388.57412 -388.57412 -2.1118466e-09 -6.5399824e-10 3.1803002e-09 -8.8618418e-09 -388.57412 0 1017112 -388.57412 -388.57412 3.361494e-08 3.5589166e-08 3.485088e-08 3.0404774e-08 -388.57412 0 Loop time of 1.17903 on 1 procs for 1246 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.561599419 -388.574119991 -388.574119991 Force two-norm initial, final = 0.902675 7.02052e-11 Force max component initial, final = 0.676349 4.25786e-11 Final line search alpha, max atom move = 1 4.25786e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96995 | 0.96995 | 0.96995 | 0.0 | 82.27 Neigh | 0.057984 | 0.057984 | 0.057984 | 0.0 | 4.92 Comm | 0.032584 | 0.032584 | 0.032584 | 0.0 | 2.76 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.12 Other | | 0.1169 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017112 -388.58097 -388.58097 -462.37895 -478.4877 -179.73795 -728.91122 -388.58097 0 1017200 -388.60343 -388.60343 58.405427 159.61054 -41.177025 56.782761 -388.60343 0 1017300 -388.60553 -388.60553 -2.5563969 -1.6879925 -0.45696882 -5.5242294 -388.60553 0 1017400 -388.60563 -388.60563 -0.90030383 -1.0879693 -0.86265942 -0.75028272 -388.60563 0 1017500 -388.60563 -388.60563 -0.22666217 -0.1824867 -0.2388858 -0.25861401 -388.60563 0 1017600 -388.60563 -388.60563 -0.011662949 0.013986119 -0.054350059 0.0053750922 -388.60563 0 1017622 -388.60563 -388.60563 -0.011342046 -0.0019525423 -0.023090184 -0.0089834109 -388.60563 0 Loop time of 0.790003 on 1 procs for 510 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.580973204 -388.605633352 -388.605633352 Force two-norm initial, final = 1.08564 3.08551e-05 Force max component initial, final = 0.871832 2.75455e-05 Final line search alpha, max atom move = 1 2.75455e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50857 | 0.50857 | 0.50857 | 0.0 | 64.38 Neigh | 0.13133 | 0.13133 | 0.13133 | 0.0 | 16.62 Comm | 0.039011 | 0.039011 | 0.039011 | 0.0 | 4.94 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.07 Other | | 0.1105 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 193 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017622 -388.66163 -388.66163 -456.10309 -411.80207 -207.41424 -749.09298 -388.66163 0 1017700 -388.67731 -388.67731 -25.013304 61.35789 -50.083144 -86.314657 -388.67731 0 1017800 -388.6786 -388.6786 -17.476667 -25.859759 -26.793107 0.22286469 -388.6786 0 1017900 -388.67871 -388.67871 -10.503913 -15.030677 -1.5507286 -14.930334 -388.67871 0 1018000 -388.67879 -388.67879 7.9716426 19.041614 8.140814 -3.2675005 -388.67879 0 1018100 -388.67879 -388.67879 -0.43728887 -0.014902772 -0.77363042 -0.52333342 -388.67879 0 1018200 -388.67879 -388.67879 -0.25453609 -0.37397171 -0.20411399 -0.18552256 -388.67879 0 1018300 -388.67879 -388.67879 -0.15022958 0.058908622 -0.45414822 -0.055449147 -388.67879 0 1018400 -388.67879 -388.67879 0.57056719 0.92550721 0.23238657 0.55380779 -388.67879 0 1018500 -388.67879 -388.67879 0.052354998 -0.084431539 0.21910086 0.022395672 -388.67879 0 1018600 -388.67879 -388.67879 0.10427739 0.055836764 0.16711455 0.08988085 -388.67879 0 1018700 -388.67879 -388.67879 -0.012339842 -0.011853723 -0.0094814266 -0.015684377 -388.67879 0 1018800 -388.67879 -388.67879 1.4572422e-07 8.9000069e-06 1.417205e-05 -2.2634884e-05 -388.67879 0 1018849 -388.67879 -388.67879 -3.734418e-07 -6.9173169e-07 -9.8024833e-08 -3.3056889e-07 -388.67879 0 Loop time of 0.989144 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.661629371 -388.67879214 -388.67879214 Force two-norm initial, final = 1.07967 4.72027e-09 Force max component initial, final = 0.89387 1.18332e-09 Final line search alpha, max atom move = 1 1.18332e-09 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73693 | 0.73693 | 0.73693 | 0.0 | 74.50 Neigh | 0.11486 | 0.11486 | 0.11486 | 0.0 | 11.61 Comm | 0.037079 | 0.037079 | 0.037079 | 0.0 | 3.75 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.001307 | 0.001307 | 0.001307 | 0.0 | 0.13 Other | | 0.09878 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 298 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018849 -388.76147 -388.76147 -461.036 -352.57743 -190.71691 -839.81366 -388.76147 0 1018900 -388.77306 -388.77306 -86.737588 -18.827635 -156.18977 -85.195357 -388.77306 0 1019000 -388.77504 -388.77504 -12.737233 -8.6535286 -15.104518 -14.453653 -388.77504 0 1019100 -388.77515 -388.77515 -2.8404482 1.5930732 -4.7733807 -5.341037 -388.77515 0 1019200 -388.77515 -388.77515 -0.32982172 -0.39876983 -0.50700962 -0.083685704 -388.77515 0 1019300 -388.77515 -388.77515 0.071560829 0.07586931 0.11029706 0.028516117 -388.77515 0 1019307 -388.77515 -388.77515 -0.0044917187 -0.012803512 -0.013737398 0.013065754 -388.77515 0 Loop time of 0.419763 on 1 procs for 458 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.76146614 -388.775153618 -388.775153618 Force two-norm initial, final = 1.14593 2.96199e-05 Force max component initial, final = 1.00084 1.63555e-05 Final line search alpha, max atom move = 1 1.63555e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32458 | 0.32458 | 0.32458 | 0.0 | 77.33 Neigh | 0.04829 | 0.04829 | 0.04829 | 0.0 | 11.50 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 3.21 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.11 Other | | 0.03288 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019307 -388.87544 -388.87544 -482.32579 -337.25616 -162.00904 -947.71216 -388.87544 0 1019400 -388.88924 -388.88924 -2.3659783 -10.688737 -6.4195061 10.010308 -388.88924 0 1019500 -388.88936 -388.88936 0.047876767 -1.3810748 -1.5059062 3.0306113 -388.88936 0 1019600 -388.88937 -388.88937 1.1283621 0.0066595611 1.9954601 1.3829666 -388.88937 0 1019700 -388.88937 -388.88937 0.14989881 0.13520149 0.11678672 0.19770824 -388.88937 0 1019800 -388.88937 -388.88937 -0.0013648524 -0.0091184522 -0.0018897144 0.0069136096 -388.88937 0 1019900 -388.88937 -388.88937 -0.0039443964 0.015400459 -0.003007527 -0.024226121 -388.88937 0 1020000 -388.88937 -388.88937 -0.0021888463 -0.00039933993 -0.0021132063 -0.0040539927 -388.88937 0 1020100 -388.88937 -388.88937 0.00032856377 0.00032323225 0.00037318732 0.00028927173 -388.88937 0 1020147 -388.88937 -388.88937 -7.8053888e-06 -4.4701915e-06 -8.3176133e-06 -1.0628362e-05 -388.88937 0 Loop time of 0.699784 on 1 procs for 840 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.875443012 -388.889366786 -388.889366786 Force two-norm initial, final = 1.25338 1.69471e-08 Force max component initial, final = 1.12829 1.2655e-08 Final line search alpha, max atom move = 1 1.2655e-08 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54238 | 0.54238 | 0.54238 | 0.0 | 77.51 Neigh | 0.039159 | 0.039159 | 0.039159 | 0.0 | 5.60 Comm | 0.038391 | 0.038391 | 0.038391 | 0.0 | 5.49 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.12 Other | | 0.07888 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020147 -389.00432 -389.00432 -488.56623 -320.78878 -140.51066 -1004.3992 -389.00432 0 1020200 -389.01746 -389.01746 -46.709954 1.1334133 -87.883587 -53.379687 -389.01746 0 1020300 -389.01793 -389.01793 4.4505459 6.6707656 3.5007257 3.1801465 -389.01793 0 1020400 -389.01794 -389.01794 -1.2646976 -0.85942876 -2.8123297 -0.12233434 -389.01794 0 1020500 -389.01794 -389.01794 0.021063293 -0.14873451 0.10599506 0.10592932 -389.01794 0 1020600 -389.01794 -389.01794 -0.00014833391 -0.00074896609 -0.00032690243 0.00063086678 -389.01794 0 1020700 -389.01794 -389.01794 7.6786943e-05 0.00017325784 3.8418018e-06 5.3261184e-05 -389.01794 0 1020777 -389.01794 -389.01794 -4.5703586e-06 -6.4474556e-06 -3.939802e-06 -3.3238184e-06 -389.01794 0 Loop time of 0.498156 on 1 procs for 630 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004315353 -389.017944805 -389.017944805 Force two-norm initial, final = 1.30775 9.8996e-09 Force max component initial, final = 1.19463 7.66059e-09 Final line search alpha, max atom move = 1 7.66059e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37893 | 0.37893 | 0.37893 | 0.0 | 76.07 Neigh | 0.04966 | 0.04966 | 0.04966 | 0.0 | 9.97 Comm | 0.018467 | 0.018467 | 0.018467 | 0.0 | 3.71 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.13 Other | | 0.05036 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 133 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020777 -389.14254 -389.14254 -445.82875 -270.35996 -104.69078 -962.4355 -389.14254 0 1020800 -389.1523 -389.1523 -18.623592 -16.944088 -18.149079 -20.77761 -389.1523 0 1020900 -389.15381 -389.15381 -3.8441502 -14.08475 2.3812518 0.17104715 -389.15381 0 1021000 -389.15383 -389.15383 0.27344311 -3.1850484 0.37239453 3.6329832 -389.15383 0 1021100 -389.15383 -389.15383 -0.15555236 -0.18238321 -0.20709164 -0.077182229 -389.15383 0 1021200 -389.15383 -389.15383 0.066232419 0.063180849 0.054238526 0.081277883 -389.15383 0 1021300 -389.15383 -389.15383 -0.0027406418 -0.01246961 0.022059324 -0.017811639 -389.15383 0 1021400 -389.15383 -389.15383 0.00011379006 0.00010515641 0.00013456831 0.00010164545 -389.15383 0 1021436 -389.15383 -389.15383 -4.2026004e-06 -8.7068142e-05 3.248303e-05 4.1977311e-05 -389.15383 0 Loop time of 1.01951 on 1 procs for 659 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142542625 -389.153828822 -389.153828822 Force two-norm initial, final = 1.23769 1.32983e-07 Force max component initial, final = 1.14369 1.03374e-07 Final line search alpha, max atom move = 1 1.03374e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80171 | 0.80171 | 0.80171 | 0.0 | 78.64 Neigh | 0.057479 | 0.057479 | 0.057479 | 0.0 | 5.64 Comm | 0.034181 | 0.034181 | 0.034181 | 0.0 | 3.35 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.07 Other | | 0.1252 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 84 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021436 -389.27728 -389.27728 -335.50619 -129.95872 -56.792942 -819.7669 -389.27728 0 1021500 -389.28513 -389.28513 21.180209 29.674912 13.846964 20.018752 -389.28513 0 1021600 -389.28532 -389.28532 0.85403586 3.5147114 0.26394061 -1.2165444 -389.28532 0 1021700 -389.28532 -389.28532 0.9576304 0.36721635 1.6694502 0.83622466 -389.28532 0 1021800 -389.28532 -389.28532 -0.018079408 -0.022380453 -0.328975 0.29711723 -389.28532 0 1021900 -389.28532 -389.28532 0.037795354 0.048004646 0.04070522 0.024676195 -389.28532 0 1022000 -389.28532 -389.28532 0.0021799087 -0.0016654701 -0.0020588758 0.010264072 -389.28532 0 1022100 -389.28532 -389.28532 2.3917478e-06 -4.9811794e-06 -4.640042e-06 1.6796465e-05 -389.28532 0 1022200 -389.28532 -389.28532 -8.613829e-07 -1.5773376e-06 -2.1400344e-06 1.1332233e-06 -389.28532 0 1022300 -389.28532 -389.28532 -1.13277e-08 -1.1644803e-08 -1.141959e-08 -1.0918708e-08 -389.28532 0 1022400 -389.28532 -389.28532 6.1699754e-09 6.9309718e-09 7.8432329e-09 3.7357216e-09 -389.28532 0 1022500 -389.28532 -389.28532 2.1329257e-09 2.98514e-09 -2.8084458e-10 3.6944818e-09 -389.28532 0 1022552 -389.28532 -389.28532 9.4060298e-10 2.5761825e-09 -1.5187519e-10 3.9750165e-10 -389.28532 0 Loop time of 1.29388 on 1 procs for 1116 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277276237 -389.28531722 -389.28531722 Force two-norm initial, final = 1.02903 3.19843e-12 Force max component initial, final = 0.973446 3.05683e-12 Final line search alpha, max atom move = 1 3.05683e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99423 | 0.99423 | 0.99423 | 0.0 | 76.84 Neigh | 0.11218 | 0.11218 | 0.11218 | 0.0 | 8.67 Comm | 0.055435 | 0.055435 | 0.055435 | 0.0 | 4.28 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.013492 | 0.013492 | 0.013492 | 0.0 | 1.04 Other | | 0.1183 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 108 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022552 -389.39474 -389.39474 -204.92027 25.067414 -1.5848161 -638.24342 -389.39474 0 1022600 -389.3996 -389.3996 2.0064705 -4.1033175 7.8919051 2.2308241 -389.3996 0 1022700 -389.39974 -389.39974 0.57111743 4.3801948 -4.7747775 2.1079349 -389.39974 0 1022800 -389.39974 -389.39974 -0.074485774 -0.12251561 -0.069244677 -0.03169703 -389.39974 0 1022900 -389.39974 -389.39974 -0.42465492 -0.70915925 -0.10126833 -0.46353718 -389.39974 0 1023000 -389.39975 -389.39975 -0.013329776 0.083188871 -0.089816283 -0.033361915 -389.39975 0 1023100 -389.39975 -389.39975 -0.029931306 -0.04084318 0.024007849 -0.072958585 -389.39975 0 1023200 -389.39975 -389.39975 -0.0029103696 -0.0040731031 -0.011738467 0.0070804613 -389.39975 0 1023300 -389.39975 -389.39975 -3.172919e-05 0.00079334341 -0.00068115547 -0.00020737551 -389.39975 0 1023400 -389.39975 -389.39975 -4.2786745e-06 -1.7188357e-05 1.3555273e-07 4.2167807e-06 -389.39975 0 1023500 -389.39975 -389.39975 1.607842e-07 1.3015242e-07 1.9390825e-07 1.5829195e-07 -389.39975 0 1023600 -389.39975 -389.39975 -3.6415921e-09 -4.4328116e-09 -4.1542708e-09 -2.337694e-09 -389.39975 0 1023664 -389.39975 -389.39975 -1.5319313e-09 3.5931043e-10 3.4896815e-09 -8.4447857e-09 -389.39975 0 Loop time of 0.871129 on 1 procs for 1112 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394736051 -389.399745055 -389.399745055 Force two-norm initial, final = 0.79267 1.1265e-11 Force max component initial, final = 0.757522 1.00267e-11 Final line search alpha, max atom move = 1 1.00267e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71639 | 0.71639 | 0.71639 | 0.0 | 82.24 Neigh | 0.026705 | 0.026705 | 0.026705 | 0.0 | 3.07 Comm | 0.029669 | 0.029669 | 0.029669 | 0.0 | 3.41 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.14 Other | | 0.09693 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023664 -389.48445 -389.48445 -120.43084 73.230281 32.57749 -467.10029 -389.48445 0 1023700 -389.4872 -389.4872 -7.788413 -38.769295 -1.3888216 16.792877 -389.4872 0 1023800 -389.48729 -389.48729 -3.7760289 -5.5562129 -1.8523189 -3.9195549 -389.48729 0 1023900 -389.4873 -389.4873 -3.205596 -1.6705373 -5.4775767 -2.4686741 -389.4873 0 1024000 -389.4873 -389.4873 -2.3617768 -1.7032511 -4.559713 -0.82236625 -389.4873 0 1024100 -389.48731 -389.48731 -0.20468145 -0.57439995 -0.42827152 0.38862713 -389.48731 0 1024200 -389.48731 -389.48731 -0.044612525 -0.032663781 -0.067902342 -0.033271451 -389.48731 0 1024300 -389.48731 -389.48731 -0.038651582 -0.053558868 -0.054953214 -0.0074426648 -389.48731 0 1024400 -389.48731 -389.48731 -0.00090031769 -0.00096371428 -0.00058446192 -0.0011527769 -389.48731 0 1024500 -389.48731 -389.48731 3.0555664e-06 -0.00018733227 9.332237e-05 0.0001031766 -389.48731 0 1024541 -389.48731 -389.48731 2.0513457e-07 7.7335867e-07 -1.0428849e-07 -5.3666464e-08 -389.48731 0 Loop time of 0.854267 on 1 procs for 877 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.484452619 -389.487307899 -389.487307899 Force two-norm initial, final = 0.588429 2.00627e-09 Force max component initial, final = 0.554244 9.17213e-10 Final line search alpha, max atom move = 0.5 4.58606e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69249 | 0.69249 | 0.69249 | 0.0 | 81.06 Neigh | 0.030439 | 0.030439 | 0.030439 | 0.0 | 3.56 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 2.93 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.12 Other | | 0.1051 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024541 -389.54301 -389.54301 -71.862038 36.115821 52.473302 -304.17524 -389.54301 0 1024600 -389.54431 -389.54431 -11.262474 -19.320246 0.84694129 -15.314117 -389.54431 0 1024700 -389.54433 -389.54433 -1.6045459 -3.2945651 -2.0026564 0.48358388 -389.54433 0 1024800 -389.54433 -389.54433 -2.2207414 -0.84494605 -2.7388105 -3.0784678 -389.54433 0 1024900 -389.54434 -389.54434 0.89954134 0.93633844 0.89258863 0.86969696 -389.54434 0 1025000 -389.54434 -389.54434 0.10788314 -0.021540222 0.25466064 0.09052901 -389.54434 0 1025100 -389.54434 -389.54434 0.021436731 -0.024684954 0.055613221 0.033381926 -389.54434 0 1025200 -389.54434 -389.54434 0.013910882 0.003378208 -0.0037576521 0.042112091 -389.54434 0 1025217 -389.54434 -389.54434 -0.011714795 -0.0087014348 -0.0094244527 -0.017018498 -389.54434 0 Loop time of 0.558947 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.543006658 -389.544337153 -389.544337153 Force two-norm initial, final = 0.386453 3.32015e-05 Force max component initial, final = 0.360869 2.01959e-05 Final line search alpha, max atom move = 1 2.01959e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45012 | 0.45012 | 0.45012 | 0.0 | 80.53 Neigh | 0.026107 | 0.026107 | 0.026107 | 0.0 | 4.67 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 3.54 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.14 Other | | 0.06197 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025217 -389.57124 -389.57124 -9.3082101 29.465271 63.65293 -121.04283 -389.57124 0 1025300 -389.57147 -389.57147 16.770601 11.537366 19.848045 18.926392 -389.57147 0 1025400 -389.57148 -389.57148 0.0027039209 0.0030012897 -0.0057843568 0.01089483 -389.57148 0 1025500 -389.57148 -389.57148 -0.00057401567 -0.00057721856 -0.00066535181 -0.00047947662 -389.57148 0 1025600 -389.57148 -389.57148 4.1062986e-05 -4.6007514e-05 -3.1514846e-05 0.00020071132 -389.57148 0 1025602 -389.57148 -389.57148 -7.3397039e-06 -9.1012956e-06 -6.4987258e-06 -6.4190904e-06 -389.57148 0 Loop time of 0.324219 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571237346 -389.571475546 -389.571475546 Force two-norm initial, final = 0.172385 3.39224e-08 Force max component initial, final = 0.143591 1.07959e-08 Final line search alpha, max atom move = 1 1.07959e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25951 | 0.25951 | 0.25951 | 0.0 | 80.04 Neigh | 0.016249 | 0.016249 | 0.016249 | 0.0 | 5.01 Comm | 0.011475 | 0.011475 | 0.011475 | 0.0 | 3.54 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.13 Other | | 0.03647 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025602 -389.57412 -389.57412 20.256073 -22.904713 63.175036 20.497897 -389.57412 0 1025700 -389.57413 -389.57413 0.24212065 0.33813891 0.32843596 0.059787072 -389.57413 0 1025800 -389.57413 -389.57413 0.16348213 0.093059913 0.10093912 0.29644735 -389.57413 0 1025900 -389.57414 -389.57414 0.16331632 0.15842761 0.037377622 0.29414372 -389.57414 0 1025967 -389.57414 -389.57414 0.025052445 0.025339309 0.010622669 0.039195358 -389.57414 0 Loop time of 0.322935 on 1 procs for 365 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 = -389.574124192 -389.574135033 -389.574135033 Force two-norm initial, final = 0.0837968 0.000109476 Force max component initial, final = 0.0749423 4.64969e-05 Final line search alpha, max atom move = 1 4.64969e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26876 | 0.26876 | 0.26876 | 0.0 | 83.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092587 | 0.0092587 | 0.0092587 | 0.0 | 2.87 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.12 Other | | 0.04445 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025967 -389.55923 -389.55923 -8.815902 -121.80068 47.158232 48.194739 -389.55923 0 1026000 -389.55928 -389.55928 0.41598242 0.71580462 0.13593427 0.39620836 -389.55928 0 1026100 -389.55928 -389.55928 0.055455674 0.055045888 0.076946786 0.034374349 -389.55928 0 1026200 -389.55928 -389.55928 0.21335081 0.330268 -0.089800705 0.39958514 -389.55928 0 1026300 -389.55928 -389.55928 0.044699924 0.019351403 0.054557847 0.060190524 -389.55928 0 1026400 -389.55928 -389.55928 0.00022862458 0.00028071358 0.00019936126 0.00020579889 -389.55928 0 1026403 -389.55928 -389.55928 -0.00020870259 -0.00022799237 -0.00021233214 -0.00018578327 -389.55928 0 Loop time of 0.348227 on 1 procs for 436 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.559226589 -389.559277115 -389.559277115 Force two-norm initial, final = 0.166263 4.68324e-07 Force max component initial, final = 0.144492 2.70511e-07 Final line search alpha, max atom move = 1 2.70511e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2956 | 0.2956 | 0.2956 | 0.0 | 84.89 Neigh | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 0.53 Comm | 0.011348 | 0.011348 | 0.011348 | 0.0 | 3.26 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.14 Other | | 0.03886 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026403 -389.53307 -389.53307 -38.293505 -198.61931 28.374919 55.363879 -389.53307 0 1026500 -389.53314 -389.53314 0.051077184 0.12812939 0.061534116 -0.036431949 -389.53314 0 1026600 -389.53314 -389.53314 0.0098197359 0.12404886 -0.17539317 0.08080352 -389.53314 0 1026700 -389.53314 -389.53314 -0.093802043 -0.10666388 -0.053620645 -0.1211216 -389.53314 0 1026800 -389.53314 -389.53314 0.001450495 -0.032575191 0.025061575 0.011865101 -389.53314 0 1026900 -389.53314 -389.53314 6.4285012e-06 -5.954945e-05 -0.0001060252 0.00018486015 -389.53314 0 1026980 -389.53314 -389.53314 6.9367851e-07 2.8228946e-07 -3.0640606e-06 4.8628066e-06 -389.53314 0 Loop time of 0.5629 on 1 procs for 577 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.533073692 -389.533143149 -389.533143149 Force two-norm initial, final = 0.247645 6.85507e-09 Force max component initial, final = 0.235618 5.76765e-09 Final line search alpha, max atom move = 1 5.76765e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4314 | 0.4314 | 0.4314 | 0.0 | 76.64 Neigh | 0.0059981 | 0.0059981 | 0.0059981 | 0.0 | 1.07 Comm | 0.055556 | 0.055556 | 0.055556 | 0.0 | 9.87 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.12 Other | | 0.06919 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026980 -389.50169 -389.50169 -50.241813 -210.80149 -3.5920893 63.668138 -389.50169 0 1027000 -389.50175 -389.50175 0.64019287 1.6414247 -0.24882634 0.52798025 -389.50175 0 1027100 -389.50176 -389.50176 0.48622952 0.44245468 0.0073848071 1.0088491 -389.50176 0 1027200 -389.50176 -389.50176 0.086462579 0.18511321 0.082518396 -0.0082438634 -389.50176 0 1027300 -389.50176 -389.50176 0.068650025 -0.020678049 0.16734099 0.059287133 -389.50176 0 1027400 -389.50176 -389.50176 -0.010606209 0.024764219 -0.029100691 -0.027482155 -389.50176 0 1027500 -389.50176 -389.50176 -6.7894203e-07 7.4225736e-06 -6.5642546e-06 -2.8951451e-06 -389.50176 0 1027549 -389.50176 -389.50176 2.5724301e-07 -1.0835787e-05 9.8445977e-07 1.0623057e-05 -389.50176 0 Loop time of 0.456909 on 1 procs for 569 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501686431 -389.501759356 -389.501759356 Force two-norm initial, final = 0.261937 1.81289e-08 Force max component initial, final = 0.250056 1.2856e-08 Final line search alpha, max atom move = 1 1.2856e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38809 | 0.38809 | 0.38809 | 0.0 | 84.94 Neigh | 0.0035396 | 0.0035396 | 0.0035396 | 0.0 | 0.77 Comm | 0.014477 | 0.014477 | 0.014477 | 0.0 | 3.17 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.14 Other | | 0.05005 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027549 -389.46896 -389.46896 -26.111602 -153.38283 -22.071651 97.11967 -389.46896 0 1027600 -389.46906 -389.46906 0.82047494 1.3031361 0.39734374 0.76094496 -389.46906 0 1027700 -389.46906 -389.46906 0.45149836 0.77655308 0.060816043 0.51712596 -389.46906 0 1027800 -389.46906 -389.46906 0.21146157 0.10284287 0.4603292 0.071212654 -389.46906 0 1027900 -389.46906 -389.46906 0.0046237844 0.0043851367 0.0053862735 0.0040999431 -389.46906 0 1028000 -389.46906 -389.46906 8.2963264e-05 7.9197466e-05 9.0533444e-05 7.9158882e-05 -389.46906 0 1028100 -389.46906 -389.46906 -2.3077203e-08 -6.8456608e-08 -2.7668011e-08 2.689301e-08 -389.46906 0 1028200 -389.46906 -389.46906 -7.5220125e-08 -2.1748113e-08 -6.5972658e-08 -1.379396e-07 -389.46906 0 1028300 -389.46906 -389.46906 5.2369319e-10 3.9068515e-09 -1.541998e-09 -7.9377401e-10 -389.46906 0 1028400 -389.46906 -389.46906 -1.1738255e-09 -1.9802682e-09 1.4309719e-11 -1.5555179e-09 -389.46906 0 1028479 -389.46906 -389.46906 -8.062721e-11 -3.9087002e-10 2.707614e-10 -1.2177301e-10 -389.46906 0 Loop time of 0.727042 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468960997 -389.469058618 -389.469058618 Force two-norm initial, final = 0.218476 8.72863e-13 Force max component initial, final = 0.181932 4.6369e-13 Final line search alpha, max atom move = 1 4.6369e-13 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60944 | 0.60944 | 0.60944 | 0.0 | 83.82 Neigh | 0.0075941 | 0.0075941 | 0.0075941 | 0.0 | 1.04 Comm | 0.024524 | 0.024524 | 0.024524 | 0.0 | 3.37 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.16 Other | | 0.08414 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028479 -389.43882 -389.43882 7.4616636 -60.937408 -32.04483 115.36723 -389.43882 0 1028500 -389.43892 -389.43892 -28.195403 -26.038173 -16.810488 -41.737547 -389.43892 0 1028600 -389.43893 -389.43893 1.2609298 2.6185406 0.443808 0.72044072 -389.43893 0 1028700 -389.43893 -389.43893 0.89797886 0.11026713 0.75270509 1.8309644 -389.43893 0 1028800 -389.43893 -389.43893 0.65660695 0.66667339 0.049546969 1.2536005 -389.43893 0 1028900 -389.43893 -389.43893 0.38414345 0.55429416 0.81594766 -0.21781147 -389.43893 0 1029000 -389.43893 -389.43893 0.1016782 0.10306498 -0.013230081 0.21519969 -389.43893 0 1029100 -389.43893 -389.43893 0.038327432 0.023232285 0.022675294 0.069074716 -389.43893 0 1029200 -389.43893 -389.43893 -0.00065668779 0.023158137 -0.013558865 -0.011569335 -389.43893 0 1029238 -389.43893 -389.43893 2.4282699e-05 0.00037928725 -0.00073148899 0.00042504984 -389.43893 0 Loop time of 0.621586 on 1 procs for 759 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438821726 -389.438932783 -389.438932783 Force two-norm initial, final = 0.162038 2.08764e-06 Force max component initial, final = 0.136835 8.67687e-07 Final line search alpha, max atom move = 1 8.67687e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50572 | 0.50572 | 0.50572 | 0.0 | 81.36 Neigh | 0.021009 | 0.021009 | 0.021009 | 0.0 | 3.38 Comm | 0.023864 | 0.023864 | 0.023864 | 0.0 | 3.84 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.14 Other | | 0.06999 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029238 -389.41426 -389.41426 28.807449 1.9982866 -41.425478 125.84954 -389.41426 0 1029300 -389.41436 -389.41436 1.19082 0.029480428 3.1966061 0.34637358 -389.41436 0 1029400 -389.41436 -389.41436 0.92852294 -0.004208885 2.5851487 0.20462903 -389.41436 0 1029500 -389.41437 -389.41437 0.63345933 0.16222278 0.78255771 0.9555975 -389.41437 0 1029600 -389.41437 -389.41437 -0.36575088 -0.19391453 -0.37860502 -0.5247331 -389.41437 0 1029700 -389.41437 -389.41437 -0.018859784 -9.306366e-05 -0.054553988 -0.0019323014 -389.41437 0 1029800 -389.41437 -389.41437 -0.049838283 -0.069763969 -0.040960316 -0.038790563 -389.41437 0 1029900 -389.41437 -389.41437 -0.047030015 -0.069517969 -0.011057127 -0.060514948 -389.41437 0 1030000 -389.41437 -389.41437 0.00028470006 0.0036432222 0.0010578876 -0.0038470096 -389.41437 0 1030013 -389.41437 -389.41437 -0.0016645522 -0.0016357169 -0.0017989978 -0.001558942 -389.41437 0 Loop time of 0.60303 on 1 procs for 775 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414255453 -389.414366428 -389.414366428 Force two-norm initial, final = 0.159284 3.63938e-06 Force max component initial, final = 0.14927 2.13414e-06 Final line search alpha, max atom move = 1 2.13414e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50375 | 0.50375 | 0.50375 | 0.0 | 83.54 Neigh | 0.012339 | 0.012339 | 0.012339 | 0.0 | 2.05 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 3.27 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.14 Other | | 0.0662 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1030013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030013 -389.39476 -389.39476 57.903543 48.410324 -30.797993 156.0983 -389.39476 0 1030100 -389.39492 -389.39492 4.0724856 3.958146 0.29510084 7.9642101 -389.39492 0 1030200 -389.39492 -389.39492 0.72088556 0.19676968 1.5644443 0.40144275 -389.39492 0 1030300 -389.39492 -389.39492 1.1753177 -0.18558853 2.3973527 1.3141889 -389.39492 0 1030400 -389.39492 -389.39492 0.0835911 -0.01317274 0.031150425 0.23279562 -389.39492 0 1030500 -389.39492 -389.39492 0.054123937 0.33503372 -0.12403505 -0.048626868 -389.39492 0 1030539 -389.39492 -389.39492 -0.036527035 -0.040975157 -0.025325008 -0.04328094 -389.39492 0 Loop time of 0.548232 on 1 procs for 526 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394763889 -389.394923562 -389.394923562 Force two-norm initial, final = 0.199338 0.000124841 Force max component initial, final = 0.185155 5.13328e-05 Final line search alpha, max atom move = 1 5.13328e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43624 | 0.43624 | 0.43624 | 0.0 | 79.57 Neigh | 0.010949 | 0.010949 | 0.010949 | 0.0 | 2.00 Comm | 0.014342 | 0.014342 | 0.014342 | 0.0 | 2.62 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.11 Other | | 0.08597 | | | 15.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030539 -389.37819 -389.37819 63.628981 43.491961 -16.721864 164.11685 -389.37819 0 1030600 -389.37835 -389.37835 1.981998 0.46891939 4.9779348 0.49913969 -389.37835 0 1030700 -389.37835 -389.37835 0.1929508 0.19219633 0.26342807 0.123228 -389.37835 0 1030800 -389.37835 -389.37835 0.02311225 0.13397169 0.084755271 -0.14939021 -389.37835 0 1030900 -389.37835 -389.37835 0.11104484 0.13794584 0.13103632 0.06415235 -389.37835 0 1030954 -389.37835 -389.37835 -1.2063395e-05 -0.00046744507 0.0010754445 -0.00064418964 -389.37835 0 Loop time of 0.333744 on 1 procs for 415 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378190546 -389.378352271 -389.378352271 Force two-norm initial, final = 0.203858 1.67073e-06 Force max component initial, final = 0.194682 1.27602e-06 Final line search alpha, max atom move = 1 1.27602e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26889 | 0.26889 | 0.26889 | 0.0 | 80.57 Neigh | 0.014905 | 0.014905 | 0.014905 | 0.0 | 4.47 Comm | 0.011762 | 0.011762 | 0.011762 | 0.0 | 3.52 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.05 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.14 Other | | 0.03756 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030954 -389.36308 -389.36308 30.548517 -65.846196 6.7786283 150.71312 -389.36308 0 1031000 -389.3632 -389.3632 0.74282459 -0.32584557 0.51888992 2.0354294 -389.3632 0 1031100 -389.36321 -389.36321 1.2380547 0.99828703 0.28262467 2.4332524 -389.36321 0 1031200 -389.36321 -389.36321 0.54363252 -0.13324129 1.1206479 0.64349096 -389.36321 0 1031300 -389.36321 -389.36321 0.23841766 0.37662536 0.2160534 0.12257423 -389.36321 0 1031400 -389.36321 -389.36321 -0.0038331122 -0.015637977 0.00052915219 0.0036094878 -389.36321 0 1031432 -389.36321 -389.36321 -2.6302463e-05 -0.00012158945 -1.9272063e-05 6.1954126e-05 -389.36321 0 Loop time of 0.422378 on 1 procs for 478 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363079427 -389.363213116 -389.363213116 Force two-norm initial, final = 0.19607 5.66147e-07 Force max component initial, final = 0.178798 1.44271e-07 Final line search alpha, max atom move = 1 1.44271e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33682 | 0.33682 | 0.33682 | 0.0 | 79.74 Neigh | 0.017534 | 0.017534 | 0.017534 | 0.0 | 4.15 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 3.34 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.14 Other | | 0.05323 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031432 -389.35211 -389.35211 54.369896 -43.022476 27.908303 178.22386 -389.35211 0 1031500 -389.3523 -389.3523 5.2290136 2.5845285 5.2244523 7.87806 -389.3523 0 1031600 -389.3523 -389.3523 0.48759315 0.66783676 1.002009 -0.20706632 -389.3523 0 1031700 -389.3523 -389.3523 0.46410199 0.64347547 -0.023831147 0.77266166 -389.3523 0 1031800 -389.3523 -389.3523 -0.57192975 -0.66328373 -0.037475238 -1.0150303 -389.3523 0 1031900 -389.3523 -389.3523 0.061931712 -0.008628125 0.072367816 0.12205545 -389.3523 0 1031979 -389.3523 -389.3523 -0.0026352245 -0.0017717209 -0.0039232665 -0.002210686 -389.3523 0 Loop time of 0.414887 on 1 procs for 547 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352111871 -389.35230234 -389.35230234 Force two-norm initial, final = 0.221001 1.05254e-05 Force max component initial, final = 0.211447 4.65524e-06 Final line search alpha, max atom move = 1 4.65524e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33939 | 0.33939 | 0.33939 | 0.0 | 81.80 Neigh | 0.013237 | 0.013237 | 0.013237 | 0.0 | 3.19 Comm | 0.014507 | 0.014507 | 0.014507 | 0.0 | 3.50 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.15 Other | | 0.04703 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031979 -389.34858 -389.34858 90.471393 1.2800754 46.024973 224.10913 -389.34858 0 1032000 -389.34882 -389.34882 13.724926 25.480676 8.2971096 7.3969921 -389.34882 0 1032100 -389.34888 -389.34888 3.2284297 3.084917 6.6838835 -0.083511379 -389.34888 0 1032200 -389.34888 -389.34888 3.5329858 4.0267849 5.5156074 1.0565652 -389.34888 0 1032300 -389.34889 -389.34889 2.2657676 3.6433839 1.754643 1.399276 -389.34889 0 1032400 -389.3489 -389.3489 0.61681401 0.76715879 1.6332072 -0.54992398 -389.3489 0 1032500 -389.3489 -389.3489 0.038663855 0.42676552 -0.49004312 0.17926917 -389.3489 0 1032600 -389.3489 -389.3489 -0.16474808 -0.27581395 -0.15658635 -0.061843949 -389.3489 0 1032700 -389.3489 -389.3489 -0.0252813 0.0013598508 -0.063471162 -0.013732589 -389.3489 0 1032800 -389.3489 -389.3489 0.0003548363 0.00035768465 0.00036511073 0.00034171351 -389.3489 0 1032900 -389.3489 -389.3489 7.3647995e-08 -2.3118853e-08 4.4750288e-08 1.9931255e-07 -389.3489 0 1033000 -389.3489 -389.3489 2.5589803e-08 -2.2294061e-09 -2.0307757e-08 9.9306571e-08 -389.3489 0 1033100 -389.3489 -389.3489 -1.1857484e-08 5.2401101e-10 -1.2585456e-08 -2.3511008e-08 -389.3489 0 1033127 -389.3489 -389.3489 -5.1129494e-09 -5.0496023e-09 -2.8753422e-09 -7.4139039e-09 -389.3489 0 Loop time of 1.21669 on 1 procs for 1148 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348584213 -389.348901978 -389.348901978 Force two-norm initial, final = 0.272758 1.19228e-11 Force max component initial, final = 0.265911 8.79562e-12 Final line search alpha, max atom move = 1 8.79562e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0109 | 1.0109 | 1.0109 | 0.0 | 83.09 Neigh | 0.020228 | 0.020228 | 0.020228 | 0.0 | 1.66 Comm | 0.049841 | 0.049841 | 0.049841 | 0.0 | 4.10 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.10 Other | | 0.1343 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033127 -389.35343 -389.35343 123.97066 62.545041 50.886432 258.48051 -389.35343 0 1033200 -389.35381 -389.35381 4.636289 -0.3692908 6.3866974 7.8914605 -389.35381 0 1033300 -389.35385 -389.35385 3.6877234 5.0042791 -0.64977707 6.7086683 -389.35385 0 1033400 -389.35386 -389.35386 3.6905145 8.4562359 -0.12352065 2.7388282 -389.35386 0 1033500 -389.35387 -389.35387 1.1172737 0.41655107 1.8928016 1.0424684 -389.35387 0 1033600 -389.35387 -389.35387 1.081216 2.1352478 0.44940891 0.65899137 -389.35387 0 1033700 -389.35387 -389.35387 0.73136154 0.69436348 1.1024349 0.39728621 -389.35387 0 1033800 -389.35387 -389.35387 0.28918383 -0.17366064 0.44839593 0.59281619 -389.35387 0 1033900 -389.35387 -389.35387 -0.0014210529 -0.0026829892 -0.0018254661 0.00024529666 -389.35387 0 1034000 -389.35387 -389.35387 9.3864919e-06 8.1224241e-06 6.4748038e-06 1.3562248e-05 -389.35387 0 1034100 -389.35387 -389.35387 -3.3968614e-07 -4.0268541e-07 -3.1292336e-07 -3.0344964e-07 -389.35387 0 1034152 -389.35387 -389.35387 -1.3768299e-08 -2.3598155e-09 -3.173795e-09 -3.5771287e-08 -389.35387 0 Loop time of 0.847125 on 1 procs for 1025 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353431116 -389.353874509 -389.353874509 Force two-norm initial, final = 0.322754 4.41618e-11 Force max component initial, final = 0.306742 4.24454e-11 Final line search alpha, max atom move = 1 4.24454e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68871 | 0.68871 | 0.68871 | 0.0 | 81.30 Neigh | 0.05434 | 0.05434 | 0.05434 | 0.0 | 6.41 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 3.00 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.12 Other | | 0.07742 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034152 -389.36488 -389.36488 168.90537 148.98404 50.925836 306.80623 -389.36488 0 1034200 -389.3655 -389.3655 -4.2603511 -5.3603787 -8.7747409 1.3540663 -389.3655 0 1034300 -389.36555 -389.36555 -1.7220372 -3.7962564 -0.47239528 -0.89745981 -389.36555 0 1034400 -389.36556 -389.36556 -3.0486958 -6.1229502 -1.2675924 -1.7555449 -389.36556 0 1034500 -389.36556 -389.36556 -1.4151318 -2.3367491 0.0097483407 -1.9183947 -389.36556 0 1034600 -389.36556 -389.36556 0.012478263 -0.0020638268 0.02299463 0.016503985 -389.36556 0 1034700 -389.36556 -389.36556 0.00034144321 -0.00046717729 -0.0018358979 0.0033274049 -389.36556 0 1034800 -389.36556 -389.36556 7.5008737e-05 -0.00052482374 0.00052606192 0.00022378803 -389.36556 0 1034900 -389.36556 -389.36556 1.4205525e-05 2.1760897e-05 1.8250067e-05 2.6056121e-06 -389.36556 0 1035000 -389.36556 -389.36556 -2.4488473e-08 -2.7735185e-08 -2.3827087e-08 -2.1903147e-08 -389.36556 0 1035077 -389.36556 -389.36556 -5.4883174e-10 2.6033078e-09 -2.7128952e-09 -1.5369079e-09 -389.36556 0 Loop time of 0.704154 on 1 procs for 925 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364881857 -389.365564001 -389.365564001 Force two-norm initial, final = 0.411042 8.14031e-12 Force max component initial, final = 0.364171 3.22166e-12 Final line search alpha, max atom move = 1 3.22166e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56361 | 0.56361 | 0.56361 | 0.0 | 80.04 Neigh | 0.024683 | 0.024683 | 0.024683 | 0.0 | 3.51 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 3.20 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.14 Other | | 0.09217 | | | 13.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035077 -389.38072 -389.38072 168.62045 175.94624 47.672452 282.24266 -389.38072 0 1035100 -389.38125 -389.38125 13.212592 9.8867385 -2.6930161 32.444053 -389.38125 0 1035200 -389.38138 -389.38138 0.61316202 0.5882869 0.66035884 0.5908403 -389.38138 0 1035300 -389.38139 -389.38139 0.919887 1.1183025 1.0001898 0.64116863 -389.38139 0 1035400 -389.38139 -389.38139 -0.23360244 -0.30854154 0.1322295 -0.52449527 -389.38139 0 1035500 -389.38139 -389.38139 -0.00035984015 -0.00025039322 -0.00023016323 -0.000598964 -389.38139 0 1035600 -389.38139 -389.38139 0.00021250346 0.00020666861 0.00020956622 0.00022127554 -389.38139 0 1035700 -389.38139 -389.38139 -1.5893023e-05 -1.1865005e-05 -2.2126152e-05 -1.3687913e-05 -389.38139 0 1035762 -389.38139 -389.38139 4.7833086e-06 5.6748498e-06 2.4838785e-06 6.1911977e-06 -389.38139 0 Loop time of 0.678832 on 1 procs for 685 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380724035 -389.381385804 -389.381385804 Force two-norm initial, final = 0.400775 1.04431e-08 Force max component initial, final = 0.335115 7.35054e-09 Final line search alpha, max atom move = 1 7.35054e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57115 | 0.57115 | 0.57115 | 0.0 | 84.14 Neigh | 0.024152 | 0.024152 | 0.024152 | 0.0 | 3.56 Comm | 0.029643 | 0.029643 | 0.029643 | 0.0 | 4.37 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.10 Other | | 0.05306 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035762 -389.3962 -389.3962 105.27478 102.45786 38.838925 174.52757 -389.3962 0 1035800 -389.39644 -389.39644 -9.6920419 -28.9517 4.0157756 -4.140201 -389.39644 0 1035900 -389.39646 -389.39646 0.87917055 -0.0075275576 1.121897 1.5231422 -389.39646 0 1036000 -389.39646 -389.39646 0.60355368 0.15741811 1.1520134 0.50122953 -389.39646 0 1036100 -389.39646 -389.39646 0.77750158 0.36685951 0.41046444 1.5551808 -389.39646 0 1036200 -389.39646 -389.39646 0.0021984293 -0.018316773 0.019884824 0.0050272371 -389.39646 0 1036300 -389.39646 -389.39646 0.00039982792 -0.00065955051 0.0017839009 7.5133364e-05 -389.39646 0 1036400 -389.39646 -389.39646 1.2998154e-05 5.0763007e-06 2.6118488e-05 7.7996734e-06 -389.39646 0 1036500 -389.39646 -389.39646 -1.0933185e-07 4.1508551e-07 -3.3876641e-07 -4.0431465e-07 -389.39646 0 1036600 -389.39646 -389.39646 7.4352191e-09 1.1829391e-08 -9.0221691e-09 1.9498435e-08 -389.39646 0 1036639 -389.39646 -389.39646 -1.7804588e-09 1.7607019e-09 4.1127905e-09 -1.1214869e-08 -389.39646 0 Loop time of 0.627746 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396195315 -389.396463717 -389.396463717 Force two-norm initial, final = 0.246066 1.6985e-11 Force max component initial, final = 0.207285 1.33193e-11 Final line search alpha, max atom move = 1 1.33193e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52127 | 0.52127 | 0.52127 | 0.0 | 83.04 Neigh | 0.014843 | 0.014843 | 0.014843 | 0.0 | 2.36 Comm | 0.02126 | 0.02126 | 0.02126 | 0.0 | 3.39 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.14 Other | | 0.06934 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 1036639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036639 -389.40459 -389.40459 25.817648 11.498553 25.914919 40.039471 -389.40459 0 1036700 -389.4046 -389.4046 -1.2232875 0.40886432 -1.7061599 -2.372567 -389.4046 0 1036800 -389.4046 -389.4046 -0.45387368 -0.75883286 -0.27312443 -0.32966374 -389.4046 0 1036900 -389.4046 -389.4046 -0.83561901 -1.3668572 -0.70880615 -0.4311937 -389.4046 0 1037000 -389.4046 -389.4046 -0.48899019 -0.5442829 -0.49864389 -0.42404379 -389.4046 0 1037100 -389.4046 -389.4046 0.006099965 -0.0039713513 -0.029884829 0.052156076 -389.4046 0 1037194 -389.4046 -389.4046 6.9571851e-05 8.4289095e-05 7.8547438e-05 4.5879022e-05 -389.4046 0 Loop time of 0.386072 on 1 procs for 555 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404590172 -389.404602102 -389.404602102 Force two-norm initial, final = 0.0584817 1.64406e-07 Force max component initial, final = 0.0475638 1.00135e-07 Final line search alpha, max atom move = 1 1.00135e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32495 | 0.32495 | 0.32495 | 0.0 | 84.17 Neigh | 0.003685 | 0.003685 | 0.003685 | 0.0 | 0.95 Comm | 0.013095 | 0.013095 | 0.013095 | 0.0 | 3.39 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.15 Other | | 0.04367 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1037194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037194 -389.40008 -389.40008 -29.617405 -68.485242 25.067173 -45.434146 -389.40008 0 1037200 -389.4001 -389.4001 5.4916861 2.8870691 6.7793605 6.8086288 -389.4001 0 1037300 -389.4001 -389.4001 -1.4708382 -2.8673443 -2.0432512 0.49808095 -389.4001 0 1037400 -389.4001 -389.4001 -0.49923017 0.22116542 -1.1520111 -0.56684487 -389.4001 0 1037500 -389.40011 -389.40011 -0.29360212 0.53319839 -0.89639812 -0.51760663 -389.40011 0 1037600 -389.40011 -389.40011 0.0103663 0.021751066 -0.056117177 0.065465011 -389.40011 0 1037700 -389.40011 -389.40011 -8.0636102e-06 2.093949e-05 -5.3188878e-06 -3.9811433e-05 -389.40011 0 1037800 -389.40011 -389.40011 1.3527766e-06 -3.7746547e-06 2.5166717e-06 5.3163129e-06 -389.40011 0 1037900 -389.40011 -389.40011 -7.430663e-09 -5.6006315e-09 -1.0583557e-08 -6.1078007e-09 -389.40011 0 1037963 -389.40011 -389.40011 2.3989325e-09 3.0844836e-09 1.378838e-09 2.7334758e-09 -389.40011 0 Loop time of 0.622354 on 1 procs for 769 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400082353 -389.40010537 -389.40010537 Force two-norm initial, final = 0.102346 5.59433e-12 Force max component initial, final = 0.0813587 3.66436e-12 Final line search alpha, max atom move = 1 3.66436e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53939 | 0.53939 | 0.53939 | 0.0 | 86.67 Neigh | 0.0049944 | 0.0049944 | 0.0049944 | 0.0 | 0.80 Comm | 0.017888 | 0.017888 | 0.017888 | 0.0 | 2.87 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.13 Other | | 0.05914 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037963 -389.37904 -389.37904 -67.788452 -106.32523 17.469587 -114.50972 -389.37904 0 1038000 -389.37913 -389.37913 0.13669522 -1.061645 1.198835 0.27289564 -389.37913 0 1038100 -389.37914 -389.37914 -0.41892593 -1.2194977 -0.20371 0.16642987 -389.37914 0 1038200 -389.37914 -389.37914 0.036575017 0.036299429 0.033271825 0.040153797 -389.37914 0 1038300 -389.37914 -389.37914 0.00071956842 0.0016022893 -0.0057075204 0.0062639364 -389.37914 0 1038400 -389.37914 -389.37914 0.0013353656 0.0012785038 0.0015303303 0.0011972626 -389.37914 0 1038500 -389.37914 -389.37914 1.1503187e-06 1.1770847e-06 1.0147849e-06 1.2590864e-06 -389.37914 0 1038600 -389.37914 -389.37914 -2.8064092e-09 3.6734575e-09 -1.3401147e-08 1.308462e-09 -389.37914 0 1038672 -389.37914 -389.37914 5.9894889e-10 3.3801945e-10 1.91358e-10 1.2674692e-09 -389.37914 0 Loop time of 0.712887 on 1 procs for 709 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379042476 -389.379137309 -389.379137309 Force two-norm initial, final = 0.18726 4.48267e-12 Force max component initial, final = 0.136028 1.50568e-12 Final line search alpha, max atom move = 1 1.50568e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60679 | 0.60679 | 0.60679 | 0.0 | 85.12 Neigh | 0.008172 | 0.008172 | 0.008172 | 0.0 | 1.15 Comm | 0.027455 | 0.027455 | 0.027455 | 0.0 | 3.85 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.10 Other | | 0.06962 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1038672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038672 -389.33743 -389.33743 -48.076727 -107.95056 2.0767347 -38.356357 -389.33743 0 1038700 -389.33763 -389.33763 1.6436914 3.6123222 0.78520623 0.53354561 -389.33763 0 1038800 -389.33763 -389.33763 0.80960445 -0.3472976 1.4106482 1.3654627 -389.33763 0 1038900 -389.33763 -389.33763 0.17451803 0.26978371 -0.0054026189 0.259173 -389.33763 0 1039000 -389.33763 -389.33763 0.1809797 0.32310592 0.0042561583 0.21557702 -389.33763 0 1039100 -389.33763 -389.33763 -0.0023677248 -0.0017775886 0.0005448645 -0.0058704505 -389.33763 0 1039200 -389.33763 -389.33763 6.23652e-05 7.6050007e-05 5.5851927e-05 5.5193666e-05 -389.33763 0 1039239 -389.33763 -389.33763 -3.0280651e-07 -8.4264519e-07 4.3133689e-06 -4.3791432e-06 -389.33763 0 Loop time of 0.753474 on 1 procs for 567 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337425882 -389.337632781 -389.337632781 Force two-norm initial, final = 0.146956 8.48271e-09 Force max component initial, final = 0.128221 5.2012e-09 Final line search alpha, max atom move = 1 5.2012e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61305 | 0.61305 | 0.61305 | 0.0 | 81.36 Neigh | 0.0014849 | 0.0014849 | 0.0014849 | 0.0 | 0.20 Comm | 0.042295 | 0.042295 | 0.042295 | 0.0 | 5.61 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.07 Other | | 0.096 | | | 12.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039239 -389.2698 -389.2698 7.5861055 -106.99689 0.28597816 129.46923 -389.2698 0 1039300 -389.27092 -389.27092 -1.7063053 0.41675857 -2.9040905 -2.6315838 -389.27092 0 1039400 -389.27092 -389.27092 -1.6497926 -2.3209039 -0.86474175 -1.7637322 -389.27092 0 1039500 -389.27093 -389.27093 -1.4028106 -0.57145502 -1.8168896 -1.8200873 -389.27093 0 1039600 -389.27093 -389.27093 -6.7255651 -7.2197253 -7.2548288 -5.7021414 -389.27093 0 1039700 -389.27093 -389.27093 0.19326672 0.19815772 0.16141848 0.22022396 -389.27093 0 1039800 -389.27093 -389.27093 0.00017277362 0.00018036965 0.0001576062 0.00018034501 -389.27093 0 1039828 -389.27093 -389.27093 8.6875211e-06 4.4450249e-05 -2.327186e-05 4.8841741e-06 -389.27093 0 Loop time of 0.616485 on 1 procs for 589 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269796449 -389.270928482 -389.270928482 Force two-norm initial, final = 0.236411 1.57507e-07 Force max component initial, final = 0.153771 5.2808e-08 Final line search alpha, max atom move = 1 5.2808e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49983 | 0.49983 | 0.49983 | 0.0 | 81.08 Neigh | 0.0048337 | 0.0048337 | 0.0048337 | 0.0 | 0.78 Comm | 0.01233 | 0.01233 | 0.01233 | 0.0 | 2.00 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.09 Other | | 0.09885 | | | 16.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 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 : 1039828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039828 -389.17813 -389.17813 121.74859 -5.0625931 21.019502 349.28885 -389.17813 0 1039900 -389.18123 -389.18123 -4.2929237 4.5534404 -6.1257271 -11.306484 -389.18123 0 1040000 -389.18124 -389.18124 -1.0096696 -0.95043622 -2.2610008 0.18242827 -389.18124 0 1040100 -389.18124 -389.18124 -0.86756649 -0.030798117 -1.7460218 -0.82587951 -389.18124 0 1040200 -389.18124 -389.18124 -0.15437993 0.13512209 -0.40397347 -0.1942884 -389.18124 0 1040300 -389.18124 -389.18124 -0.00022690005 -0.0007071451 -0.00058031518 0.00060676012 -389.18124 0 1040400 -389.18124 -389.18124 -2.8621524e-06 -3.0246046e-05 2.8739221e-05 -7.0796322e-06 -389.18124 0 1040500 -389.18124 -389.18124 -1.0741576e-06 -4.9308726e-06 1.0249178e-07 1.6059079e-06 -389.18124 0 1040600 -389.18124 -389.18124 -3.8095549e-08 -5.3326639e-08 -2.2930088e-08 -3.8029922e-08 -389.18124 0 1040665 -389.18124 -389.18124 1.3361024e-09 3.1824534e-09 -1.1598858e-09 1.9857397e-09 -389.18124 0 Loop time of 0.959442 on 1 procs for 837 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178130512 -389.181239467 -389.181239467 Force two-norm initial, final = 0.462662 4.76316e-12 Force max component initial, final = 0.414865 3.78161e-12 Final line search alpha, max atom move = 1 3.78161e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77995 | 0.77995 | 0.77995 | 0.0 | 81.29 Neigh | 0.043534 | 0.043534 | 0.043534 | 0.0 | 4.54 Comm | 0.023104 | 0.023104 | 0.023104 | 0.0 | 2.41 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.09 Other | | 0.1119 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 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 : 1040665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040665 -389.07065 -389.07065 256.28643 155.31649 60.884341 552.65846 -389.07065 0 1040700 -389.0762 -389.0762 12.405467 10.840487 30.695876 -4.319961 -389.0762 0 1040800 -389.07634 -389.07634 2.2039036 2.8039593 4.3458946 -0.53814326 -389.07634 0 1040900 -389.07635 -389.07635 3.4806385 2.802549 0.21293033 7.4264362 -389.07635 0 1041000 -389.07635 -389.07635 2.3187598 4.1875153 -0.56839645 3.3371607 -389.07635 0 1041100 -389.07635 -389.07635 0.028549159 0.029164333 0.084200212 -0.027717069 -389.07635 0 1041200 -389.07635 -389.07635 0.0027644106 0.020831087 0.0052554706 -0.017793326 -389.07635 0 1041300 -389.07635 -389.07635 0.0016261345 -0.0052337854 0.0019436738 0.0081685151 -389.07635 0 1041312 -389.07635 -389.07635 0.015869416 0.01793759 0.013217304 0.016453354 -389.07635 0 Loop time of 0.579468 on 1 procs for 647 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.070649853 -389.076354508 -389.076354508 Force two-norm initial, final = 0.737349 3.88879e-05 Force max component initial, final = 0.656556 2.13215e-05 Final line search alpha, max atom move = 1 2.13215e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44956 | 0.44956 | 0.44956 | 0.0 | 77.58 Neigh | 0.037716 | 0.037716 | 0.037716 | 0.0 | 6.51 Comm | 0.017573 | 0.017573 | 0.017573 | 0.0 | 3.03 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.11 Other | | 0.07386 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041312 -388.95719 -388.95719 361.94053 277.39191 99.535446 708.89424 -388.95719 0 1041400 -388.96537 -388.96537 -2.7193438 -8.7048167 6.2420912 -5.6953059 -388.96537 0 1041500 -388.96544 -388.96544 1.998303 2.0834681 1.2066123 2.7048286 -388.96544 0 1041600 -388.96544 -388.96544 -0.013543389 0.12448028 0.0043832201 -0.16949367 -388.96544 0 1041700 -388.96544 -388.96544 0.080488547 0.08302552 0.083525039 0.074915081 -388.96544 0 1041800 -388.96544 -388.96544 0.010697161 -0.007501241 0.030334735 0.0092579898 -388.96544 0 1041900 -388.96544 -388.96544 0.034308351 0.021475507 0.048223672 0.033225873 -388.96544 0 1042000 -388.96544 -388.96544 0.011092319 0.017943334 0.0050863556 0.010247268 -388.96544 0 1042073 -388.96544 -388.96544 -8.5024171e-07 8.9858388e-07 1.4966359e-07 -3.5989726e-06 -388.96544 0 Loop time of 0.493503 on 1 procs for 761 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.957194956 -388.965438799 -388.965438799 Force two-norm initial, final = 0.965656 5.90271e-08 Force max component initial, final = 0.842518 1.73453e-08 Final line search alpha, max atom move = 1 1.73453e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39698 | 0.39698 | 0.39698 | 0.0 | 80.44 Neigh | 0.026426 | 0.026426 | 0.026426 | 0.0 | 5.35 Comm | 0.017563 | 0.017563 | 0.017563 | 0.0 | 3.56 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.14 Other | | 0.05172 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042073 -388.8458 -388.8458 409.49938 321.9866 124.96195 781.54959 -388.8458 0 1042100 -388.85498 -388.85498 -20.054545 18.878633 51.371913 -130.41418 -388.85498 0 1042200 -388.85558 -388.85558 0.80453609 0.77708525 0.82580745 0.81071557 -388.85558 0 1042300 -388.85559 -388.85559 -0.0019218288 0.14907401 0.042104964 -0.19694446 -388.85559 0 1042400 -388.85559 -388.85559 -0.039130117 -0.063941755 -0.078386151 0.024937555 -388.85559 0 1042444 -388.85559 -388.85559 0.0015904394 0.0084063212 0.0084179086 -0.012052912 -388.85559 0 Loop time of 0.247531 on 1 procs for 371 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.845804028 -388.855586618 -388.855586618 Force two-norm initial, final = 1.06975 2.02892e-05 Force max component initial, final = 0.929424 1.43343e-05 Final line search alpha, max atom move = 1 1.43343e-05 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19131 | 0.19131 | 0.19131 | 0.0 | 77.29 Neigh | 0.021964 | 0.021964 | 0.021964 | 0.0 | 8.87 Comm | 0.009042 | 0.009042 | 0.009042 | 0.0 | 3.65 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.13 Other | | 0.02484 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042444 -388.74164 -388.74164 429.35427 334.24001 141.22078 812.60203 -388.74164 0 1042500 -388.7525 -388.7525 -17.968244 -29.204379 -22.309787 -2.3905657 -388.7525 0 1042600 -388.7526 -388.7526 -4.5262445 -2.4322405 -4.0647705 -7.0817225 -388.7526 0 1042700 -388.75262 -388.75262 -7.2423107 -10.817546 -8.2712648 -2.6381212 -388.75262 0 1042800 -388.75265 -388.75265 -4.1811756 -4.1436255 -4.3657858 -4.0341154 -388.75265 0 1042900 -388.75268 -388.75268 0.14327933 0.2536066 0.097813526 0.078417848 -388.75268 0 1043000 -388.75268 -388.75268 0.043119232 0.042406661 0.044232917 0.042718118 -388.75268 0 1043100 -388.75268 -388.75268 6.999679e-05 0.00020573298 3.9064734e-06 3.5091248e-07 -388.75268 0 1043200 -388.75268 -388.75268 -3.9952894e-07 -1.6194254e-05 1.7120644e-05 -2.1249771e-06 -388.75268 0 1043300 -388.75268 -388.75268 1.0724768e-09 2.6064417e-10 1.8680725e-09 1.0887136e-09 -388.75268 0 1043344 -388.75268 -388.75268 3.4785813e-10 -6.0190569e-10 1.5648817e-09 8.0598415e-11 -388.75268 0 Loop time of 0.857265 on 1 procs for 900 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 = -388.741640717 -388.752681152 -388.752681152 Force two-norm initial, final = 1.11001 2.5992e-12 Force max component initial, final = 0.967025 1.86364e-12 Final line search alpha, max atom move = 1 1.86364e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70395 | 0.70395 | 0.70395 | 0.0 | 82.12 Neigh | 0.042181 | 0.042181 | 0.042181 | 0.0 | 4.92 Comm | 0.040548 | 0.040548 | 0.040548 | 0.0 | 4.73 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.09 Other | | 0.06964 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14588 ave 14588 max 14588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14588 Ave neighs/atom = 125.759 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043344 -388.65074 -388.65074 431.75316 338.18607 164.11067 792.96273 -388.65074 0 1043400 -388.66275 -388.66275 4.0512802 -7.4235934 15.489637 4.0877973 -388.66275 0 1043500 -388.66299 -388.66299 -0.62034045 -0.99384417 -0.99371254 0.12653537 -388.66299 0 1043600 -388.663 -388.663 -0.8010861 -0.61610329 -1.0243541 -0.76280093 -388.663 0 1043700 -388.663 -388.663 -0.0083109598 -0.034852052 0.094795311 -0.084876139 -388.663 0 1043800 -388.663 -388.663 -0.0035064299 -0.034260887 0.06084264 -0.037101043 -388.663 0 1043900 -388.663 -388.663 9.2279625e-06 2.9641357e-05 -3.7173269e-06 1.7598573e-06 -388.663 0 1044000 -388.663 -388.663 1.0362038e-05 9.8915142e-06 8.8649565e-06 1.2329644e-05 -388.663 0 1044100 -388.663 -388.663 -1.3786846e-08 3.2198504e-08 -2.8762622e-08 -4.4796421e-08 -388.663 0 1044135 -388.663 -388.663 6.9548227e-09 7.9605743e-09 4.2796345e-09 8.6242594e-09 -388.663 0 Loop time of 0.523999 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650740599 -388.662999579 -388.662999579 Force two-norm initial, final = 1.09094 1.6283e-11 Force max component initial, final = 0.944418 1.02711e-11 Final line search alpha, max atom move = 1 1.02711e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42065 | 0.42065 | 0.42065 | 0.0 | 80.28 Neigh | 0.026882 | 0.026882 | 0.026882 | 0.0 | 5.13 Comm | 0.018907 | 0.018907 | 0.018907 | 0.0 | 3.61 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.14 Other | | 0.05669 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044135 -388.6721 -388.6721 -44.470249 1.8044818 -43.476029 -91.739201 -388.6721 0 1044200 -388.67227 -388.67227 0.13986723 0.19641228 0.024786967 0.19840245 -388.67227 0 1044300 -388.67228 -388.67228 -0.64592342 -0.67591022 -0.50401692 -0.75784312 -388.67228 0 1044400 -388.67228 -388.67228 -0.00089808935 -0.00049552448 -0.00084647828 -0.0013522653 -388.67228 0 1044500 -388.67228 -388.67228 -0.00037470886 -0.00036816493 -0.00035946061 -0.00039650105 -388.67228 0 1044600 -388.67228 -388.67228 6.554223e-08 2.2299139e-06 -1.7167832e-06 -3.1650401e-07 -388.67228 0 1044700 -388.67228 -388.67228 -1.6200286e-08 4.6172283e-08 -1.5998175e-07 6.5208609e-08 -388.67228 0 1044723 -388.67228 -388.67228 -2.2342471e-09 -4.4470288e-09 4.8280113e-09 -7.0837237e-09 -388.67228 0 Loop time of 0.389241 on 1 procs for 588 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.67210235 -388.672282666 -388.672282666 Force two-norm initial, final = 0.124673 1.51321e-11 Force max component initial, final = 0.109369 8.44529e-12 Final line search alpha, max atom move = 1 8.44529e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32342 | 0.32342 | 0.32342 | 0.0 | 83.09 Neigh | 0.011379 | 0.011379 | 0.011379 | 0.0 | 2.92 Comm | 0.013429 | 0.013429 | 0.013429 | 0.0 | 3.45 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.14 Other | | 0.04037 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 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 : 1044723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044723 -388.59046 -388.59046 427.4982 370.75456 170.08335 741.65667 -388.59046 0 1044800 -388.60397 -388.60397 15.300474 0.62883876 23.347137 21.925445 -388.60397 0 1044900 -388.60475 -388.60475 -7.5081029 -18.701756 -1.7667655 -2.0557875 -388.60475 0 1045000 -388.60487 -388.60487 5.4252798 3.4110616 2.1843782 10.6804 -388.60487 0 1045100 -388.60491 -388.60491 -3.9665307 -5.7965911 -4.7320015 -1.3709997 -388.60491 0 1045200 -388.60491 -388.60491 -0.011340623 0.0087130774 0.011478824 -0.054213771 -388.60491 0 1045300 -388.60491 -388.60491 0.051305367 0.05036362 0.047951945 0.055600537 -388.60491 0 1045400 -388.60491 -388.60491 0.06499063 0.041941626 0.10989833 0.043131933 -388.60491 0 1045500 -388.60491 -388.60491 6.2235957e-05 0.00012677828 -0.00082845605 0.00088838564 -388.60491 0 1045600 -388.60491 -388.60491 7.4040714e-07 1.4757067e-06 1.1320271e-06 -3.8651238e-07 -388.60491 0 1045700 -388.60491 -388.60491 8.8666327e-09 -5.081612e-08 3.1784736e-08 4.5631282e-08 -388.60491 0 1045800 -388.60491 -388.60491 -2.3439513e-09 -3.6858538e-10 -4.0512288e-10 -6.2581457e-09 -388.60491 0 1045825 -388.60491 -388.60491 -1.6214616e-08 -6.2725916e-09 -2.1203326e-08 -2.1167929e-08 -388.60491 0 Loop time of 0.815365 on 1 procs for 1102 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.590458975 -388.604911638 -388.604911638 Force two-norm initial, final = 1.04747 3.77569e-11 Force max component initial, final = 0.884072 2.53127e-11 Final line search alpha, max atom move = 1 2.53127e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61783 | 0.61783 | 0.61783 | 0.0 | 75.77 Neigh | 0.086723 | 0.086723 | 0.086723 | 0.0 | 10.64 Comm | 0.030301 | 0.030301 | 0.030301 | 0.0 | 3.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.13 Other | | 0.07929 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 260 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045825 -388.55523 -388.55523 411.19391 420.11321 167.38527 646.08324 -388.55523 0 1045900 -388.57399 -388.57399 41.885032 47.969462 58.746126 18.939509 -388.57399 0 1046000 -388.57579 -388.57579 16.180209 24.375183 6.8791705 17.286275 -388.57579 0 1046100 -388.576 -388.576 8.6829663 13.963035 1.4079592 10.677905 -388.576 0 1046200 -388.57636 -388.57636 -0.36521993 -2.2732828 1.7126262 -0.53500324 -388.57636 0 1046300 -388.5765 -388.5765 -5.2871536 -3.1791104 -4.7900778 -7.8922726 -388.5765 0 1046400 -388.57651 -388.57651 -1.7002372 -2.682224 -1.3004436 -1.1180439 -388.57651 0 1046500 -388.57651 -388.57651 -0.55989215 -0.36971519 -1.1301171 -0.17984419 -388.57651 0 1046600 -388.57651 -388.57651 -0.20558821 -0.75263256 0.54633502 -0.41046709 -388.57651 0 1046700 -388.57651 -388.57651 -0.10446027 -0.11677737 -0.012296104 -0.18430734 -388.57651 0 1046800 -388.57651 -388.57651 -0.41699643 -0.61656283 -0.66185065 0.02742419 -388.57651 0 1046900 -388.57651 -388.57651 0.16232377 0.040729574 0.27744744 0.16879429 -388.57651 0 1047000 -388.57651 -388.57651 9.9935005e-05 0.00015147433 -0.0012487854 0.0013971161 -388.57651 0 1047100 -388.57651 -388.57651 3.2549581e-06 -4.2516025e-05 2.1892115e-05 3.0388785e-05 -388.57651 0 1047200 -388.57651 -388.57651 2.9350114e-07 1.4874153e-06 -2.3165258e-06 1.7096139e-06 -388.57651 0 1047300 -388.57651 -388.57651 -2.5054925e-08 -2.1110967e-08 1.4062859e-08 -6.8116667e-08 -388.57651 0 1047330 -388.57651 -388.57651 -4.1134539e-09 5.2175656e-10 9.8235861e-10 -1.3844477e-08 -388.57651 0 Loop time of 1.08355 on 1 procs for 1505 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.555229981 -388.576511981 -388.576511981 Force two-norm initial, final = 0.968311 2.06938e-11 Force max component initial, final = 0.771192 1.65191e-11 Final line search alpha, max atom move = 1 1.65191e-11 Iterations, force evaluations = 1505 3010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84799 | 0.84799 | 0.84799 | 0.0 | 78.26 Neigh | 0.087898 | 0.087898 | 0.087898 | 0.0 | 8.11 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 3.56 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.13 Other | | 0.1075 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 263 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047330 -388.57038 -388.57038 408.25807 466.51669 120.7662 637.49131 -388.57038 0 1047400 -388.58298 -388.58298 -20.445965 -44.428036 -13.102814 -3.8070457 -388.58298 0 1047500 -388.58342 -388.58342 -10.143203 -3.8678169 -5.4237225 -21.138069 -388.58342 0 1047600 -388.58349 -388.58349 -7.5334409 -13.110743 -0.46623722 -9.0233428 -388.58349 0 1047700 -388.58354 -388.58354 16.131447 1.1879096 33.959415 13.247017 -388.58354 0 1047800 -388.58354 -388.58354 1.8335915 1.1133793 3.1497848 1.2376104 -388.58354 0 1047900 -388.58355 -388.58355 1.3316166 1.4859599 1.4976094 1.0112803 -388.58355 0 1048000 -388.58355 -388.58355 1.5932335 2.8267243 0.9821739 0.97080216 -388.58355 0 1048100 -388.58356 -388.58356 0.97766335 0.41102825 2.452087 0.069874827 -388.58356 0 1048200 -388.58356 -388.58356 0.064299167 0.12127196 0.08105905 -0.0094335048 -388.58356 0 1048300 -388.58356 -388.58356 0.03353114 -0.014599179 0.070559694 0.044632903 -388.58356 0 1048400 -388.58356 -388.58356 -0.03611679 -0.031835726 -0.044389597 -0.032125048 -388.58356 0 1048500 -388.58356 -388.58356 -3.0250524e-05 -3.6349609e-05 -3.2590923e-05 -2.181104e-05 -388.58356 0 1048560 -388.58356 -388.58356 2.0102243e-08 4.7116617e-06 -1.0761554e-05 6.1101991e-06 -388.58356 0 Loop time of 0.910694 on 1 procs for 1230 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.570375167 -388.583557709 -388.583557709 Force two-norm initial, final = 0.973679 1.64622e-08 Force max component initial, final = 0.762606 1.28979e-08 Final line search alpha, max atom move = 1 1.28979e-08 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67727 | 0.67727 | 0.67727 | 0.0 | 74.37 Neigh | 0.099545 | 0.099545 | 0.099545 | 0.0 | 10.93 Comm | 0.032964 | 0.032964 | 0.032964 | 0.0 | 3.62 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.13 Other | | 0.09955 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 297 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048560 -388.59833 -388.59833 323.39217 376.74432 101.81458 491.6176 -388.59833 0 1048600 -388.6029 -388.6029 -25.963415 -95.723742 61.31946 -43.485962 -388.6029 0 1048700 -388.60354 -388.60354 -1.6902551 -2.2300074 -0.94627145 -1.8944864 -388.60354 0 1048800 -388.60354 -388.60354 -1.2572342 -1.6450123 -0.27336478 -1.8533256 -388.60354 0 1048900 -388.60355 -388.60355 -0.68596324 -1.4232058 -0.51717321 -0.11751068 -388.60355 0 1049000 -388.60355 -388.60355 -0.42998586 0.47433617 -0.82642048 -0.93787327 -388.60355 0 1049100 -388.60355 -388.60355 -0.083341431 0.20908522 -0.34475114 -0.11435837 -388.60355 0 1049200 -388.60355 -388.60355 0.34372134 0.36886983 0.23185653 0.43043766 -388.60355 0 1049300 -388.60355 -388.60355 0.081196486 -0.35984087 0.61117892 -0.0077485969 -388.60355 0 1049400 -388.60355 -388.60355 0.0032379937 0.0034978292 0.012892145 -0.0066759925 -388.60355 0 1049500 -388.60355 -388.60355 0.00020424466 0.00056386797 0.00036589327 -0.00031702724 -388.60355 0 1049600 -388.60355 -388.60355 9.6170097e-05 0.00072461108 -0.00014199418 -0.00029410661 -388.60355 0 1049700 -388.60355 -388.60355 -3.157874e-07 -7.9074572e-07 1.2900182e-07 -2.856183e-07 -388.60355 0 1049800 -388.60355 -388.60355 -1.8225824e-09 -8.4250948e-09 -4.287963e-10 3.3861438e-09 -388.60355 0 1049887 -388.60355 -388.60355 1.047806e-08 9.6904018e-09 1.0306525e-08 1.1437253e-08 -388.60355 0 Loop time of 1.20039 on 1 procs for 1327 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 = -388.598331789 -388.603548508 -388.603548508 Force two-norm initial, final = 0.76295 2.70604e-11 Force max component initial, final = 0.589037 1.37059e-11 Final line search alpha, max atom move = 1 1.37059e-11 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97867 | 0.97867 | 0.97867 | 0.0 | 81.53 Neigh | 0.018606 | 0.018606 | 0.018606 | 0.0 | 1.55 Comm | 0.044971 | 0.044971 | 0.044971 | 0.0 | 3.75 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.11 Other | | 0.1566 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 51 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 : 1049887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049887 -388.6209 -388.6209 196.22958 224.46082 78.25633 285.97161 -388.6209 0 1049900 -388.62194 -388.62194 -166.14068 -178.17172 -195.7413 -124.50902 -388.62194 0 1050000 -388.62231 -388.62231 -3.0560664 -4.2459116 -0.16774596 -4.7545415 -388.62231 0 1050100 -388.62231 -388.62231 -2.0406298 0.39500265 -2.0929397 -4.4239523 -388.62231 0 1050200 -388.62231 -388.62231 -1.8286096 -0.52922141 -3.6012406 -1.3553668 -388.62231 0 1050300 -388.62232 -388.62232 0.027845819 -0.088957656 0.010669493 0.16182562 -388.62232 0 1050400 -388.62232 -388.62232 0.024674186 -0.0062804554 0.082487366 -0.0021843536 -388.62232 0 1050500 -388.62232 -388.62232 0.0045374667 0.024279046 0.0004005282 -0.011067175 -388.62232 0 1050600 -388.62232 -388.62232 0.028796346 -0.018108345 0.12279127 -0.018293891 -388.62232 0 1050700 -388.62232 -388.62232 3.6145493e-06 9.5163558e-05 7.86101e-05 -0.00016293001 -388.62232 0 1050800 -388.62232 -388.62232 -3.3593882e-07 3.2447262e-06 4.0749593e-06 -8.327502e-06 -388.62232 0 1050900 -388.62232 -388.62232 -4.6709647e-09 6.0708139e-08 -1.7901641e-07 1.0429537e-07 -388.62232 0 1050908 -388.62232 -388.62232 -1.0085305e-07 -6.0360697e-08 -1.1184337e-07 -1.3035508e-07 -388.62232 0 Loop time of 1.34165 on 1 procs for 1021 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620903354 -388.622316518 -388.622316518 Force two-norm initial, final = 0.452129 2.21812e-10 Force max component initial, final = 0.342966 1.56355e-10 Final line search alpha, max atom move = 1 1.56355e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 81.70 Neigh | 0.033991 | 0.033991 | 0.033991 | 0.0 | 2.53 Comm | 0.076863 | 0.076863 | 0.076863 | 0.0 | 5.73 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.08 Other | | 0.1334 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1050908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050908 -388.63151 -388.63151 70.073202 84.090793 22.934756 103.19406 -388.63151 0 1051000 -388.6317 -388.6317 -0.0068536537 1.0927948 -5.6348962 4.5215404 -388.6317 0 1051100 -388.6317 -388.6317 0.18903763 -0.17004554 0.73034416 0.0068142775 -388.6317 0 1051200 -388.6317 -388.6317 -0.020263646 -0.19720006 -0.17306224 0.30947136 -388.6317 0 1051300 -388.6317 -388.6317 -0.066575508 -0.093242622 -0.067325797 -0.039158104 -388.6317 0 1051400 -388.6317 -388.6317 5.1892548e-06 3.0325375e-05 -2.3783531e-05 9.0259205e-06 -388.6317 0 1051500 -388.6317 -388.6317 1.2894949e-05 1.8183298e-05 -7.5019996e-06 2.8003548e-05 -388.6317 0 1051600 -388.6317 -388.6317 -4.3282157e-08 -6.3121435e-07 -1.1408662e-07 6.1545451e-07 -388.6317 0 1051700 -388.6317 -388.6317 -3.3930184e-08 -5.4561506e-08 1.1046761e-08 -5.8275806e-08 -388.6317 0 1051754 -388.6317 -388.6317 2.1646293e-09 1.9660365e-09 2.7806529e-09 1.7471986e-09 -388.6317 0 Loop time of 0.520369 on 1 procs for 846 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.631509408 -388.63170038 -388.63170038 Force two-norm initial, final = 0.164525 8.14854e-12 Force max component initial, final = 0.123817 3.337e-12 Final line search alpha, max atom move = 1 3.337e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43391 | 0.43391 | 0.43391 | 0.0 | 83.39 Neigh | 0.0089195 | 0.0089195 | 0.0089195 | 0.0 | 1.71 Comm | 0.018618 | 0.018618 | 0.018618 | 0.0 | 3.58 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.14 Other | | 0.05805 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1051754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051754 -388.63018 -388.63018 -11.238431 -13.540427 -3.7586786 -16.416188 -388.63018 0 1051800 -388.63019 -388.63019 0.26777208 -0.12079729 0.45460425 0.46950926 -388.63019 0 1051900 -388.63019 -388.63019 0.1891981 0.25391226 -0.085655849 0.39933789 -388.63019 0 1052000 -388.63019 -388.63019 0.55120205 0.97159297 0.46127197 0.22074119 -388.63019 0 1052100 -388.63019 -388.63019 0.056465369 0.074702508 -0.031049392 0.12574299 -388.63019 0 1052200 -388.63019 -388.63019 -0.00025561624 -0.00089033095 -0.0014508771 0.0015743593 -388.63019 0 1052300 -388.63019 -388.63019 0.00019083406 0.00027675001 0.00014774976 0.0001480024 -388.63019 0 1052400 -388.63019 -388.63019 -1.9466828e-08 -7.0297862e-08 1.1114991e-07 -9.9252537e-08 -388.63019 0 1052500 -388.63019 -388.63019 -1.3823866e-08 3.9648185e-08 -5.2490126e-08 -2.8629656e-08 -388.63019 0 1052583 -388.63019 -388.63019 7.5363941e-10 6.0433023e-10 4.7348268e-10 1.1831053e-09 -388.63019 0 Loop time of 0.527329 on 1 procs for 829 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 = -388.630184786 -388.630189548 -388.630189548 Force two-norm initial, final = 0.0263118 2.12366e-12 Force max component initial, final = 0.0197001 1.41977e-12 Final line search alpha, max atom move = 1 1.41977e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44852 | 0.44852 | 0.44852 | 0.0 | 85.06 Neigh | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.35 Comm | 0.017984 | 0.017984 | 0.017984 | 0.0 | 3.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.15 Other | | 0.05804 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052583 -388.6176 -388.6176 -93.446145 -112.67678 -30.912147 -136.7495 -388.6176 0 1052600 -388.61786 -388.61786 6.4912547 -2.0784365 4.4468953 17.105305 -388.61786 0 1052700 -388.61793 -388.61793 -0.88405423 -1.4426837 -0.08967407 -1.1198049 -388.61793 0 1052800 -388.61793 -388.61793 -1.1842573 -2.6764261 -0.91237086 0.036024902 -388.61793 0 1052900 -388.61793 -388.61793 -0.31315411 -0.4146416 -0.16318969 -0.36163104 -388.61793 0 1053000 -388.61794 -388.61794 -0.024033561 0.0088543548 -0.0055706409 -0.075384398 -388.61794 0 1053100 -388.61794 -388.61794 -1.4611452e-06 0.00051846432 0.00029555516 -0.00081840291 -388.61794 0 1053162 -388.61794 -388.61794 -1.1117967e-05 -3.2633429e-05 -8.0731607e-06 7.3526875e-06 -388.61794 0 Loop time of 0.378682 on 1 procs for 579 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617598187 -388.617935116 -388.617935116 Force two-norm initial, final = 0.219033 5.96782e-08 Force max component initial, final = 0.164101 3.91557e-08 Final line search alpha, max atom move = 1 3.91557e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31157 | 0.31157 | 0.31157 | 0.0 | 82.28 Neigh | 0.011814 | 0.011814 | 0.011814 | 0.0 | 3.12 Comm | 0.012814 | 0.012814 | 0.012814 | 0.0 | 3.38 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.14 Other | | 0.04186 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1053162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053162 -388.59585 -388.59585 -206.19714 -253.97626 -83.04127 -281.57388 -388.59585 0 1053200 -388.59746 -388.59746 -5.3068109 -51.221976 31.855689 3.4458543 -388.59746 0 1053300 -388.59764 -388.59764 -1.3162357 -1.6869808 -0.52779401 -1.7339324 -388.59764 0 1053400 -388.59765 -388.59765 -2.0719446 -1.0535674 -1.3845807 -3.7776856 -388.59765 0 1053500 -388.59765 -388.59765 -1.5191114 -1.4732603 -0.83341084 -2.250663 -388.59765 0 1053600 -388.59766 -388.59766 -1.4455102 -0.57403224 -2.4631455 -1.2993528 -388.59766 0 1053700 -388.59767 -388.59767 -1.2095631 -1.7326969 -0.20552769 -1.6904647 -388.59767 0 1053800 -388.59767 -388.59767 -0.59450271 -1.2244693 -0.23316386 -0.32587495 -388.59767 0 1053900 -388.59767 -388.59767 -0.84804993 -0.75915102 -0.34416492 -1.4408339 -388.59767 0 1054000 -388.59767 -388.59767 -0.18817311 0.036020421 -0.39746829 -0.20307146 -388.59767 0 1054100 -388.59767 -388.59767 -0.052693453 -0.26552666 -0.044293617 0.15173991 -388.59767 0 1054200 -388.59767 -388.59767 -0.018730951 -0.012467816 -0.0054330402 -0.038291998 -388.59767 0 1054300 -388.59767 -388.59767 -0.0010792295 -0.00093375553 -0.0011158038 -0.0011881293 -388.59767 0 1054400 -388.59767 -388.59767 -4.7828738e-05 -6.4457903e-05 -3.7915759e-05 -4.1112553e-05 -388.59767 0 1054480 -388.59767 -388.59767 -2.2462031e-07 3.923598e-07 -1.5303531e-06 4.6413237e-07 -388.59767 0 Loop time of 1.3128 on 1 procs for 1318 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.595853557 -388.597670562 -388.597670562 Force two-norm initial, final = 0.472096 3.84439e-09 Force max component initial, final = 0.337818 1.83483e-09 Final line search alpha, max atom move = 1 1.83483e-09 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0784 | 1.0784 | 1.0784 | 0.0 | 82.14 Neigh | 0.024048 | 0.024048 | 0.024048 | 0.0 | 1.83 Comm | 0.043524 | 0.043524 | 0.043524 | 0.0 | 3.32 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.09 Other | | 0.1654 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 67 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 : 1054480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054480 -388.57337 -388.57337 -306.21498 -382.53657 -105.32879 -430.77958 -388.57337 0 1054500 -388.57712 -388.57712 -11.419403 -38.18057 -36.901519 40.823881 -388.57712 0 1054600 -388.57851 -388.57851 31.746198 27.972602 33.437752 33.82824 -388.57851 0 1054700 -388.57855 -388.57855 0.60823686 0.094475679 0.43767121 1.2925637 -388.57855 0 1054800 -388.57855 -388.57855 0.24721938 0.18096548 0.099631101 0.46106156 -388.57855 0 1054900 -388.57855 -388.57855 0.2419726 -0.18338521 0.7478939 0.16140911 -388.57855 0 1054917 -388.57855 -388.57855 -0.02163297 -0.030811582 -0.018608542 -0.015478786 -388.57855 0 Loop time of 0.622336 on 1 procs for 437 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 = -388.573366358 -388.578548825 -388.578548825 Force two-norm initial, final = 0.712041 6.43212e-05 Force max component initial, final = 0.516524 3.69166e-05 Final line search alpha, max atom move = 1 3.69166e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49773 | 0.49773 | 0.49773 | 0.0 | 79.98 Neigh | 0.058029 | 0.058029 | 0.058029 | 0.0 | 9.32 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 1.76 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.06 Other | | 0.05518 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054917 -388.56358 -388.56358 -396.91199 -471.71644 -126.8512 -592.16834 -388.56358 0 1055000 -388.57715 -388.57715 5.3281602 -27.018879 47.577758 -4.5743986 -388.57715 0 1055100 -388.57744 -388.57744 -12.242581 -19.968002 -1.4022912 -15.357449 -388.57744 0 1055200 -388.57748 -388.57748 -9.2430921 -9.6599636 0.043250135 -18.112563 -388.57748 0 1055300 -388.57758 -388.57758 1.3623902 1.0967301 1.6821784 1.3082622 -388.57758 0 1055400 -388.57759 -388.57759 -0.028287009 -0.013250122 -0.065142325 -0.0064685789 -388.57759 0 1055500 -388.57759 -388.57759 -0.003014798 -0.0036629069 0.0015875496 -0.0069690367 -388.57759 0 1055600 -388.57759 -388.57759 7.1490256e-05 0.00020237256 0.00026071631 -0.0002486181 -388.57759 0 1055623 -388.57759 -388.57759 -9.8333937e-08 -2.313116e-06 6.7270883e-07 1.3454054e-06 -388.57759 0 Loop time of 1.05961 on 1 procs for 706 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.563578936 -388.577588542 -388.577588542 Force two-norm initial, final = 0.934291 4.01579e-08 Force max component initial, final = 0.709272 7.57947e-09 Final line search alpha, max atom move = 0.5 3.78973e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65743 | 0.65743 | 0.65743 | 0.0 | 62.04 Neigh | 0.25225 | 0.25225 | 0.25225 | 0.0 | 23.81 Comm | 0.030286 | 0.030286 | 0.030286 | 0.0 | 2.86 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.07 Other | | 0.1187 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14526 ave 14526 max 14526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14526 Ave neighs/atom = 125.224 Neighbor list builds = 277 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055623 -388.59354 -388.59354 -461.41597 -461.67527 -180.52838 -742.04425 -388.59354 0 1055700 -388.61781 -388.61781 -8.2303933 11.95344 -27.758142 -8.886479 -388.61781 0 1055800 -388.61865 -388.61865 -1.2694351 0.45204432 -2.6315647 -1.628785 -388.61865 0 1055900 -388.61866 -388.61866 -0.63827394 -1.2934282 -0.59808028 -0.023313313 -388.61866 0 1056000 -388.61867 -388.61867 0.0023772072 -0.13779948 0.00054369163 0.14438741 -388.61867 0 1056100 -388.61867 -388.61867 -0.0065290418 -0.0059062239 -0.0079898494 -0.0056910521 -388.61867 0 1056200 -388.61867 -388.61867 2.8128872e-05 7.5875957e-05 -1.672836e-05 2.5239021e-05 -388.61867 0 1056300 -388.61867 -388.61867 1.630666e-05 -8.8959749e-05 0.00016302337 -2.5143646e-05 -388.61867 0 1056400 -388.61867 -388.61867 4.218926e-09 -1.0064669e-06 -4.9956669e-07 1.5186904e-06 -388.61867 0 1056500 -388.61867 -388.61867 1.1974592e-09 3.594425e-09 -4.2039617e-09 4.2019142e-09 -388.61867 0 1056554 -388.61867 -388.61867 -4.285407e-09 1.9289081e-08 -3.1807757e-08 -3.3754476e-10 -388.61867 0 Loop time of 0.736122 on 1 procs for 931 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.59353585 -388.618667836 -388.618667836 Force two-norm initial, final = 1.08882 4.44902e-11 Force max component initial, final = 0.887128 3.79332e-11 Final line search alpha, max atom move = 1 3.79332e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58759 | 0.58759 | 0.58759 | 0.0 | 79.82 Neigh | 0.035427 | 0.035427 | 0.035427 | 0.0 | 4.81 Comm | 0.023218 | 0.023218 | 0.023218 | 0.0 | 3.15 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.12 Other | | 0.08884 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14546 ave 14546 max 14546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14546 Ave neighs/atom = 125.397 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056554 -388.68078 -388.68078 -432.64412 -378.17947 -188.00157 -731.75132 -388.68078 0 1056600 -388.69437 -388.69437 -4.201729 -12.780126 -5.8564033 6.0313424 -388.69437 0 1056700 -388.69533 -388.69533 3.1077864 3.3763737 9.2557909 -3.3088053 -388.69533 0 1056800 -388.69534 -388.69534 0.50010625 0.48817407 0.40935951 0.60278518 -388.69534 0 1056900 -388.69534 -388.69534 0.00018205159 -0.00060404769 -0.00016031811 0.0013105206 -388.69534 0 1057000 -388.69534 -388.69534 6.840947e-08 8.5039617e-06 -7.7287215e-06 -5.7001183e-07 -388.69534 0 1057095 -388.69534 -388.69534 2.3917356e-09 -1.1334081e-09 8.4098673e-09 -1.0125235e-10 -388.69534 0 Loop time of 0.497283 on 1 procs for 541 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.680782299 -388.695340285 -388.695340285 Force two-norm initial, final = 1.03887 1.02692e-11 Force max component initial, final = 0.872906 1.00205e-11 Final line search alpha, max atom move = 1 1.00205e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4076 | 0.4076 | 0.4076 | 0.0 | 81.97 Neigh | 0.024071 | 0.024071 | 0.024071 | 0.0 | 4.84 Comm | 0.013747 | 0.013747 | 0.013747 | 0.0 | 2.76 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.10 Other | | 0.05127 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057095 -388.77989 -388.77989 -460.10012 -348.71246 -179.02272 -852.56519 -388.77989 0 1057100 -388.78775 -388.78775 400.22541 433.07168 163.4196 604.18495 -388.78775 0 1057200 -388.79333 -388.79333 10.01695 12.403727 31.019504 -13.37238 -388.79333 0 1057300 -388.79346 -388.79346 2.9448539 11.171087 -5.6842253 3.3477 -388.79346 0 1057400 -388.79346 -388.79346 0.7452875 2.2723493 -0.59389511 0.55740831 -388.79346 0 1057500 -388.79346 -388.79346 0.21893151 0.94933987 -0.19653208 -0.096013272 -388.79346 0 1057600 -388.79346 -388.79346 0.002013428 0.00020384709 -0.019034667 0.024871104 -388.79346 0 1057700 -388.79346 -388.79346 -0.00081487337 -0.00097039429 -0.00080856406 -0.00066566175 -388.79346 0 1057800 -388.79346 -388.79346 -1.449139e-07 2.6346969e-09 1.1086463e-06 -1.5460227e-06 -388.79346 0 1057900 -388.79346 -388.79346 -1.8968375e-07 -1.7310747e-07 -1.906995e-07 -2.0524428e-07 -388.79346 0 1058000 -388.79346 -388.79346 -1.8204628e-10 -1.1905819e-09 1.7928775e-09 -1.1484344e-09 -388.79346 0 1058042 -388.79346 -388.79346 1.3251197e-09 1.4766091e-09 3.3301975e-09 -8.3144763e-10 -388.79346 0 Loop time of 0.785623 on 1 procs for 947 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.779887229 -388.793463583 -388.793463583 Force two-norm initial, final = 1.15514 4.71757e-12 Force max component initial, final = 1.01587 3.96415e-12 Final line search alpha, max atom move = 1 3.96415e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56724 | 0.56724 | 0.56724 | 0.0 | 72.20 Neigh | 0.089719 | 0.089719 | 0.089719 | 0.0 | 11.42 Comm | 0.024409 | 0.024409 | 0.024409 | 0.0 | 3.11 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.13 Other | | 0.1031 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058042 -388.8957 -388.8957 -485.33711 -338.7833 -163.26476 -953.96328 -388.8957 0 1058100 -388.90899 -388.90899 6.1771424 -0.89732552 7.2069938 12.221759 -388.90899 0 1058200 -388.90939 -388.90939 -1.6682399 -1.9535383 -2.0997404 -0.95144108 -388.90939 0 1058300 -388.9094 -388.9094 -0.66976573 -0.67878625 -1.0308059 -0.29970502 -388.9094 0 1058400 -388.9094 -388.9094 -0.08881785 -0.31845827 0.11870344 -0.066698725 -388.9094 0 1058500 -388.9094 -388.9094 0.26592864 0.17240615 0.19264567 0.43273411 -388.9094 0 1058600 -388.9094 -388.9094 0.29670078 0.63649259 0.13380935 0.11980041 -388.9094 0 1058700 -388.9094 -388.9094 0.053763375 0.11041631 0.19469454 -0.14382072 -388.9094 0 1058800 -388.9094 -388.9094 -0.037110753 -0.036070206 -0.038021234 -0.037240817 -388.9094 0 1058900 -388.9094 -388.9094 0.0032243317 0.0051985539 0.0024777276 0.0019967135 -388.9094 0 1059000 -388.9094 -388.9094 -2.9561283e-05 -0.00030327014 -0.00037485028 0.00058943657 -388.9094 0 1059020 -388.9094 -388.9094 1.4580413e-05 -8.834917e-05 -8.7408656e-06 0.00014083127 -388.9094 0 Loop time of 0.849695 on 1 procs for 978 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.895703072 -388.909399804 -388.909399804 Force two-norm initial, final = 1.2615 3.57131e-07 Force max component initial, final = 1.13554 1.67657e-07 Final line search alpha, max atom move = 1 1.67657e-07 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69363 | 0.69363 | 0.69363 | 0.0 | 81.63 Neigh | 0.030198 | 0.030198 | 0.030198 | 0.0 | 3.55 Comm | 0.024467 | 0.024467 | 0.024467 | 0.0 | 2.88 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.11 Other | | 0.1003 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059020 -389.02483 -389.02483 -489.10351 -319.33686 -143.74494 -1004.2287 -389.02483 0 1059100 -389.03803 -389.03803 -47.627578 -51.161451 -24.253442 -67.467841 -389.03803 0 1059200 -389.0382 -389.0382 2.2100515 -3.1982712 5.4643846 4.3640409 -389.0382 0 1059300 -389.0382 -389.0382 0.39015147 0.056121938 0.7451809 0.36915156 -389.0382 0 1059400 -389.0382 -389.0382 -0.29084055 -0.23066089 -0.29304065 -0.3488201 -389.0382 0 1059500 -389.0382 -389.0382 0.014662221 -0.070380919 -0.094556971 0.20892455 -389.0382 0 1059600 -389.0382 -389.0382 -0.00025587668 -0.00047700994 -0.0014427136 0.0011520935 -389.0382 0 1059700 -389.0382 -389.0382 0.0032341933 0.0030973092 0.0034731727 0.0031320979 -389.0382 0 1059800 -389.0382 -389.0382 3.4268156e-07 -4.5025528e-05 4.9124668e-05 -3.0710951e-06 -389.0382 0 1059900 -389.0382 -389.0382 -7.3389203e-09 -3.2408861e-08 1.1212505e-09 9.2708499e-09 -389.0382 0 1060000 -389.0382 -389.0382 7.1811463e-09 2.7053024e-09 1.823495e-08 6.0318693e-10 -389.0382 0 1060009 -389.0382 -389.0382 -3.8415889e-09 -9.9378589e-10 -2.3177431e-09 -8.2132375e-09 -389.0382 0 Loop time of 0.82068 on 1 procs for 989 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024827277 -389.038202881 -389.038202881 Force two-norm initial, final = 1.30756 1.17213e-11 Force max component initial, final = 1.19425 9.76881e-12 Final line search alpha, max atom move = 1 9.76881e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65606 | 0.65606 | 0.65606 | 0.0 | 79.94 Neigh | 0.05611 | 0.05611 | 0.05611 | 0.0 | 6.84 Comm | 0.027582 | 0.027582 | 0.027582 | 0.0 | 3.36 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.12 Other | | 0.07975 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 130 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060009 -389.16187 -389.16187 -436.72913 -254.66139 -106.64323 -948.88278 -389.16187 0 1060100 -389.17268 -389.17268 -15.012037 1.0147526 2.7815858 -48.832448 -389.17268 0 1060200 -389.17272 -389.17272 2.6029385 -2.1775338 -0.27646146 10.262811 -389.17272 0 1060300 -389.17274 -389.17274 -1.032236 -2.7740414 1.0018561 -1.3245229 -389.17274 0 1060400 -389.17274 -389.17274 0.27767641 0.55199623 -0.088050279 0.36908327 -389.17274 0 1060500 -389.17274 -389.17274 0.10510554 0.14230496 0.20323146 -0.030219798 -389.17274 0 1060600 -389.17274 -389.17274 0.19855431 -0.04665485 0.55594348 0.086374303 -389.17274 0 1060700 -389.17274 -389.17274 0.064268216 0.070675054 -0.0033626913 0.12549228 -389.17274 0 1060800 -389.17274 -389.17274 0.00064311711 0.00033378123 0.0001003222 0.0014952479 -389.17274 0 1060900 -389.17274 -389.17274 1.6719903e-07 4.5828328e-05 1.7024315e-05 -6.2351046e-05 -389.17274 0 1061000 -389.17274 -389.17274 -2.2438036e-05 -3.4771172e-05 -1.4984021e-05 -1.7558916e-05 -389.17274 0 1061100 -389.17274 -389.17274 -1.2432425e-06 -1.1812165e-06 -1.2626646e-06 -1.2858463e-06 -389.17274 0 1061193 -389.17274 -389.17274 1.3585324e-08 1.78511e-08 1.8375662e-08 4.529208e-09 -389.17274 0 Loop time of 0.945131 on 1 procs for 1184 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161866815 -389.17274349 -389.17274349 Force two-norm initial, final = 1.21768 3.1003e-11 Force max component initial, final = 1.12744 2.18182e-11 Final line search alpha, max atom move = 1 2.18182e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75136 | 0.75136 | 0.75136 | 0.0 | 79.50 Neigh | 0.060822 | 0.060822 | 0.060822 | 0.0 | 6.44 Comm | 0.0332 | 0.0332 | 0.0332 | 0.0 | 3.51 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.13 Other | | 0.09827 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061193 -389.29306 -389.29306 -324.69734 -112.41077 -60.555858 -801.12538 -389.29306 0 1061200 -389.29853 -389.29853 -9.180775 1.8958773 4.115701 -33.553903 -389.29853 0 1061300 -389.30073 -389.30073 0.85754301 -0.13654585 0.20998511 2.4991898 -389.30073 0 1061400 -389.30073 -389.30073 1.2096862 3.3695449 -0.5787278 0.83824156 -389.30073 0 1061500 -389.30073 -389.30073 1.257485 1.9658046 0.29589451 1.510756 -389.30073 0 1061600 -389.30073 -389.30073 -0.26079206 -0.77096294 0.2786195 -0.29003275 -389.30073 0 1061700 -389.30073 -389.30073 -0.15649697 -0.19916449 -0.11437554 -0.15595087 -389.30073 0 1061800 -389.30073 -389.30073 -0.010832087 -0.016373554 -0.0012320182 -0.01489069 -389.30073 0 1061900 -389.30073 -389.30073 -0.0042013287 -0.12844095 0.080198814 0.035638145 -389.30073 0 1062000 -389.30073 -389.30073 -0.00017460554 0.0016362032 -0.0014133689 -0.00074665097 -389.30073 0 1062031 -389.30073 -389.30073 3.832447e-07 3.7050644e-06 -4.5916256e-06 2.0362953e-06 -389.30073 0 Loop time of 0.593255 on 1 procs for 838 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293062576 -389.300733328 -389.300733328 Force two-norm initial, final = 1.00413 2.01847e-08 Force max component initial, final = 0.951221 6.12754e-09 Final line search alpha, max atom move = 1 6.12754e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47918 | 0.47918 | 0.47918 | 0.0 | 80.77 Neigh | 0.03064 | 0.03064 | 0.03064 | 0.0 | 5.16 Comm | 0.020529 | 0.020529 | 0.020529 | 0.0 | 3.46 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.14 Other | | 0.06188 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062031 -389.40523 -389.40523 -205.89716 21.326864 -14.847827 -624.17051 -389.40523 0 1062100 -389.40999 -389.40999 -2.7983835 -1.5832367 -4.2699322 -2.5419815 -389.40999 0 1062200 -389.41004 -389.41004 -7.4291619 -9.4033785 -8.8068293 -4.0772779 -389.41004 0 1062300 -389.41004 -389.41004 0.096517169 0.091349316 0.1129115 0.085290689 -389.41004 0 1062400 -389.41004 -389.41004 -0.038775849 -0.036913897 -0.040571523 -0.038842128 -389.41004 0 1062500 -389.41004 -389.41004 -3.504566e-06 7.0359889e-05 -0.00014365947 6.2785887e-05 -389.41004 0 1062600 -389.41004 -389.41004 -1.3916676e-05 -1.3736844e-05 -8.1909073e-06 -1.9822277e-05 -389.41004 0 1062700 -389.41004 -389.41004 -4.9254148e-10 -9.9371907e-08 3.2635759e-08 6.5258523e-08 -389.41004 0 1062795 -389.41004 -389.41004 -1.4290765e-09 -1.0006501e-09 -7.836443e-10 -2.5029352e-09 -389.41004 0 Loop time of 0.485389 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405228064 -389.410044131 -389.410044131 Force two-norm initial, final = 0.775592 3.92695e-12 Force max component initial, final = 0.74077 2.97155e-12 Final line search alpha, max atom move = 1 2.97155e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39711 | 0.39711 | 0.39711 | 0.0 | 81.81 Neigh | 0.022283 | 0.022283 | 0.022283 | 0.0 | 4.59 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 3.41 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.14 Other | | 0.04868 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062795 -389.48878 -389.48878 -119.5172 66.776807 22.996129 -448.32455 -389.48878 0 1062800 -389.49073 -389.49073 -94.19883 -166.49843 -93.183305 -22.914761 -389.49073 0 1062900 -389.49143 -389.49143 -3.8070261 -8.7157585 -0.75284444 -1.9524755 -389.49143 0 1063000 -389.49143 -389.49143 -2.2499803 -1.6967009 -1.0768878 -3.9763521 -389.49143 0 1063100 -389.49144 -389.49144 -2.2018257 -3.5768502 -2.0571176 -0.97150927 -389.49144 0 1063200 -389.49145 -389.49145 1.3367972 4.2780387 0.0070941206 -0.27474113 -389.49145 0 1063300 -389.49145 -389.49145 1.2531443 1.6233394 1.3279894 0.80810416 -389.49145 0 1063400 -389.49145 -389.49145 0.95002011 1.9367241 -0.095928962 1.0092652 -389.49145 0 1063500 -389.49145 -389.49145 -0.47819406 -0.28376717 -0.21240339 -0.93841161 -389.49145 0 1063600 -389.49145 -389.49145 0.09512922 0.077242987 0.087346782 0.12079789 -389.49145 0 1063700 -389.49145 -389.49145 -7.1414373e-05 0.0016119561 -0.0014476609 -0.00037853825 -389.49145 0 1063800 -389.49145 -389.49145 -2.3454247e-08 2.2902078e-06 -2.0778402e-06 -2.8273031e-07 -389.49145 0 1063900 -389.49145 -389.49145 -2.258015e-07 -2.3592237e-07 -2.1171893e-07 -2.2976321e-07 -389.49145 0 1064000 -389.49145 -389.49145 -4.9128265e-09 1.9559493e-08 -3.4588985e-08 2.9101277e-10 -389.49145 0 1064051 -389.49145 -389.49145 -5.406662e-09 -1.887164e-09 -5.4601583e-09 -8.8726637e-09 -389.49145 0 Loop time of 0.816807 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.488778995 -389.491451896 -389.491451896 Force two-norm initial, final = 0.563961 1.28052e-11 Force max component initial, final = 0.531931 1.05309e-11 Final line search alpha, max atom move = 1 1.05309e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68009 | 0.68009 | 0.68009 | 0.0 | 83.26 Neigh | 0.020453 | 0.020453 | 0.020453 | 0.0 | 2.50 Comm | 0.027535 | 0.027535 | 0.027535 | 0.0 | 3.37 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.03 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.15 Other | | 0.08732 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064051 -389.5408 -389.5408 -63.666641 35.079528 50.092309 -276.17176 -389.5408 0 1064100 -389.54191 -389.54191 0.92010366 -3.8127481 -2.0053817 8.5784407 -389.54191 0 1064200 -389.54193 -389.54193 1.1614822 1.5154285 0.45117019 1.5178479 -389.54193 0 1064300 -389.54194 -389.54194 1.2416363 2.7656499 1.0075454 -0.048286272 -389.54194 0 1064400 -389.54194 -389.54194 0.63728904 1.1474903 0.5049571 0.25941967 -389.54194 0 1064500 -389.54194 -389.54194 -0.11685845 -0.12953439 -0.10235019 -0.11869077 -389.54194 0 1064600 -389.54194 -389.54194 -6.053764e-05 -0.00023742719 0.00024870419 -0.00019288993 -389.54194 0 1064700 -389.54194 -389.54194 4.3371269e-07 1.8785665e-05 -9.2611218e-06 -8.223405e-06 -389.54194 0 1064768 -389.54194 -389.54194 6.4156081e-06 1.8047657e-06 9.8529737e-06 7.589085e-06 -389.54194 0 Loop time of 0.486675 on 1 procs for 717 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540802768 -389.541936905 -389.541936905 Force two-norm initial, final = 0.352147 1.49724e-08 Force max component initial, final = 0.327625 1.16866e-08 Final line search alpha, max atom move = 1 1.16866e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39939 | 0.39939 | 0.39939 | 0.0 | 82.07 Neigh | 0.018397 | 0.018397 | 0.018397 | 0.0 | 3.78 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 3.41 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.14 Other | | 0.05148 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064768 -389.56253 -389.56253 6.7733585 31.742881 65.803917 -77.226722 -389.56253 0 1064800 -389.56262 -389.56262 4.1200283 5.5897335 0.63728262 6.1330688 -389.56262 0 1064900 -389.56263 -389.56263 1.6732338 -0.84379091 2.1139055 3.7495869 -389.56263 0 1065000 -389.56263 -389.56263 0.37579454 0.52690274 -0.092584104 0.69306497 -389.56263 0 1065100 -389.56263 -389.56263 0.43255896 0.59431738 -0.10180466 0.80516415 -389.56263 0 1065200 -389.56263 -389.56263 0.0022503057 -0.00019502198 -0.010072319 0.017018258 -389.56263 0 1065300 -389.56263 -389.56263 0.0084548044 0.0073326141 0.010591071 0.0074407285 -389.56263 0 1065400 -389.56263 -389.56263 7.0486958e-06 7.2084665e-05 -2.561673e-05 -2.5321848e-05 -389.56263 0 1065500 -389.56263 -389.56263 2.7993087e-08 2.1940977e-08 4.4274442e-08 1.7763842e-08 -389.56263 0 1065600 -389.56263 -389.56263 8.0523867e-10 -2.4762663e-11 2.7803909e-09 -3.3991226e-10 -389.56263 0 1065656 -389.56263 -389.56263 -6.7039069e-09 -1.083422e-08 5.4885281e-10 -9.8263535e-09 -389.56263 0 Loop time of 0.585427 on 1 procs for 888 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56252893 -389.562629396 -389.562629396 Force two-norm initial, final = 0.129877 2.00303e-11 Force max component initial, final = 0.0916072 1.28513e-11 Final line search alpha, max atom move = 1 1.28513e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49298 | 0.49298 | 0.49298 | 0.0 | 84.21 Neigh | 0.008642 | 0.008642 | 0.008642 | 0.0 | 1.48 Comm | 0.019555 | 0.019555 | 0.019555 | 0.0 | 3.34 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.03 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.13 Other | | 0.06332 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 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 : 1065656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065656 -389.55894 -389.55894 44.888792 -20.522573 76.08505 79.103899 -389.55894 0 1065700 -389.55905 -389.55905 1.3325082 1.7255498 1.6742179 0.59775696 -389.55905 0 1065800 -389.55905 -389.55905 0.62895912 1.1371306 0.28330537 0.46644145 -389.55905 0 1065900 -389.55905 -389.55905 0.12551774 -0.069242639 0.26943945 0.17635641 -389.55905 0 1066000 -389.55905 -389.55905 0.035584335 0.064294852 0.025504588 0.016953566 -389.55905 0 1066100 -389.55905 -389.55905 -0.00074601776 -0.0064028208 0.0018847495 0.0022800179 -389.55905 0 1066200 -389.55905 -389.55905 -2.0270819e-06 -2.5498996e-06 -2.1859958e-06 -1.3453502e-06 -389.55905 0 1066216 -389.55905 -389.55905 -1.689047e-08 3.1272844e-07 1.704032e-07 -5.3380304e-07 -389.55905 0 Loop time of 0.352748 on 1 procs for 560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.558936277 -389.559053693 -389.559053693 Force two-norm initial, final = 0.137344 2.81388e-09 Force max component initial, final = 0.093835 7.70445e-10 Final line search alpha, max atom move = 1 7.70445e-10 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29759 | 0.29759 | 0.29759 | 0.0 | 84.36 Neigh | 0.0040834 | 0.0040834 | 0.0040834 | 0.0 | 1.16 Comm | 0.011703 | 0.011703 | 0.011703 | 0.0 | 3.32 Output | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.02 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.14 Other | | 0.0388 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 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 : 1066216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066216 -389.5383 -389.5383 23.502001 -112.35495 69.333086 113.52786 -389.5383 0 1066300 -389.53849 -389.53849 0.030761598 2.3199993 -0.38251262 -1.8452018 -389.53849 0 1066400 -389.53849 -389.53849 0.0002493852 0.0025031007 0.002150591 -0.0039055361 -389.53849 0 1066476 -389.53849 -389.53849 0.00062942931 0.00030027019 0.00091640327 0.00067161446 -389.53849 0 Loop time of 0.171177 on 1 procs for 260 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538297915 -389.538493752 -389.538493752 Force two-norm initial, final = 0.211381 2.45901e-06 Force max component initial, final = 0.134677 1.08706e-06 Final line search alpha, max atom move = 1 1.08706e-06 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14101 | 0.14101 | 0.14101 | 0.0 | 82.38 Neigh | 0.005873 | 0.005873 | 0.005873 | 0.0 | 3.43 Comm | 0.0058103 | 0.0058103 | 0.0058103 | 0.0 | 3.39 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.04 Modify | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.14 Other | | 0.01819 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066476 -389.50735 -389.50735 -10.00948 -185.36273 43.723696 111.6106 -389.50735 0 1066500 -389.50752 -389.50752 4.2219119 6.6726366 6.4047716 -0.41167258 -389.50752 0 1066600 -389.50753 -389.50753 -1.1597276 -0.90027823 -0.084034912 -2.4948697 -389.50753 0 1066700 -389.50753 -389.50753 -1.2945988 -1.7847169 -1.6708157 -0.42826383 -389.50753 0 1066800 -389.50753 -389.50753 -0.65122282 -0.14427638 -0.96804629 -0.8413458 -389.50753 0 1066900 -389.50753 -389.50753 -0.047547345 -0.0895722 0.043788359 -0.096858195 -389.50753 0 1067000 -389.50753 -389.50753 -0.0079421386 0.046141547 -0.063200259 -0.0067677043 -389.50753 0 1067100 -389.50753 -389.50753 -0.05379638 -0.11727568 -0.015482207 -0.028631248 -389.50753 0 1067200 -389.50753 -389.50753 0.0065641223 0.0081114757 0.0057191128 0.0058617784 -389.50753 0 1067300 -389.50753 -389.50753 4.0550829e-05 -9.6549096e-06 -5.4652289e-06 0.00013677263 -389.50753 0 1067400 -389.50753 -389.50753 6.9584297e-09 -1.2185532e-07 1.0723065e-07 3.5499961e-08 -389.50753 0 1067455 -389.50753 -389.50753 -8.1250834e-09 -4.1848156e-08 -2.2091097e-08 3.9564003e-08 -389.50753 0 Loop time of 0.602114 on 1 procs for 979 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.507347358 -389.507530629 -389.507530629 Force two-norm initial, final = 0.265058 7.57153e-11 Force max component initial, final = 0.2199 4.9657e-11 Final line search alpha, max atom move = 1 4.9657e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50768 | 0.50768 | 0.50768 | 0.0 | 84.32 Neigh | 0.009078 | 0.009078 | 0.009078 | 0.0 | 1.51 Comm | 0.02013 | 0.02013 | 0.02013 | 0.0 | 3.34 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.14 Other | | 0.06425 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 1067455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067455 -389.47221 -389.47221 -26.398128 -194.94008 5.9883846 109.75732 -389.47221 0 1067500 -389.47237 -389.47237 5.1053713 15.748835 -3.8686145 3.4358933 -389.47237 0 1067600 -389.47237 -389.47237 -0.013834965 -0.015679999 -0.0065540014 -0.019270896 -389.47237 0 1067700 -389.47237 -389.47237 -0.0015041231 -0.001735206 0.00030540897 -0.0030825722 -389.47237 0 1067706 -389.47237 -389.47237 -0.010178813 -0.0057467846 -0.016742259 -0.0080473961 -389.47237 0 Loop time of 0.16836 on 1 procs for 251 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472211422 -389.472369338 -389.472369338 Force two-norm initial, final = 0.268042 2.37321e-05 Force max component initial, final = 0.231257 1.98598e-05 Final line search alpha, max atom move = 1 1.98598e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14042 | 0.14042 | 0.14042 | 0.0 | 83.41 Neigh | 0.0040755 | 0.0040755 | 0.0040755 | 0.0 | 2.42 Comm | 0.0056386 | 0.0056386 | 0.0056386 | 0.0 | 3.35 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.14 Other | | 0.01794 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 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 : 1067706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067706 -389.43677 -389.43677 -11.642415 -135.40595 -25.117276 125.59598 -389.43677 0 1067800 -389.43692 -389.43692 -0.02572335 -0.36426582 0.52899628 -0.24190051 -389.43692 0 1067900 -389.43692 -389.43692 -0.00094695834 0.027551501 0.0045524229 -0.034944799 -389.43692 0 1068000 -389.43692 -389.43692 -0.001875107 -0.0024517527 -0.012412051 0.0092384822 -389.43692 0 1068100 -389.43692 -389.43692 3.601422e-06 -0.00021479129 4.1868556e-06 0.0002214087 -389.43692 0 1068200 -389.43692 -389.43692 7.0766429e-09 -4.5484704e-07 2.223175e-07 2.5375947e-07 -389.43692 0 1068300 -389.43692 -389.43692 -1.0604012e-08 -1.9758959e-08 4.5182364e-09 -1.6571313e-08 -389.43692 0 1068317 -389.43692 -389.43692 -1.1586938e-08 -1.2048475e-08 -1.2938141e-08 -9.7741981e-09 -389.43692 0 Loop time of 0.436094 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436765406 -389.43692204 -389.43692204 Force two-norm initial, final = 0.224132 2.74468e-11 Force max component initial, final = 0.160625 1.53482e-11 Final line search alpha, max atom move = 1 1.53482e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36542 | 0.36542 | 0.36542 | 0.0 | 83.79 Neigh | 0.006896 | 0.006896 | 0.006896 | 0.0 | 1.58 Comm | 0.014493 | 0.014493 | 0.014493 | 0.0 | 3.32 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.16 Other | | 0.04847 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 1068317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068317 -389.40448 -389.40448 26.073079 -42.639014 -28.066331 148.92458 -389.40448 0 1068400 -389.40465 -389.40465 1.1736544 0.14488637 2.2260904 1.1499863 -389.40465 0 1068500 -389.40465 -389.40465 0.52411599 -0.12336917 0.5594768 1.1362403 -389.40465 0 1068600 -389.40465 -389.40465 0.94251289 0.40567408 0.79137835 1.6304862 -389.40465 0 1068700 -389.40465 -389.40465 0.36609697 0.35381251 0.41878234 0.32569607 -389.40465 0 1068800 -389.40465 -389.40465 -0.011250033 -0.014202875 -0.0084764944 -0.011070729 -389.40465 0 1068900 -389.40465 -389.40465 -0.00010920167 -0.0001318012 -7.231421e-05 -0.0001234896 -389.40465 0 1069000 -389.40465 -389.40465 -1.2067915e-05 -4.7276935e-06 -1.424252e-05 -1.7233531e-05 -389.40465 0 1069100 -389.40465 -389.40465 1.7272794e-08 -1.0559443e-07 5.4079695e-08 1.0333311e-07 -389.40465 0 1069110 -389.40465 -389.40465 2.4320021e-09 1.4425563e-09 1.356471e-10 5.7178029e-09 -389.40465 0 Loop time of 0.558231 on 1 procs for 793 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40447628 -389.404653195 -389.404653195 Force two-norm initial, final = 0.19045 2.01703e-11 Force max component initial, final = 0.176658 6.78159e-12 Final line search alpha, max atom move = 1 6.78159e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46274 | 0.46274 | 0.46274 | 0.0 | 82.89 Neigh | 0.014248 | 0.014248 | 0.014248 | 0.0 | 2.55 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 3.40 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.15 Other | | 0.06131 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1069110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069110 -389.37831 -389.37831 53.913009 16.56829 -19.21198 164.38272 -389.37831 0 1069200 -389.3785 -389.3785 -0.083195142 -4.881852 -1.7688844 6.401151 -389.3785 0 1069300 -389.3785 -389.3785 -0.010091795 -0.015288679 -0.026027599 0.011040892 -389.3785 0 1069310 -389.3785 -389.3785 0.0042062048 0.026244835 -0.037413804 0.023787583 -389.3785 0 Loop time of 0.168845 on 1 procs for 200 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378314859 -389.378501469 -389.378501469 Force two-norm initial, final = 0.200291 8.30396e-05 Force max component initial, final = 0.195001 4.43914e-05 Final line search alpha, max atom move = 1 4.43914e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12547 | 0.12547 | 0.12547 | 0.0 | 74.31 Neigh | 0.019681 | 0.019681 | 0.019681 | 0.0 | 11.66 Comm | 0.0062771 | 0.0062771 | 0.0062771 | 0.0 | 3.72 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.03 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.13 Other | | 0.01714 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069310 -389.35843 -389.35843 76.332564 57.170593 -13.410223 185.23732 -389.35843 0 1069400 -389.35866 -389.35866 0.76302523 0.29276173 1.0987039 0.89761001 -389.35866 0 1069500 -389.35866 -389.35866 0.45308252 -0.09852253 0.84221067 0.6155594 -389.35866 0 1069600 -389.35866 -389.35866 0.50486258 0.74049362 0.27005594 0.5040382 -389.35866 0 1069700 -389.35866 -389.35866 -0.017891532 -0.026754421 -0.020480897 -0.0064392769 -389.35866 0 1069800 -389.35866 -389.35866 -0.00057207969 -0.00015032803 -0.00063262015 -0.00093329088 -389.35866 0 1069900 -389.35866 -389.35866 -1.1115459e-06 3.2873832e-06 7.3629899e-06 -1.3985011e-05 -389.35866 0 1070000 -389.35866 -389.35866 6.4960475e-07 4.9297911e-07 2.0173879e-06 -5.6155276e-07 -389.35866 0 1070100 -389.35866 -389.35866 1.7033203e-07 2.301994e-07 1.2461091e-07 1.5618578e-07 -389.35866 0 1070200 -389.35866 -389.35866 -2.275638e-08 -2.4657049e-08 -2.3218269e-08 -2.0393823e-08 -389.35866 0 1070223 -389.35866 -389.35866 -1.1258291e-09 -1.6399416e-10 -5.717901e-10 -2.641703e-09 -389.35866 0 Loop time of 0.59853 on 1 procs for 913 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358432718 -389.358658665 -389.358658665 Force two-norm initial, final = 0.233078 6.8792e-12 Force max component initial, final = 0.219756 3.13371e-12 Final line search alpha, max atom move = 1 3.13371e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.498 | 0.498 | 0.498 | 0.0 | 83.20 Neigh | 0.015583 | 0.015583 | 0.015583 | 0.0 | 2.60 Comm | 0.0202 | 0.0202 | 0.0202 | 0.0 | 3.37 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.14 Other | | 0.06376 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 42 Dangerous builds = 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 : 1070223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070223 -389.34265 -389.34265 64.968389 27.118338 -5.8890893 173.67592 -389.34265 0 1070300 -389.34283 -389.34283 3.2404565 0.7087054 -1.4573654 10.470029 -389.34283 0 1070400 -389.34283 -389.34283 0.99525694 0.5824955 0.273424 2.1298513 -389.34283 0 1070500 -389.34283 -389.34283 0.62760177 1.1023492 0.89910501 -0.11864889 -389.34283 0 1070600 -389.34283 -389.34283 0.16046316 -0.080726366 0.1610063 0.40110954 -389.34283 0 1070700 -389.34283 -389.34283 0.24279943 0.2751735 0.52365735 -0.070432564 -389.34283 0 1070800 -389.34283 -389.34283 0.13837566 -0.22731267 0.47224995 0.17018969 -389.34283 0 1070900 -389.34283 -389.34283 0.078633894 0.10775498 0.16881917 -0.040672469 -389.34283 0 1071000 -389.34283 -389.34283 -9.1364678e-06 -1.126834e-05 -4.1921923e-06 -1.1948871e-05 -389.34283 0 1071098 -389.34283 -389.34283 -8.6333213e-09 1.775407e-07 7.0878859e-08 -2.7431952e-07 -389.34283 0 Loop time of 0.586461 on 1 procs for 875 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342651667 -389.342832555 -389.342832555 Force two-norm initial, final = 0.210213 8.38546e-10 Force max component initial, final = 0.206062 3.2544e-10 Final line search alpha, max atom move = 1 3.2544e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46629 | 0.46629 | 0.46629 | 0.0 | 79.51 Neigh | 0.016736 | 0.016736 | 0.016736 | 0.0 | 2.85 Comm | 0.04281 | 0.04281 | 0.04281 | 0.0 | 7.30 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.13 Other | | 0.0597 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071098 -389.32962 -389.32962 32.013997 -57.617628 1.6092985 152.05032 -389.32962 0 1071100 -389.32965 -389.32965 -4.2367064 -1.0211853 -2.5784675 -9.1104664 -389.32965 0 1071200 -389.32976 -389.32976 -0.24048653 -0.37283799 -0.15961999 -0.18900162 -389.32976 0 1071300 -389.32976 -389.32976 0.46644595 0.64700099 0.56695076 0.18538609 -389.32976 0 1071400 -389.32976 -389.32976 -0.0076596177 -0.025334108 0.014127628 -0.011772373 -389.32976 0 1071500 -389.32976 -389.32976 0.0098767898 -0.0020763211 0.051530564 -0.019823873 -389.32976 0 1071600 -389.32976 -389.32976 -2.1699889e-05 -4.5545549e-06 -1.9968881e-05 -4.0576231e-05 -389.32976 0 1071615 -389.32976 -389.32976 0.00015292727 0.00039140896 0.00038479534 -0.00031742248 -389.32976 0 Loop time of 0.358125 on 1 procs for 517 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329622921 -389.329759466 -389.329759466 Force two-norm initial, final = 0.193759 7.64081e-07 Force max component initial, final = 0.180422 4.64517e-07 Final line search alpha, max atom move = 1 4.64517e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29187 | 0.29187 | 0.29187 | 0.0 | 81.50 Neigh | 0.014034 | 0.014034 | 0.014034 | 0.0 | 3.92 Comm | 0.012526 | 0.012526 | 0.012526 | 0.0 | 3.50 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.13 Other | | 0.03912 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071615 -389.32236 -389.32236 48.132123 -43.520975 17.277509 170.63984 -389.32236 0 1071700 -389.32253 -389.32253 -1.7227462 2.9608132 -3.28313 -4.8459217 -389.32253 0 1071800 -389.32253 -389.32253 -2.1495921 -2.6628175 -1.9806102 -1.8053487 -389.32253 0 1071900 -389.32253 -389.32253 -0.13225856 0.30220632 -0.26493744 -0.43404455 -389.32253 0 1072000 -389.32253 -389.32253 0.017985093 0.056320631 0.0066758745 -0.0090412259 -389.32253 0 1072009 -389.32253 -389.32253 -0.0026917364 0.0051153388 -0.0070429196 -0.0061476283 -389.32253 0 Loop time of 0.270431 on 1 procs for 394 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322355731 -389.32253054 -389.32253054 Force two-norm initial, final = 0.210964 1.30721e-05 Force max component initial, final = 0.202491 8.35867e-06 Final line search alpha, max atom move = 1 8.35867e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.215 | 0.215 | 0.215 | 0.0 | 79.50 Neigh | 0.017242 | 0.017242 | 0.017242 | 0.0 | 6.38 Comm | 0.0095961 | 0.0095961 | 0.0095961 | 0.0 | 3.55 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.14 Other | | 0.02815 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 48 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072009 -389.32359 -389.32359 74.602754 -6.4889371 30.431576 199.86562 -389.32359 0 1072100 -389.32382 -389.32382 2.1217403 2.6364504 1.1659958 2.5627748 -389.32382 0 1072200 -389.32382 -389.32382 1.551923 1.7641473 2.9723246 -0.08070295 -389.32382 0 1072300 -389.32383 -389.32383 1.5113082 1.0046841 1.765287 1.7639534 -389.32383 0 1072400 -389.32383 -389.32383 0.78993507 0.46484916 0.056995249 1.8479608 -389.32383 0 1072500 -389.32383 -389.32383 1.2575993 2.7315456 1.0084349 0.032817419 -389.32383 0 1072600 -389.32384 -389.32384 0.49695532 0.22713317 0.76880001 0.49493278 -389.32384 0 1072700 -389.32384 -389.32384 0.6675567 0.22222443 0.37717212 1.4032735 -389.32384 0 1072800 -389.32384 -389.32384 0.0023539521 0.01421143 -0.017179766 0.010030193 -389.32384 0 1072900 -389.32384 -389.32384 0.0031054096 0.010761211 0.0021055923 -0.003550574 -389.32384 0 1073000 -389.32384 -389.32384 0.00711029 0.0053013306 0.010508222 0.0055213174 -389.32384 0 1073100 -389.32384 -389.32384 -4.0983434e-07 -2.5411149e-05 2.5281624e-05 -1.0999785e-06 -389.32384 0 1073189 -389.32384 -389.32384 -1.5658308e-07 -1.3086347e-07 -2.5933296e-07 -7.9552813e-08 -389.32384 0 Loop time of 0.789254 on 1 procs for 1180 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323593462 -389.323835769 -389.323835769 Force two-norm initial, final = 0.241244 4.33634e-10 Force max component initial, final = 0.237193 3.07826e-10 Final line search alpha, max atom move = 1 3.07826e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66107 | 0.66107 | 0.66107 | 0.0 | 83.76 Neigh | 0.015161 | 0.015161 | 0.015161 | 0.0 | 1.92 Comm | 0.026574 | 0.026574 | 0.026574 | 0.0 | 3.37 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.14 Other | | 0.08515 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073189 -389.3331 -389.3331 115.66792 60.047476 50.344133 236.61216 -389.3331 0 1073200 -389.33328 -389.33328 -21.049643 -42.697849 -35.660852 15.209772 -389.33328 0 1073300 -389.33343 -389.33343 2.7761231 4.374415 3.3422317 0.61172256 -389.33343 0 1073400 -389.33344 -389.33344 1.6440724 1.671539 1.8321225 1.4285557 -389.33344 0 1073500 -389.33344 -389.33344 2.7766783 2.1161079 4.0444124 2.1695147 -389.33344 0 1073600 -389.33344 -389.33344 -1.4609788 -2.6533399 -0.6066868 -1.1229097 -389.33344 0 1073700 -389.33344 -389.33344 -0.033821915 -0.26879886 -0.15022422 0.31755734 -389.33344 0 1073800 -389.33344 -389.33344 0.20324165 0.2199698 0.06207779 0.32767737 -389.33344 0 1073900 -389.33344 -389.33344 -0.15753157 -0.18794138 -0.12949045 -0.15516288 -389.33344 0 1073931 -389.33344 -389.33344 0.098374833 0.13550965 0.047171662 0.11244318 -389.33344 0 Loop time of 0.547474 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333098617 -389.333444839 -389.333444839 Force two-norm initial, final = 0.29714 0.000216757 Force max component initial, final = 0.280839 0.000160872 Final line search alpha, max atom move = 1 0.000160872 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43852 | 0.43852 | 0.43852 | 0.0 | 80.10 Neigh | 0.031251 | 0.031251 | 0.031251 | 0.0 | 5.71 Comm | 0.01929 | 0.01929 | 0.01929 | 0.0 | 3.52 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.14 Other | | 0.05755 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 82 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073931 -389.34884 -389.34884 152.06455 144.28827 53.247789 258.65758 -389.34884 0 1074000 -389.34927 -389.34927 -0.42904949 0.17217373 -0.96465325 -0.49466895 -389.34927 0 1074100 -389.34928 -389.34928 0.1751232 0.13870393 0.23101467 0.15565101 -389.34928 0 1074200 -389.34928 -389.34928 -0.0017537217 -0.0097073213 -0.0064828895 0.010929046 -389.34928 0 1074300 -389.34928 -389.34928 3.4281768e-05 3.3324377e-05 3.595459e-05 3.3566337e-05 -389.34928 0 1074400 -389.34928 -389.34928 1.0116161e-06 9.6131134e-07 1.0771875e-06 9.9634959e-07 -389.34928 0 1074467 -389.34928 -389.34928 4.8030283e-10 1.857766e-09 -2.2535213e-09 1.8366637e-09 -389.34928 0 Loop time of 0.448343 on 1 procs for 536 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34883991 -389.34928322 -389.34928322 Force two-norm initial, final = 0.358495 5.90861e-12 Force max component initial, final = 0.307066 2.67631e-12 Final line search alpha, max atom move = 1 2.67631e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36604 | 0.36604 | 0.36604 | 0.0 | 81.64 Neigh | 0.017992 | 0.017992 | 0.017992 | 0.0 | 4.01 Comm | 0.013521 | 0.013521 | 0.013521 | 0.0 | 3.02 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.12 Other | | 0.05014 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074467 -389.36815 -389.36815 132.54898 154.26006 36.029835 207.35704 -389.36815 0 1074500 -389.3684 -389.3684 -1.1006403 -0.6849058 -1.266481 -1.3505342 -389.3684 0 1074600 -389.36844 -389.36844 1.9158803 0.11434777 3.1311738 2.5021193 -389.36844 0 1074700 -389.36845 -389.36845 1.1886513 3.0010992 1.6417828 -1.0769281 -389.36845 0 1074800 -389.36845 -389.36845 0.91859237 0.84141186 0.78911944 1.1252458 -389.36845 0 1074900 -389.36845 -389.36845 0.16481599 0.20724082 0.1468994 0.14030776 -389.36845 0 1075000 -389.36845 -389.36845 0.34713817 0.37607637 0.26670814 0.39862998 -389.36845 0 1075100 -389.36845 -389.36845 0.15754734 0.28862203 0.05348786 0.13053213 -389.36845 0 1075200 -389.36845 -389.36845 0.0037761389 -0.025331923 -0.00043633882 0.037096679 -389.36845 0 1075300 -389.36845 -389.36845 -0.0029767637 -0.0025769177 -0.0031423893 -0.003210984 -389.36845 0 1075348 -389.36845 -389.36845 -7.9766087e-06 -8.0136627e-06 -9.2828238e-06 -6.6333395e-06 -389.36845 0 Loop time of 0.563316 on 1 procs for 881 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368147399 -389.368447257 -389.368447257 Force two-norm initial, final = 0.310793 4.66617e-08 Force max component initial, final = 0.246227 1.10268e-08 Final line search alpha, max atom move = 1 1.10268e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47086 | 0.47086 | 0.47086 | 0.0 | 83.59 Neigh | 0.012207 | 0.012207 | 0.012207 | 0.0 | 2.17 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 3.36 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.14 Other | | 0.06037 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 1075348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075348 -389.38584 -389.38584 78.608848 87.40833 22.311307 126.10691 -389.38584 0 1075400 -389.38593 -389.38593 7.3901343 5.7845927 10.614521 5.7712894 -389.38593 0 1075500 -389.38595 -389.38595 2.3287923 3.304625 4.8568274 -1.1750753 -389.38595 0 1075600 -389.38595 -389.38595 1.6491399 2.4467335 2.5630198 -0.062333653 -389.38595 0 1075700 -389.38595 -389.38595 0.27585585 -2.8099329 2.4107666 1.2267338 -389.38595 0 1075800 -389.38595 -389.38595 -0.00024452697 0.00043738047 -0.0021435388 0.00097257746 -389.38595 0 1075900 -389.38595 -389.38595 5.3943415e-05 9.7873642e-05 -9.7643979e-06 7.3721001e-05 -389.38595 0 1076000 -389.38595 -389.38595 6.334051e-05 6.3417302e-05 4.5028267e-05 8.157596e-05 -389.38595 0 1076100 -389.38595 -389.38595 -8.8312815e-07 -5.5134129e-07 -1.0212373e-06 -1.0768059e-06 -389.38595 0 1076195 -389.38595 -389.38595 2.0387296e-08 1.7149029e-08 2.8073323e-08 1.5939535e-08 -389.38595 0 Loop time of 0.528563 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385838399 -389.385951763 -389.385951763 Force two-norm initial, final = 0.184741 4.35781e-11 Force max component initial, final = 0.14978 3.33501e-11 Final line search alpha, max atom move = 1 3.33501e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4363 | 0.4363 | 0.4363 | 0.0 | 82.54 Neigh | 0.018815 | 0.018815 | 0.018815 | 0.0 | 3.56 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 3.42 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.14 Other | | 0.05453 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076195 -389.39615 -389.39615 8.9382651 -1.3485155 14.147209 14.016101 -389.39615 0 1076200 -389.39616 -389.39616 -3.1527428 -2.9540779 -2.5483922 -3.9557583 -389.39616 0 1076300 -389.39616 -389.39616 0.023340471 0.027214567 0.020170491 0.022636356 -389.39616 0 1076400 -389.39616 -389.39616 -6.4782268e-05 -0.00076618814 -0.00046183241 0.0010336737 -389.39616 0 1076500 -389.39616 -389.39616 -0.00030194269 -0.0003095236 -0.00016115554 -0.00043514892 -389.39616 0 1076600 -389.39616 -389.39616 3.8541678e-07 3.1408834e-07 4.0917925e-07 4.3298275e-07 -389.39616 0 1076666 -389.39616 -389.39616 -5.9579546e-09 1.0431924e-09 6.5861131e-09 -2.5503169e-08 -389.39616 0 Loop time of 0.273594 on 1 procs for 471 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39615308 -389.39615637 -389.39615637 Force two-norm initial, final = 0.0245054 3.25734e-11 Force max component initial, final = 0.0168052 3.02948e-11 Final line search alpha, max atom move = 1 3.02948e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23278 | 0.23278 | 0.23278 | 0.0 | 85.08 Neigh | 0.0017443 | 0.0017443 | 0.0017443 | 0.0 | 0.64 Comm | 0.0090835 | 0.0090835 | 0.0090835 | 0.0 | 3.32 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.15 Other | | 0.02949 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076666 -389.39374 -389.39374 -45.988695 -77.023505 12.291285 -73.233864 -389.39374 0 1076700 -389.39379 -389.39379 -0.11159752 4.231192 -8.1073642 3.5413796 -389.39379 0 1076800 -389.3938 -389.3938 2.1478211 1.6422188 -0.53071935 5.3319637 -389.3938 0 1076900 -389.3938 -389.3938 0.71408813 0.88935197 1.5433697 -0.2904573 -389.3938 0 1077000 -389.3938 -389.3938 0.75919384 1.3669484 0.53599618 0.37463693 -389.3938 0 1077100 -389.3938 -389.3938 0.014939316 0.057710874 -0.015084442 0.0021915162 -389.3938 0 1077200 -389.3938 -389.3938 0.0030455478 0.0034675659 0.002716952 0.0029521254 -389.3938 0 1077300 -389.3938 -389.3938 3.6669528e-06 4.1950589e-06 3.3055085e-06 3.5002909e-06 -389.3938 0 1077400 -389.3938 -389.3938 -2.5851557e-10 2.7539362e-08 -4.061848e-09 -2.4253061e-08 -389.3938 0 1077500 -389.3938 -389.3938 -2.1522161e-08 -1.3471331e-08 -2.296443e-08 -2.8130723e-08 -389.3938 0 1077553 -389.3938 -389.3938 2.3352515e-09 5.5066383e-09 9.6543871e-09 -8.155271e-09 -389.3938 0 Loop time of 0.562059 on 1 procs for 887 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393744657 -389.393804003 -389.393804003 Force two-norm initial, final = 0.127882 1.66059e-11 Force max component initial, final = 0.0914962 1.14667e-11 Final line search alpha, max atom move = 1 1.14667e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46535 | 0.46535 | 0.46535 | 0.0 | 82.79 Neigh | 0.016531 | 0.016531 | 0.016531 | 0.0 | 2.94 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 3.43 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.14 Other | | 0.06 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077553 -389.37488 -389.37488 -79.618232 -110.90394 9.436062 -137.38682 -389.37488 0 1077600 -389.37501 -389.37501 4.4485756 9.9034144 7.4962988 -4.0539865 -389.37501 0 1077700 -389.37502 -389.37502 1.4571142 2.2178755 -0.18951329 2.3429806 -389.37502 0 1077800 -389.37502 -389.37502 0.69608244 1.7468018 0.032130662 0.30931488 -389.37502 0 1077900 -389.37502 -389.37502 0.79867003 0.63040816 0.26952927 1.4960727 -389.37502 0 1078000 -389.37502 -389.37502 -0.53805384 -0.032020065 -0.59608706 -0.98605439 -389.37502 0 1078100 -389.37502 -389.37502 -0.018019776 0.20684407 -0.36757743 0.10667403 -389.37502 0 1078200 -389.37502 -389.37502 0.056287688 0.046690161 0.084706986 0.037465917 -389.37502 0 1078300 -389.37502 -389.37502 -0.00058632631 -0.012893425 0.0041169904 0.0070174558 -389.37502 0 1078400 -389.37502 -389.37502 -3.6946385e-05 -3.3177861e-05 -3.7302558e-05 -4.0358737e-05 -389.37502 0 1078500 -389.37502 -389.37502 -1.0191595e-07 -1.3774792e-07 -2.2880608e-07 6.0806157e-08 -389.37502 0 1078600 -389.37502 -389.37502 3.5183765e-09 1.0533139e-09 1.2541489e-08 -3.039673e-09 -389.37502 0 1078688 -389.37502 -389.37502 9.575452e-10 1.0419165e-09 1.4846552e-09 3.4606393e-10 -389.37502 0 Loop time of 0.693319 on 1 procs for 1135 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374882858 -389.375021962 -389.375021962 Force two-norm initial, final = 0.210633 3.44896e-12 Force max component initial, final = 0.163188 1.76305e-12 Final line search alpha, max atom move = 1 1.76305e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58435 | 0.58435 | 0.58435 | 0.0 | 84.28 Neigh | 0.0093944 | 0.0093944 | 0.0093944 | 0.0 | 1.35 Comm | 0.023425 | 0.023425 | 0.023425 | 0.0 | 3.38 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.03 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.14 Other | | 0.07496 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1078688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078688 -389.33506 -389.33506 -36.858754 -98.420736 1.2012441 -13.356769 -389.33506 0 1078700 -389.33531 -389.33531 -1.2740338 -13.153698 8.5717188 0.75987746 -389.33531 0 1078800 -389.33531 -389.33531 0.27085509 0.091972222 0.32561403 0.394979 -389.33531 0 1078900 -389.33531 -389.33531 0.19015651 0.12521784 0.30472686 0.14052482 -389.33531 0 1079000 -389.33531 -389.33531 0.091134486 0.010845747 0.17455237 0.088005342 -389.33531 0 1079100 -389.33531 -389.33531 0.01256752 0.012000491 0.015374056 0.010328013 -389.33531 0 1079200 -389.33531 -389.33531 7.7584777e-07 -2.6766275e-06 2.0165805e-05 -1.5161635e-05 -389.33531 0 1079206 -389.33531 -389.33531 -2.4501467e-08 -7.2847099e-07 3.4517946e-06 -2.796828e-06 -389.33531 0 Loop time of 0.314266 on 1 procs for 518 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335061612 -389.335310389 -389.335310389 Force two-norm initial, final = 0.132946 1.08134e-08 Force max component initial, final = 0.116888 4.09897e-09 Final line search alpha, max atom move = 1 4.09897e-09 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26831 | 0.26831 | 0.26831 | 0.0 | 85.38 Neigh | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.22 Comm | 0.010422 | 0.010422 | 0.010422 | 0.0 | 3.32 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.16 Other | | 0.03424 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 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 : 1079206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079206 -389.26881 -389.26881 18.297807 -97.526607 5.0485859 147.37144 -389.26881 0 1079300 -389.27003 -389.27003 -0.25815918 -0.31767853 -0.37374297 -0.083056043 -389.27003 0 1079400 -389.27003 -389.27003 0.17905274 0.1439239 0.041239755 0.35199457 -389.27003 0 1079500 -389.27003 -389.27003 0.0074802196 0.0054713232 0.0073252183 0.0096441174 -389.27003 0 1079600 -389.27003 -389.27003 -0.0028976944 -0.0040053592 -0.00090828637 -0.0037794377 -389.27003 0 1079641 -389.27003 -389.27003 0.0034837127 0.002918374 0.004289488 0.0032432762 -389.27003 0 Loop time of 0.295299 on 1 procs for 435 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268812683 -389.27003317 -389.27003317 Force two-norm initial, final = 0.248346 7.47821e-06 Force max component initial, final = 0.175016 5.09384e-06 Final line search alpha, max atom move = 1 5.09384e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24082 | 0.24082 | 0.24082 | 0.0 | 81.55 Neigh | 0.012553 | 0.012553 | 0.012553 | 0.0 | 4.25 Comm | 0.01017 | 0.01017 | 0.01017 | 0.0 | 3.44 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.03 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.13 Other | | 0.03128 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079641 -389.17804 -389.17804 143.20899 19.936615 32.767663 376.92268 -389.17804 0 1079700 -389.18134 -389.18134 1.3257055 15.719473 -6.8463183 -4.8960379 -389.18134 0 1079800 -389.18137 -389.18137 0.023827013 0.52552848 -0.96892546 0.51487803 -389.18137 0 1079900 -389.18137 -389.18137 -0.52456562 -0.84569284 -0.23198162 -0.49602239 -389.18137 0 1080000 -389.18137 -389.18137 3.2014267 3.1618485 2.8662744 3.5761573 -389.18137 0 1080100 -389.18137 -389.18137 -0.00083139688 0.014342338 0.001665129 -0.018501658 -389.18137 0 1080144 -389.18137 -389.18137 -6.0594384e-05 7.9074777e-05 0.00086588308 -0.001126741 -389.18137 0 Loop time of 0.343551 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178039278 -389.181372878 -389.181372878 Force two-norm initial, final = 0.497592 1.69868e-06 Force max component initial, final = 0.447646 1.338e-06 Final line search alpha, max atom move = 1 1.338e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2707 | 0.2707 | 0.2707 | 0.0 | 78.79 Neigh | 0.024568 | 0.024568 | 0.024568 | 0.0 | 7.15 Comm | 0.012221 | 0.012221 | 0.012221 | 0.0 | 3.56 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.14 Other | | 0.03548 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080144 -389.07114 -389.07114 268.49448 157.57328 68.512079 579.39808 -389.07114 0 1080200 -389.07701 -389.07701 -8.7208017 -9.1657068 -15.070489 -1.9262093 -389.07701 0 1080300 -389.07712 -389.07712 -1.0842831 -1.5983704 -1.4102164 -0.24426232 -389.07712 0 1080400 -389.07712 -389.07712 -0.48511457 -0.65531885 -0.71557591 -0.084448959 -389.07712 0 1080500 -389.07712 -389.07712 4.7279166 4.1472777 7.5465547 2.4899175 -389.07712 0 1080600 -389.07712 -389.07712 0.0044180377 0.0092230338 -0.026880665 0.030911744 -389.07712 0 1080700 -389.07712 -389.07712 0.00064691828 -0.0084524559 6.7642346e-05 0.010325568 -389.07712 0 1080800 -389.07712 -389.07712 0.0017980559 0.0020283225 0.0015719932 0.0017938519 -389.07712 0 1080847 -389.07712 -389.07712 -0.00013055013 -0.00014054077 -0.00014428878 -0.00010682083 -389.07712 0 Loop time of 0.466408 on 1 procs for 703 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.071142572 -389.077119137 -389.077119137 Force two-norm initial, final = 0.769735 3.31051e-07 Force max component initial, final = 0.688272 1.7146e-07 Final line search alpha, max atom move = 1 1.7146e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37618 | 0.37618 | 0.37618 | 0.0 | 80.66 Neigh | 0.024311 | 0.024311 | 0.024311 | 0.0 | 5.21 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 3.51 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.15 Other | | 0.04872 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080847 -388.95806 -388.95806 375.0326 280.59389 110.89686 733.60706 -388.95806 0 1080900 -388.96647 -388.96647 -3.0282218 -3.8977158 2.5963859 -7.7833355 -388.96647 0 1081000 -388.96661 -388.96661 1.2859249 4.8500464 -0.96063413 -0.031637542 -388.96661 0 1081100 -388.96661 -388.96661 1.9831726 4.9020323 0.91044083 0.13704483 -388.96661 0 1081200 -388.96661 -388.96661 7.2829898 3.8770552 9.1065548 8.8653595 -388.96661 0 1081300 -388.96661 -388.96661 0.50492125 -0.11952807 0.60997433 1.0243175 -388.96661 0 1081400 -388.96661 -388.96661 0.27502072 0.38373881 0.05961826 0.38170508 -388.96661 0 1081500 -388.96661 -388.96661 0.22365681 0.46756663 0.25495872 -0.051554909 -388.96661 0 1081600 -388.96661 -388.96661 -0.28510683 -0.2896463 -0.3207321 -0.24494211 -388.96661 0 1081700 -388.96661 -388.96661 -0.0047231497 -0.0041789486 -0.0047118065 -0.0052786939 -388.96661 0 1081800 -388.96661 -388.96661 5.9240801e-06 0.00012877832 -0.00037902049 0.00026801441 -388.96661 0 1081900 -388.96661 -388.96661 4.8374969e-06 1.5173604e-06 -6.5486472e-06 1.9543777e-05 -388.96661 0 1082000 -388.96661 -388.96661 4.7409123e-08 8.6716998e-08 -4.4678945e-08 1.0018932e-07 -388.96661 0 1082047 -388.96661 -388.96661 -2.2595743e-09 -2.9188423e-10 -7.9325674e-08 7.2838835e-08 -388.96661 0 Loop time of 0.757096 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.958058686 -388.966614447 -388.966614447 Force two-norm initial, final = 0.996262 1.30656e-10 Force max component initial, final = 0.871834 9.43212e-11 Final line search alpha, max atom move = 1 9.43212e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62936 | 0.62936 | 0.62936 | 0.0 | 83.13 Neigh | 0.018862 | 0.018862 | 0.018862 | 0.0 | 2.49 Comm | 0.025888 | 0.025888 | 0.025888 | 0.0 | 3.42 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.15 Other | | 0.08168 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082047 -388.84735 -388.84735 421.51343 319.56759 136.81514 808.15755 -388.84735 0 1082100 -388.85696 -388.85696 10.012447 30.453398 63.198469 -63.614525 -388.85696 0 1082200 -388.85736 -388.85736 -0.86483256 -0.44939366 -1.4594539 -0.68565016 -388.85736 0 1082300 -388.85736 -388.85736 -0.4343514 -0.61326129 -0.2623937 -0.42739922 -388.85736 0 1082400 -388.85736 -388.85736 4.1068913 0.44482957 4.4209317 7.4549125 -388.85736 0 1082500 -388.85736 -388.85736 -0.57464546 -0.49825626 -0.61271675 -0.61296337 -388.85736 0 1082600 -388.85736 -388.85736 0.00057209631 0.0030338677 -0.0023961824 0.0010786036 -388.85736 0 1082700 -388.85736 -388.85736 1.5748143e-06 2.2123867e-06 9.441728e-06 -6.9296718e-06 -388.85736 0 1082800 -388.85736 -388.85736 2.9946166e-08 1.1385882e-07 8.0783264e-09 -3.2098653e-08 -388.85736 0 1082900 -388.85736 -388.85736 4.4314913e-08 5.6179856e-08 3.0294867e-08 4.6470016e-08 -388.85736 0 1083000 -388.85736 -388.85736 -2.123154e-09 -1.1856186e-09 4.7309581e-10 -5.6569393e-09 -388.85736 0 1083088 -388.85736 -388.85736 -2.6846504e-09 -3.0002216e-09 -2.1774746e-09 -2.8762551e-09 -388.85736 0 Loop time of 0.727704 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.84735374 -388.857358468 -388.857358468 Force two-norm initial, final = 1.09923 6.9502e-12 Force max component initial, final = 0.961025 3.57041e-12 Final line search alpha, max atom move = 1 3.57041e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59516 | 0.59516 | 0.59516 | 0.0 | 81.79 Neigh | 0.025196 | 0.025196 | 0.025196 | 0.0 | 3.46 Comm | 0.025693 | 0.025693 | 0.025693 | 0.0 | 3.53 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.15 Other | | 0.08039 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14649 Ave neighs/atom = 126.284 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083088 -388.74373 -388.74373 435.3233 333.72525 152.4733 819.77137 -388.74373 0 1083100 -388.75256 -388.75256 -226.70924 -149.05126 -316.73931 -214.33714 -388.75256 0 1083200 -388.75471 -388.75471 -0.80572409 0.81520622 -1.382271 -1.8501075 -388.75471 0 1083300 -388.75474 -388.75474 -1.4930323 -1.8616946 -1.584187 -1.0332155 -388.75474 0 1083400 -388.75474 -388.75474 -1.8912084 -1.6743473 -1.671308 -2.3279698 -388.75474 0 1083500 -388.75474 -388.75474 0.020385277 -0.081221222 0.23714867 -0.094771613 -388.75474 0 1083600 -388.75474 -388.75474 0.1949936 0.13109649 0.20208224 0.25180208 -388.75474 0 1083700 -388.75474 -388.75474 0.0012804027 0.016612739 0.0030085538 -0.015780085 -388.75474 0 1083800 -388.75474 -388.75474 0.00041946267 0.0032802547 0.0026142988 -0.0046361655 -388.75474 0 1083900 -388.75474 -388.75474 -4.6159264e-06 2.0344777e-05 -2.9425562e-05 -4.766995e-06 -388.75474 0 1084000 -388.75474 -388.75474 6.9589498e-09 -5.9805644e-08 1.9545214e-08 6.113728e-08 -388.75474 0 1084100 -388.75474 -388.75474 -3.7840671e-09 -3.8105563e-09 -2.8845182e-09 -4.6571269e-09 -388.75474 0 1084126 -388.75474 -388.75474 3.4591873e-09 3.6223706e-09 4.6537011e-09 2.1014903e-09 -388.75474 0 Loop time of 0.688456 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.743727295 -388.754743491 -388.754743491 Force two-norm initial, final = 1.11943 1.0096e-11 Force max component initial, final = 0.975521 5.54199e-12 Final line search alpha, max atom move = 1 5.54199e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55089 | 0.55089 | 0.55089 | 0.0 | 80.02 Neigh | 0.038166 | 0.038166 | 0.038166 | 0.0 | 5.54 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 3.62 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.14 Other | | 0.07336 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14596 ave 14596 max 14596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14596 Ave neighs/atom = 125.828 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084126 -388.6541 -388.6541 429.01225 333.3355 160.76358 792.93767 -388.6541 0 1084200 -388.66593 -388.66593 -3.1423902 -1.3253337 -2.1440295 -5.9578075 -388.66593 0 1084300 -388.66608 -388.66608 -1.7140027 -3.0232217 -0.019385082 -2.0994012 -388.66608 0 1084400 -388.66608 -388.66608 -0.84863655 -1.0294214 -0.67811574 -0.83837251 -388.66608 0 1084500 -388.66608 -388.66608 -0.14163006 -0.26715055 -0.16705646 0.0093168343 -388.66608 0 1084600 -388.66608 -388.66608 0.067802002 0.05073076 0.080965671 0.071709575 -388.66608 0 1084700 -388.66608 -388.66608 0.0017391463 0.0020120706 0.0012346539 0.0019707143 -388.66608 0 1084800 -388.66608 -388.66608 3.5252483e-05 2.6851916e-05 4.3179014e-05 3.5726518e-05 -388.66608 0 1084900 -388.66608 -388.66608 4.2652654e-08 -2.4121487e-07 2.4559988e-07 1.2357295e-07 -388.66608 0 1084986 -388.66608 -388.66608 -2.7728888e-09 2.7878813e-10 -5.4108822e-09 -3.1865724e-09 -388.66608 0 Loop time of 0.564751 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654096683 -388.666081509 -388.666081509 Force two-norm initial, final = 1.08741 1.22183e-11 Force max component initial, final = 0.944362 6.45036e-12 Final line search alpha, max atom move = 1 6.45036e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44396 | 0.44396 | 0.44396 | 0.0 | 78.61 Neigh | 0.040616 | 0.040616 | 0.040616 | 0.0 | 7.19 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 3.65 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.14 Other | | 0.05866 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 106 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084986 -388.67947 -388.67947 -71.45812 -0.065833722 -71.185212 -143.12331 -388.67947 0 1085000 -388.67977 -388.67977 -6.1391673 -12.922745 -20.585105 15.090348 -388.67977 0 1085100 -388.6799 -388.6799 0.84553573 -1.8829745 2.1169607 2.302621 -388.6799 0 1085200 -388.6799 -388.6799 0.37841915 1.7310833 -0.69239295 0.096567049 -388.6799 0 1085300 -388.6799 -388.6799 0.40536712 0.73502096 0.18061052 0.30046987 -388.6799 0 1085400 -388.6799 -388.6799 0.00030789842 0.0010188455 0.0026771968 -0.002772347 -388.6799 0 1085500 -388.6799 -388.6799 -8.8026424e-05 -8.1903144e-06 -0.00023039992 -2.5489037e-05 -388.6799 0 1085600 -388.6799 -388.6799 4.3128211e-08 2.4293247e-08 -3.5017727e-07 4.5526866e-07 -388.6799 0 1085655 -388.6799 -388.6799 2.2637774e-06 2.3146437e-06 2.6896487e-06 1.7870396e-06 -388.6799 0 Loop time of 0.44579 on 1 procs for 669 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.679474391 -388.679903826 -388.679903826 Force two-norm initial, final = 0.196155 4.83693e-09 Force max component initial, final = 0.170621 3.20598e-09 Final line search alpha, max atom move = 1 3.20598e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35893 | 0.35893 | 0.35893 | 0.0 | 80.51 Neigh | 0.024626 | 0.024626 | 0.024626 | 0.0 | 5.52 Comm | 0.015827 | 0.015827 | 0.015827 | 0.0 | 3.55 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.13 Other | | 0.04573 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085655 -388.59827 -388.59827 415.94433 355.3766 161.7104 730.746 -388.59827 0 1085700 -388.60982 -388.60982 51.324881 79.824767 47.920773 26.229102 -388.60982 0 1085800 -388.61108 -388.61108 -2.4199717 -4.3066008 -1.7794444 -1.1738699 -388.61108 0 1085900 -388.61112 -388.61112 1.5726249 -1.4958223 4.0481006 2.1655963 -388.61112 0 1086000 -388.61112 -388.61112 1.9344961 3.9757612 0.52099738 1.3067297 -388.61112 0 1086100 -388.61112 -388.61112 -0.17991266 -0.032718045 -0.27102425 -0.23599569 -388.61112 0 1086200 -388.61112 -388.61112 -0.26917852 0.055320903 -0.21404938 -0.64880707 -388.61112 0 1086300 -388.61112 -388.61112 -0.23399281 -0.43041631 -0.26983981 -0.0017223232 -388.61112 0 1086400 -388.61112 -388.61112 -0.0069779355 -0.04085802 0.011383698 0.0085405155 -388.61112 0 1086500 -388.61112 -388.61112 0.0011877613 0.0017382353 0.00070346459 0.001121584 -388.61112 0 1086600 -388.61112 -388.61112 2.3929479e-05 2.1669802e-05 2.699785e-05 2.3120786e-05 -388.61112 0 1086614 -388.61112 -388.61112 -3.6990731e-06 -1.4191875e-06 1.4471998e-06 -1.1125232e-05 -388.61112 0 Loop time of 0.669246 on 1 procs for 959 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598266483 -388.611118725 -388.611118725 Force two-norm initial, final = 1.02554 1.4284e-08 Force max component initial, final = 0.870974 1.32579e-08 Final line search alpha, max atom move = 1 1.32579e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53687 | 0.53687 | 0.53687 | 0.0 | 80.22 Neigh | 0.033431 | 0.033431 | 0.033431 | 0.0 | 5.00 Comm | 0.023953 | 0.023953 | 0.023953 | 0.0 | 3.58 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.14 Other | | 0.07385 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086614 -388.5577 -388.5577 396.20451 404.38792 150.3521 633.87349 -388.5577 0 1086700 -388.57678 -388.57678 -6.7630207 -7.5255477 -38.191652 25.428137 -388.57678 0 1086800 -388.57761 -388.57761 6.0082157 1.3731584 7.425161 9.2263277 -388.57761 0 1086900 -388.57761 -388.57761 2.2339184 0.76583378 1.0100637 4.9258576 -388.57761 0 1087000 -388.57764 -388.57764 -0.75699381 -0.89136047 -3.6409376 2.2613166 -388.57764 0 1087100 -388.57764 -388.57764 -1.2031577 0.96259349 -2.1823878 -2.3896787 -388.57764 0 1087200 -388.57764 -388.57764 -0.19580926 -0.036390164 -0.42184424 -0.12919336 -388.57764 0 1087300 -388.57764 -388.57764 -0.088004658 -0.084231498 -0.18427305 0.0044905708 -388.57764 0 1087400 -388.57764 -388.57764 -5.0433579e-05 -6.3112011e-05 2.4436837e-06 -9.0632409e-05 -388.57764 0 1087500 -388.57764 -388.57764 -4.9911715e-06 3.2618649e-05 2.9140026e-06 -5.0506166e-05 -388.57764 0 1087600 -388.57764 -388.57764 -8.1938869e-06 -8.0367485e-06 -8.9270291e-06 -7.617883e-06 -388.57764 0 1087700 -388.57764 -388.57764 -8.8620395e-08 -4.1188372e-07 1.9295607e-07 -4.6933532e-08 -388.57764 0 1087800 -388.57764 -388.57764 -5.2313181e-09 -3.9237228e-09 -7.8127876e-09 -3.9574438e-09 -388.57764 0 1087825 -388.57764 -388.57764 5.5765188e-10 1.0347028e-09 -3.5466937e-10 9.9292221e-10 -388.57764 0 Loop time of 0.839898 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.557696839 -388.577641952 -388.577641952 Force two-norm initial, final = 0.943052 1.10561e-11 Force max component initial, final = 0.75643 2.41335e-12 Final line search alpha, max atom move = 1 2.41335e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66513 | 0.66513 | 0.66513 | 0.0 | 79.19 Neigh | 0.053327 | 0.053327 | 0.053327 | 0.0 | 6.35 Comm | 0.030798 | 0.030798 | 0.030798 | 0.0 | 3.67 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.14 Other | | 0.08922 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087825 -388.56627 -388.56627 393.61487 448.94722 122.247 609.6504 -388.56627 0 1087900 -388.57921 -388.57921 -2.096544 2.9777113 -10.391723 1.1243797 -388.57921 0 1088000 -388.57969 -388.57969 -0.81255947 1.2544744 -1.0734479 -2.618705 -388.57969 0 1088100 -388.5797 -388.5797 -7.2248978 -5.9244903 -8.3021622 -7.4480408 -388.5797 0 1088200 -388.5797 -388.5797 0.35406096 -0.065563224 0.17428308 0.95346302 -388.5797 0 1088300 -388.5797 -388.5797 0.0078808338 0.003075749 0.0084178563 0.012148896 -388.5797 0 1088333 -388.5797 -388.5797 -0.0005675491 -0.00073042618 -0.0032116351 0.002239414 -388.5797 0 Loop time of 0.340563 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.566274131 -388.579701853 -388.579701853 Force two-norm initial, final = 0.935007 5.15794e-06 Force max component initial, final = 0.729053 3.84829e-06 Final line search alpha, max atom move = 1 3.84829e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25963 | 0.25963 | 0.25963 | 0.0 | 76.24 Neigh | 0.034292 | 0.034292 | 0.034292 | 0.0 | 10.07 Comm | 0.012765 | 0.012765 | 0.012765 | 0.0 | 3.75 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.13 Other | | 0.03333 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088333 -388.59116 -388.59116 305.28313 362.19739 102.29588 451.35612 -388.59116 0 1088400 -388.59612 -388.59612 14.555879 -16.868939 31.106744 29.429832 -388.59612 0 1088500 -388.59643 -388.59643 3.236978 0.87957021 2.5078785 6.3234852 -388.59643 0 1088600 -388.59644 -388.59644 3.0119983 5.948442 2.2381517 0.84940114 -388.59644 0 1088700 -388.59645 -388.59645 -0.41885852 -0.075975157 -0.61146351 -0.56913691 -388.59645 0 1088800 -388.59645 -388.59645 -0.078718496 -0.14397069 0.0032986176 -0.095483418 -388.59645 0 1088900 -388.59645 -388.59645 -0.0013289685 -0.0010075568 -0.0021190343 -0.00086031436 -388.59645 0 1089000 -388.59645 -388.59645 -1.6365959e-05 -3.7175541e-05 -3.3148033e-05 2.1225695e-05 -388.59645 0 1089100 -388.59645 -388.59645 -5.7799664e-08 1.8947702e-06 -6.3888067e-06 4.3206375e-06 -388.59645 0 1089200 -388.59645 -388.59645 -4.3815711e-09 -3.7099544e-09 -5.5662698e-09 -3.8684892e-09 -388.59645 0 1089242 -388.59645 -388.59645 2.0038843e-08 2.4647266e-08 1.0855731e-08 2.4613533e-08 -388.59645 0 Loop time of 0.602644 on 1 procs for 909 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.591164374 -388.596452277 -388.596452277 Force two-norm initial, final = 0.714903 4.41648e-11 Force max component initial, final = 0.540659 2.95438e-11 Final line search alpha, max atom move = 1 2.95438e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47399 | 0.47399 | 0.47399 | 0.0 | 78.65 Neigh | 0.043211 | 0.043211 | 0.043211 | 0.0 | 7.17 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 3.63 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.14 Other | | 0.06257 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089242 -388.61143 -388.61143 197.79391 214.83955 81.739824 296.80234 -388.61143 0 1089300 -388.61288 -388.61288 -18.821461 -8.7202189 -16.44288 -31.301284 -388.61288 0 1089400 -388.61294 -388.61294 -2.075926 -1.1812796 -2.3608963 -2.6856019 -388.61294 0 1089500 -388.61294 -388.61294 -1.0668107 -1.5629864 -0.64663754 -0.99080816 -388.61294 0 1089600 -388.61294 -388.61294 0.002737487 -0.14203481 -0.25529756 0.40554483 -388.61294 0 1089700 -388.61294 -388.61294 0.024568029 -0.095966678 0.064215937 0.10545483 -388.61294 0 1089800 -388.61294 -388.61294 0.003293035 0.0025222453 0.0021861846 0.005170675 -388.61294 0 1089900 -388.61294 -388.61294 0.0022336256 0.021995297 -0.0083133035 -0.0069811171 -388.61294 0 1090000 -388.61294 -388.61294 0.00011991648 0.00010545206 0.00011875206 0.00013554532 -388.61294 0 1090100 -388.61294 -388.61294 4.5586824e-08 -2.7205061e-07 1.412089e-07 2.6760217e-07 -388.61294 0 1090171 -388.61294 -388.61294 7.5399115e-09 4.3356334e-09 5.7247885e-09 1.2559313e-08 -388.61294 0 Loop time of 0.578906 on 1 procs for 929 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611430616 -388.612944737 -388.612944737 Force two-norm initial, final = 0.456272 2.32168e-11 Force max component initial, final = 0.355874 1.50608e-11 Final line search alpha, max atom move = 1 1.50608e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47141 | 0.47141 | 0.47141 | 0.0 | 81.43 Neigh | 0.023502 | 0.023502 | 0.023502 | 0.0 | 4.06 Comm | 0.02068 | 0.02068 | 0.02068 | 0.0 | 3.57 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.14 Other | | 0.06237 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090171 -388.62085 -388.62085 80.000864 84.865383 45.439043 109.69817 -388.62085 0 1090200 -388.62104 -388.62104 -4.2097644 -6.160575 10.841725 -17.310443 -388.62104 0 1090300 -388.62107 -388.62107 0.0047794481 0.26794878 0.32986992 -0.58348036 -388.62107 0 1090400 -388.62107 -388.62107 -0.0014495576 -0.0075809994 0.015418993 -0.012186667 -388.62107 0 1090500 -388.62107 -388.62107 -0.000111114 -0.00016890079 -9.9656297e-05 -6.4784914e-05 -388.62107 0 1090524 -388.62107 -388.62107 1.6333113e-05 -3.6981088e-05 0.00058523325 -0.00049925282 -388.62107 0 Loop time of 0.230004 on 1 procs for 353 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620847252 -388.621067276 -388.621067276 Force two-norm initial, final = 0.177673 9.30534e-07 Force max component initial, final = 0.131594 7.02177e-07 Final line search alpha, max atom move = 1 7.02177e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1881 | 0.1881 | 0.1881 | 0.0 | 81.78 Neigh | 0.0080616 | 0.0080616 | 0.0080616 | 0.0 | 3.51 Comm | 0.0080953 | 0.0080953 | 0.0080953 | 0.0 | 3.52 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.15 Other | | 0.02533 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1090524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090524 -388.61877 -388.61877 -19.210023 -21.854521 -8.7668178 -27.00873 -388.61877 0 1090600 -388.61878 -388.61878 -0.76282071 0.067358381 -1.6837948 -0.67202573 -388.61878 0 1090700 -388.61878 -388.61878 -0.038995775 -0.055395855 -0.023686806 -0.037904664 -388.61878 0 1090800 -388.61878 -388.61878 -0.021535964 -0.044861118 -0.0032708084 -0.016475965 -388.61878 0 1090900 -388.61878 -388.61878 -0.00069326748 -0.00074710562 -0.0007218885 -0.00061080834 -388.61878 0 1091000 -388.61878 -388.61878 2.9675423e-07 -1.0518854e-06 4.4193255e-06 -2.4771774e-06 -388.61878 0 1091100 -388.61878 -388.61878 1.8203653e-09 1.6897156e-08 3.9482513e-09 -1.5384311e-08 -388.61878 0 1091146 -388.61878 -388.61878 3.6587344e-09 3.4652951e-09 3.4083113e-09 4.1025967e-09 -388.61878 0 Loop time of 0.396714 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618768928 -388.618782623 -388.618782623 Force two-norm initial, final = 0.0436366 8.38328e-12 Force max component initial, final = 0.0324056 4.92231e-12 Final line search alpha, max atom move = 1 4.92231e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33668 | 0.33668 | 0.33668 | 0.0 | 84.87 Neigh | 0.001539 | 0.001539 | 0.001539 | 0.0 | 0.39 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 3.36 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.15 Other | | 0.04449 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091146 -388.60614 -388.60614 -120.11562 -129.15092 -63.824266 -167.37167 -388.60614 0 1091200 -388.60668 -388.60668 1.1321261 4.0489501 -1.9336233 1.2810515 -388.60668 0 1091300 -388.60671 -388.60671 -3.6690452 -2.6723151 -3.2792554 -5.055565 -388.60671 0 1091400 -388.60671 -388.60671 -3.0257581 -3.0003564 -0.61561968 -5.4612983 -388.60671 0 1091500 -388.60672 -388.60672 -3.7026732 2.5332064 -10.649984 -2.9912424 -388.60672 0 1091600 -388.60672 -388.60672 -1.631869 -1.8603033 -2.5345147 -0.5007889 -388.60672 0 1091700 -388.60672 -388.60672 -0.86637196 -1.6732479 0.43943063 -1.3652986 -388.60672 0 1091800 -388.60672 -388.60672 -0.95754219 -0.64514518 -0.86167732 -1.3658041 -388.60672 0 1091900 -388.60673 -388.60673 -0.051170163 -0.089217288 -0.095370845 0.031077645 -388.60673 0 1092000 -388.60673 -388.60673 0.061758012 0.087795789 -0.038983246 0.13646149 -388.60673 0 1092100 -388.60673 -388.60673 -0.0019120802 0.013361852 -0.0040510639 -0.015047029 -388.60673 0 1092165 -388.60673 -388.60673 -0.0035828667 -0.0058526971 0.00056839601 -0.005464299 -388.60673 0 Loop time of 0.650777 on 1 procs for 1019 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606138049 -388.606725689 -388.606725689 Force two-norm initial, final = 0.268821 1.00446e-05 Force max component initial, final = 0.200807 7.02023e-06 Final line search alpha, max atom move = 1 7.02023e-06 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54559 | 0.54559 | 0.54559 | 0.0 | 83.84 Neigh | 0.012905 | 0.012905 | 0.012905 | 0.0 | 1.98 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 3.35 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.14 Other | | 0.0694 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092165 -388.58661 -388.58661 -223.93875 -266.9623 -89.414166 -315.43979 -388.58661 0 1092200 -388.58872 -388.58872 -3.0080632 -1.9380259 -5.6522918 -1.4338718 -388.58872 0 1092300 -388.589 -388.589 -0.11043012 -0.63810198 0.22724161 0.079570019 -388.589 0 1092400 -388.58901 -388.58901 0.13018237 0.16554937 -0.049970724 0.27496845 -388.58901 0 1092500 -388.58901 -388.58901 0.087683715 0.11737455 0.097741742 0.047934855 -388.58901 0 1092600 -388.58901 -388.58901 0.00051019574 -0.002441203 0.0032694284 0.00070236183 -388.58901 0 1092700 -388.58901 -388.58901 6.0454798e-05 0.00023119096 -3.5522222e-05 -1.4304347e-05 -388.58901 0 1092756 -388.58901 -388.58901 8.5050936e-06 -4.2560829e-06 2.6754334e-05 3.0170302e-06 -388.58901 0 Loop time of 0.379255 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.586607414 -388.589005618 -388.589005618 Force two-norm initial, final = 0.513941 3.43149e-08 Force max component initial, final = 0.378333 3.20639e-08 Final line search alpha, max atom move = 1 3.20639e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31117 | 0.31117 | 0.31117 | 0.0 | 82.05 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 3.87 Comm | 0.013075 | 0.013075 | 0.013075 | 0.0 | 3.45 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.14 Other | | 0.03974 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1092756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092756 -388.56933 -388.56933 -312.87373 -381.88974 -109.06995 -447.66151 -388.56933 0 1092800 -388.5749 -388.5749 -5.5225483 -4.1165549 -3.9946424 -8.4564476 -388.5749 0 1092900 -388.57548 -388.57548 5.9126307 6.1498404 13.626861 -2.0388093 -388.57548 0 1093000 -388.57552 -388.57552 3.4379445 4.8053225 9.5080994 -3.9995885 -388.57552 0 1093100 -388.57555 -388.57555 3.9618952 3.0318839 8.4340561 0.41974557 -388.57555 0 1093200 -388.57561 -388.57561 0.21308163 0.12231973 0.46447433 0.052450825 -388.57561 0 1093300 -388.57562 -388.57562 1.2376487 1.6548531 0.79957406 1.2585189 -388.57562 0 1093400 -388.57562 -388.57562 0.1974063 0.24414723 0.16718519 0.18088647 -388.57562 0 1093500 -388.57562 -388.57562 0.015479894 0.0064169828 0.019355434 0.020667267 -388.57562 0 1093600 -388.57562 -388.57562 0.0034155866 -0.00051160625 0.0062828203 0.0044755456 -388.57562 0 1093700 -388.57562 -388.57562 0.00013227785 -4.9102083e-06 0.00039556501 6.1787582e-06 -388.57562 0 1093800 -388.57562 -388.57562 2.1360626e-06 -4.1355601e-06 6.8723515e-06 3.6713963e-06 -388.57562 0 1093900 -388.57562 -388.57562 -4.9899009e-08 -9.425915e-07 2.5972717e-07 5.3316731e-07 -388.57562 0 1093963 -388.57562 -388.57562 2.7077329e-09 2.1176638e-08 1.5655199e-09 -1.4618959e-08 -388.57562 0 Loop time of 0.833503 on 1 procs for 1207 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.569332948 -388.575615839 -388.575615839 Force two-norm initial, final = 0.727855 3.5633e-11 Force max component initial, final = 0.536547 2.53579e-11 Final line search alpha, max atom move = 1 2.53579e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65031 | 0.65031 | 0.65031 | 0.0 | 78.02 Neigh | 0.070375 | 0.070375 | 0.070375 | 0.0 | 8.44 Comm | 0.029702 | 0.029702 | 0.029702 | 0.0 | 3.56 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.13 Other | | 0.08184 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 201 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093963 -388.56953 -388.56953 -400.12974 -460.91112 -130.32744 -609.15066 -388.56953 0 1094000 -388.58129 -388.58129 22.535005 23.540885 23.429649 20.634482 -388.58129 0 1094100 -388.58525 -388.58525 -26.623567 -17.687799 -16.206408 -45.976494 -388.58525 0 1094200 -388.58531 -388.58531 -2.4242509 0.1019767 -4.6247692 -2.7499603 -388.58531 0 1094300 -388.58531 -388.58531 -1.5760397 -3.4819761 -0.18905914 -1.0570839 -388.58531 0 1094400 -388.58532 -388.58532 0.8462623 -0.087850167 0.27354962 2.3530874 -388.58532 0 1094482 -388.58532 -388.58532 -0.010278919 -0.016482741 0.021284712 -0.035638727 -388.58532 0 Loop time of 0.357888 on 1 procs for 519 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.569529052 -388.585316536 -388.585316536 Force two-norm initial, final = 0.943591 6.03482e-05 Force max component initial, final = 0.729209 4.26725e-05 Final line search alpha, max atom move = 1 4.26725e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26975 | 0.26975 | 0.26975 | 0.0 | 75.37 Neigh | 0.041783 | 0.041783 | 0.041783 | 0.0 | 11.67 Comm | 0.01308 | 0.01308 | 0.01308 | 0.0 | 3.65 Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.12 Other | | 0.03278 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 136 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094482 -388.615 -388.615 -422.76547 -418.74393 -156.84311 -692.70938 -388.615 0 1094500 -388.62654 -388.62654 34.384097 81.283207 -6.8665605 28.735644 -388.62654 0 1094600 -388.63388 -388.63388 12.625316 5.0397181 -51.172021 84.00825 -388.63388 0 1094700 -388.63664 -388.63664 -0.37860627 0.62668075 -0.88126536 -0.8812342 -388.63664 0 1094800 -388.63664 -388.63664 0.90566167 1.083347 0.025428382 1.6082096 -388.63664 0 1094900 -388.63665 -388.63665 -0.0065203643 0.15557468 0.19867116 -0.37380693 -388.63665 0 1095000 -388.63665 -388.63665 1.7771678e-05 -0.0040639337 0.0028599877 0.001257261 -388.63665 0 1095100 -388.63665 -388.63665 9.1368835e-07 0.00029047057 0.000385463 -0.0006731925 -388.63665 0 1095200 -388.63665 -388.63665 -2.4204111e-05 -9.3852213e-05 6.9117511e-05 -4.7877631e-05 -388.63665 0 1095272 -388.63665 -388.63665 -1.4434353e-06 -1.572168e-06 -1.2353169e-06 -1.5228208e-06 -388.63665 0 Loop time of 0.598926 on 1 procs for 790 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61499705 -388.636652466 -388.636652466 Force two-norm initial, final = 1.00868 8.45256e-09 Force max component initial, final = 0.827567 1.98299e-09 Final line search alpha, max atom move = 1 1.98299e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45888 | 0.45888 | 0.45888 | 0.0 | 76.62 Neigh | 0.056163 | 0.056163 | 0.056163 | 0.0 | 9.38 Comm | 0.022127 | 0.022127 | 0.022127 | 0.0 | 3.69 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.13 Other | | 0.06083 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 160 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095272 -388.7039 -388.7039 -411.70051 -346.14415 -169.9018 -719.05558 -388.7039 0 1095300 -388.71434 -388.71434 -81.746117 -42.018051 -68.873129 -134.34717 -388.71434 0 1095400 -388.71649 -388.71649 0.49725327 1.9953961 -0.56463699 0.061000662 -388.71649 0 1095500 -388.71652 -388.71652 2.1307671 0.77064911 3.8060498 1.8156023 -388.71652 0 1095600 -388.71652 -388.71652 2.8289349 4.4989805 0.15068571 3.8371384 -388.71652 0 1095700 -388.71653 -388.71653 0.34083567 -0.012492653 0.71472077 0.3202789 -388.71653 0 1095800 -388.71653 -388.71653 0.058066606 0.19626536 0.16783446 -0.18989999 -388.71653 0 1095850 -388.71653 -388.71653 0.067480151 0.14546387 0.021922291 0.03505429 -388.71653 0 Loop time of 0.436352 on 1 procs for 578 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.703902878 -388.716527511 -388.716527511 Force two-norm initial, final = 1.00513 0.000191214 Force max component initial, final = 0.857488 0.00017328 Final line search alpha, max atom move = 1 0.00017328 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32648 | 0.32648 | 0.32648 | 0.0 | 74.82 Neigh | 0.050468 | 0.050468 | 0.050468 | 0.0 | 11.57 Comm | 0.016344 | 0.016344 | 0.016344 | 0.0 | 3.75 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.13 Other | | 0.0424 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 131 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095850 -388.80323 -388.80323 -467.98824 -354.49338 -178.97676 -870.49458 -388.80323 0 1095900 -388.81574 -388.81574 9.738826 11.95497 11.773437 5.4880703 -388.81574 0 1096000 -388.81669 -388.81669 3.3894659 0.09575076 8.5608793 1.5117675 -388.81669 0 1096100 -388.81669 -388.81669 1.7386848 2.3889205 -0.94376987 3.7709038 -388.81669 0 1096200 -388.81669 -388.81669 1.4088765 0.39789997 0.7415624 3.0871671 -388.81669 0 1096300 -388.81669 -388.81669 -0.0046512212 -0.021090232 0.01762103 -0.010484462 -388.81669 0 1096400 -388.81669 -388.81669 -0.034671194 -0.019731652 -0.042107383 -0.042174548 -388.81669 0 1096500 -388.81669 -388.81669 -0.0004674 -0.001953203 0.0020204521 -0.0014694491 -388.81669 0 1096600 -388.81669 -388.81669 2.7736957e-06 3.5610359e-06 2.3921314e-06 2.3679197e-06 -388.81669 0 1096700 -388.81669 -388.81669 -1.005672e-07 -1.9482296e-07 1.1044308e-07 -2.1732171e-07 -388.81669 0 1096800 -388.81669 -388.81669 1.0559441e-08 6.0126883e-08 -5.8899245e-09 -2.2558636e-08 -388.81669 0 1096900 -388.81669 -388.81669 -1.5133819e-08 -2.4482868e-08 1.4076341e-08 -3.4994931e-08 -388.81669 0 1096930 -388.81669 -388.81669 5.1817241e-09 4.1009249e-09 5.2988669e-09 6.1453805e-09 -388.81669 0 Loop time of 0.725389 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803231014 -388.816690915 -388.816690915 Force two-norm initial, final = 1.17736 1.17243e-11 Force max component initial, final = 1.03702 7.3215e-12 Final line search alpha, max atom move = 1 7.3215e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58465 | 0.58465 | 0.58465 | 0.0 | 80.60 Neigh | 0.038952 | 0.038952 | 0.038952 | 0.0 | 5.37 Comm | 0.025229 | 0.025229 | 0.025229 | 0.0 | 3.48 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.14 Other | | 0.07536 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 102 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096930 -388.92066 -388.92066 -483.10293 -334.13478 -162.07635 -953.09764 -388.92066 0 1097000 -388.9335 -388.9335 -18.18839 -0.11623361 -6.2980449 -48.150891 -388.9335 0 1097100 -388.93386 -388.93386 3.1456542 0.15426587 3.5129957 5.769701 -388.93386 0 1097200 -388.93387 -388.93387 4.0834728 4.2431101 2.1895976 5.8177108 -388.93387 0 1097300 -388.93388 -388.93388 5.4134704 -2.147055 10.14083 8.2466366 -388.93388 0 1097400 -388.93389 -388.93389 0.5732982 0.35675465 0.60617481 0.75696514 -388.93389 0 1097500 -388.93389 -388.93389 -0.029658266 -0.14430337 0.025157404 0.030171162 -388.93389 0 1097600 -388.93389 -388.93389 0.00062301863 0.014287102 0.03353536 -0.045953406 -388.93389 0 1097700 -388.93389 -388.93389 0.00015205269 0.000159432 0.00014773821 0.00014898787 -388.93389 0 1097752 -388.93389 -388.93389 3.6588272e-05 -0.00013268119 -0.00012385482 0.00036630083 -388.93389 0 Loop time of 0.592829 on 1 procs for 822 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.920664288 -388.933888263 -388.933888263 Force two-norm initial, final = 1.25865 4.90101e-07 Force max component initial, final = 1.13429 4.35988e-07 Final line search alpha, max atom move = 1 4.35988e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46306 | 0.46306 | 0.46306 | 0.0 | 78.11 Neigh | 0.048546 | 0.048546 | 0.048546 | 0.0 | 8.19 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 3.55 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.13 Other | | 0.05924 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097752 -389.04933 -389.04933 -486.52036 -312.43083 -146.99921 -1000.131 -389.04933 0 1097800 -389.06162 -389.06162 12.843308 16.108019 15.661806 6.7601003 -389.06162 0 1097900 -389.06228 -389.06228 -1.8923811 0.80853766 -0.75932646 -5.7263544 -389.06228 0 1098000 -389.06229 -389.06229 -0.91728513 0.42722506 -1.9094051 -1.2696753 -389.06229 0 1098100 -389.06229 -389.06229 -0.70166242 -0.90462955 -1.2376161 0.037258383 -389.06229 0 1098200 -389.06229 -389.06229 -0.17012008 -0.15827766 -0.19738016 -0.15470243 -389.06229 0 1098300 -389.06229 -389.06229 -0.013141021 0.0056756161 -0.031852399 -0.013246281 -389.06229 0 1098400 -389.06229 -389.06229 -0.0084084978 -0.010481058 -0.0049486577 -0.0097957779 -389.06229 0 1098500 -389.06229 -389.06229 0.00012532799 9.4036857e-05 6.8417702e-05 0.00021352941 -389.06229 0 1098600 -389.06229 -389.06229 5.9770579e-07 1.8961993e-06 -4.9556017e-08 -5.3525913e-08 -389.06229 0 1098700 -389.06229 -389.06229 -1.2078483e-08 3.0437351e-09 -4.9017429e-09 -3.4377441e-08 -389.06229 0 1098800 -389.06229 -389.06229 -6.5517572e-09 -7.378007e-09 1.2954694e-09 -1.3572734e-08 -389.06229 0 1098900 -389.06229 -389.06229 -2.8316356e-10 1.8122206e-09 -2.4514847e-09 -2.1022655e-10 -389.06229 0 1098913 -389.06229 -389.06229 2.5202519e-09 3.7394137e-09 1.7137848e-09 2.1075573e-09 -389.06229 0 Loop time of 0.803291 on 1 procs for 1161 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049332349 -389.062287512 -389.062287512 Force two-norm initial, final = 1.30098 5.77935e-12 Force max component initial, final = 1.18918 4.44187e-12 Final line search alpha, max atom move = 1 4.44187e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64649 | 0.64649 | 0.64649 | 0.0 | 80.48 Neigh | 0.044461 | 0.044461 | 0.044461 | 0.0 | 5.53 Comm | 0.027869 | 0.027869 | 0.027869 | 0.0 | 3.47 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.13 Other | | 0.08319 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 125 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098913 -389.18392 -389.18392 -423.90519 -233.60515 -108.94345 -929.16696 -389.18392 0 1099000 -389.19409 -389.19409 -11.019625 -14.022276 -15.687997 -3.3486026 -389.19409 0 1099100 -389.19421 -389.19421 -5.5274309 -0.094579317 -9.7063117 -6.7814018 -389.19421 0 1099200 -389.19424 -389.19424 -6.2929883 0.57389513 -5.579775 -13.873085 -389.19424 0 1099300 -389.19429 -389.19429 -2.3820923 2.5706792 -2.6485099 -7.0684463 -389.19429 0 1099400 -389.19429 -389.19429 -1.2172304 -2.516467 -1.2836027 0.14837856 -389.19429 0 1099500 -389.19429 -389.19429 -0.60653847 -0.48641972 -0.7293172 -0.60387851 -389.19429 0 1099600 -389.19429 -389.19429 -0.20338988 -0.36178496 -0.12186571 -0.12651896 -389.19429 0 1099700 -389.19429 -389.19429 -0.0027786499 -0.0021248946 -0.0026526512 -0.003558404 -389.19429 0 1099800 -389.19429 -389.19429 -2.991474e-05 -0.00040063546 0.00025575645 5.5134782e-05 -389.19429 0 1099900 -389.19429 -389.19429 -6.1542971e-07 -7.537438e-07 -4.7726899e-07 -6.1527635e-07 -389.19429 0 1100000 -389.19429 -389.19429 -8.8698803e-09 5.3892114e-09 -1.876674e-08 -1.3232112e-08 -389.19429 0 1100100 -389.19429 -389.19429 2.2413248e-09 7.4426038e-09 -1.3122439e-09 5.9361438e-10 -389.19429 0 1100134 -389.19429 -389.19429 8.0603928e-10 9.0330736e-10 8.1646159e-10 6.9834888e-10 -389.19429 0 Loop time of 0.978463 on 1 procs for 1221 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183921186 -389.194288149 -389.194288149 Force two-norm initial, final = 1.18909 1.87269e-12 Force max component initial, final = 1.10386 1.07224e-12 Final line search alpha, max atom move = 1 1.07224e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73688 | 0.73688 | 0.73688 | 0.0 | 75.31 Neigh | 0.10548 | 0.10548 | 0.10548 | 0.0 | 10.78 Comm | 0.036501 | 0.036501 | 0.036501 | 0.0 | 3.73 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.13 Other | | 0.09814 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 296 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100134 -389.31014 -389.31014 -315.12317 -98.557785 -67.662178 -779.14954 -389.31014 0 1100200 -389.31731 -389.31731 4.4808827 -4.6102164 18.630592 -0.57772788 -389.31731 0 1100300 -389.3174 -389.3174 0.65740655 0.084171975 1.4331075 0.45494018 -389.3174 0 1100400 -389.3174 -389.3174 1.9029371 2.019063 2.7809706 0.90877765 -389.3174 0 1100500 -389.3174 -389.3174 0.010742447 -0.0040747716 0.0023146192 0.033987495 -389.3174 0 1100600 -389.3174 -389.3174 -0.0023938503 -0.002115601 0.0015966512 -0.0066626011 -389.3174 0 1100700 -389.3174 -389.3174 -1.7015562e-05 -1.1962793e-05 -0.0001086556 6.9571707e-05 -389.3174 0 1100782 -389.3174 -389.3174 -7.6569967e-06 -9.6366887e-06 -5.3687935e-06 -7.9655078e-06 -389.3174 0 Loop time of 0.496182 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310139606 -389.317400151 -389.317400151 Force two-norm initial, final = 0.976308 1.62107e-08 Force max component initial, final = 0.925037 1.14328e-08 Final line search alpha, max atom move = 1 1.14328e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38928 | 0.38928 | 0.38928 | 0.0 | 78.45 Neigh | 0.03689 | 0.03689 | 0.03689 | 0.0 | 7.43 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 3.57 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.14 Other | | 0.05149 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100782 -389.41542 -389.41542 -209.41509 13.844937 -34.345918 -607.7443 -389.41542 0 1100800 -389.4196 -389.4196 -9.0681652 -67.273168 96.69799 -56.629318 -389.4196 0 1100900 -389.42 -389.42 -2.4819055 -2.2703747 -3.3444607 -1.830881 -389.42 0 1101000 -389.42 -389.42 -0.484946 -0.063400104 -0.30326438 -1.0881735 -389.42 0 1101100 -389.42 -389.42 -0.82112189 -1.9111511 -0.27107455 -0.28114003 -389.42 0 1101200 -389.42 -389.42 0.012093766 0.013562167 0.011196406 0.011522724 -389.42 0 1101300 -389.42 -389.42 2.5007692e-05 -0.00047568014 -0.00013025955 0.00068096277 -389.42 0 1101400 -389.42 -389.42 -1.4336838e-05 -7.9266421e-06 -1.9112329e-05 -1.5971542e-05 -389.42 0 1101500 -389.42 -389.42 -1.1787112e-07 -1.0523193e-07 -6.6350632e-08 -1.8203079e-07 -389.42 0 1101523 -389.42 -389.42 -1.4210159e-08 2.6022752e-10 1.087571e-08 -5.3766413e-08 -389.42 0 Loop time of 0.493786 on 1 procs for 741 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415415957 -389.420000571 -389.420000571 Force two-norm initial, final = 0.756195 6.53935e-11 Force max component initial, final = 0.721223 6.38266e-11 Final line search alpha, max atom move = 1 6.38266e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40122 | 0.40122 | 0.40122 | 0.0 | 81.25 Neigh | 0.024954 | 0.024954 | 0.024954 | 0.0 | 5.05 Comm | 0.016976 | 0.016976 | 0.016976 | 0.0 | 3.44 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.14 Other | | 0.04983 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101523 -389.4911 -389.4911 -122.99596 56.998389 3.4700114 -429.45627 -389.4911 0 1101600 -389.49355 -389.49355 13.49312 26.95124 17.03586 -3.5077395 -389.49355 0 1101700 -389.49357 -389.49357 -2.0850159 1.6794428 -4.9390333 -2.9954571 -389.49357 0 1101800 -389.49358 -389.49358 -1.8212935 -2.6619546 0.40295816 -3.2048841 -389.49358 0 1101900 -389.49358 -389.49358 0.00625588 -0.23790784 0.66577754 -0.40910205 -389.49358 0 1102000 -389.49358 -389.49358 -0.11996438 -0.13142822 -0.13545692 -0.093008018 -389.49358 0 1102100 -389.49358 -389.49358 -0.22188726 -0.25389671 -0.19272395 -0.21904111 -389.49358 0 1102200 -389.49358 -389.49358 -0.0037927058 -0.015232265 0.0234544 -0.019600252 -389.49358 0 1102224 -389.49358 -389.49358 -0.0089263247 -0.012848152 -0.0099276217 -0.0040032004 -389.49358 0 Loop time of 0.480984 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.491097499 -389.493578339 -389.493578339 Force two-norm initial, final = 0.538872 3.81759e-05 Force max component initial, final = 0.509507 1.52364e-05 Final line search alpha, max atom move = 1 1.52364e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3856 | 0.3856 | 0.3856 | 0.0 | 80.17 Neigh | 0.02862 | 0.02862 | 0.02862 | 0.0 | 5.95 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 3.48 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.13 Other | | 0.04927 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102224 -389.53477 -389.53477 -60.937575 31.316676 34.457221 -248.58662 -389.53477 0 1102300 -389.53568 -389.53568 5.1424295 -5.7058477 12.040012 9.0931238 -389.53568 0 1102400 -389.53569 -389.53569 0.65210364 0.68945915 0.1553901 1.1114617 -389.53569 0 1102500 -389.53569 -389.53569 0.37898352 0.33616785 0.12630175 0.67448096 -389.53569 0 1102600 -389.53569 -389.53569 1.6841621 1.8069624 1.6125843 1.6329397 -389.53569 0 1102700 -389.53569 -389.53569 0.024692835 -0.017055491 0.052853752 0.038280245 -389.53569 0 1102800 -389.53569 -389.53569 0.00077442489 -0.00034476097 0.00058376124 0.0020842744 -389.53569 0 1102900 -389.53569 -389.53569 0.00080501273 0.00031555185 0.0016306472 0.0004688391 -389.53569 0 1103000 -389.53569 -389.53569 -1.0899024e-06 -9.3530815e-07 -1.2147451e-06 -1.1196539e-06 -389.53569 0 1103100 -389.53569 -389.53569 8.473222e-09 3.8208216e-08 4.7641715e-09 -1.7552721e-08 -389.53569 0 1103200 -389.53569 -389.53569 -3.3033518e-09 -1.8379526e-09 -5.3660358e-09 -2.7060671e-09 -389.53569 0 1103212 -389.53569 -389.53569 7.3909958e-11 4.5591464e-09 -4.2106285e-09 -1.2678803e-10 -389.53569 0 Loop time of 0.639221 on 1 procs for 988 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.534765031 -389.53569231 -389.53569231 Force two-norm initial, final = 0.315611 8.82239e-12 Force max component initial, final = 0.294877 5.40697e-12 Final line search alpha, max atom move = 1 5.40697e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53366 | 0.53366 | 0.53366 | 0.0 | 83.49 Neigh | 0.015264 | 0.015264 | 0.015264 | 0.0 | 2.39 Comm | 0.021372 | 0.021372 | 0.021372 | 0.0 | 3.34 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.13 Other | | 0.06791 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103212 -389.54746 -389.54746 41.740978 41.339579 78.846819 5.0365354 -389.54746 0 1103300 -389.54746 -389.54746 -0.016578938 0.0037618728 -0.057494194 0.0039955082 -389.54746 0 1103400 -389.54746 -389.54746 -0.00085276217 -0.0064327716 0.0032503448 0.0006241402 -389.54746 0 1103500 -389.54746 -389.54746 -0.00072532748 0.0057629143 -0.0027467428 -0.005192154 -389.54746 0 1103600 -389.54746 -389.54746 -3.0939796e-06 -0.00021553602 0.00019566306 1.0591021e-05 -389.54746 0 1103700 -389.54746 -389.54746 -1.7308985e-08 -1.3692287e-08 -1.40904e-08 -2.4144269e-08 -389.54746 0 1103800 -389.54746 -389.54746 -9.2918634e-10 -1.2674884e-10 -2.1465319e-09 -5.1427826e-10 -389.54746 0 1103870 -389.54746 -389.54746 -1.1719771e-10 3.704146e-10 1.1826265e-09 -1.9046342e-09 -389.54746 0 Loop time of 0.413824 on 1 procs for 658 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547458131 -389.547464423 -389.547464423 Force two-norm initial, final = 0.10593 3.42184e-12 Force max component initial, final = 0.0935223 2.25935e-12 Final line search alpha, max atom move = 1 2.25935e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35363 | 0.35363 | 0.35363 | 0.0 | 85.45 Neigh | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.22 Comm | 0.013523 | 0.013523 | 0.013523 | 0.0 | 3.27 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.14 Other | | 0.04507 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 1103870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103870 -389.53535 -389.53535 82.358799 -11.127047 97.770046 160.4334 -389.53535 0 1103900 -389.53572 -389.53572 -2.4262512 0.26729678 -7.5956704 0.049620057 -389.53572 0 1104000 -389.53573 -389.53573 -2.483657 -3.4240897 -0.38795413 -3.6389271 -389.53573 0 1104100 -389.53574 -389.53574 -0.7938023 -0.1573101 -0.55914101 -1.6649558 -389.53574 0 1104200 -389.53574 -389.53574 -0.84368929 -1.6177231 -0.87007426 -0.04327053 -389.53574 0 1104300 -389.53574 -389.53574 -0.0323939 -0.16276665 0.090211739 -0.024626788 -389.53574 0 1104400 -389.53574 -389.53574 -0.028010277 -0.035692256 -0.056585113 0.0082465382 -389.53574 0 1104500 -389.53574 -389.53574 -0.006211112 -0.0047246813 -0.0033233842 -0.010585271 -389.53574 0 1104600 -389.53574 -389.53574 -2.0233479e-06 2.1867011e-05 8.0919885e-06 -3.6029043e-05 -389.53574 0 1104700 -389.53574 -389.53574 -1.0020562e-08 -8.3218572e-08 -1.1181684e-07 1.6497372e-07 -389.53574 0 1104766 -389.53574 -389.53574 -1.640197e-09 -3.9478099e-09 7.3430493e-09 -8.3158304e-09 -389.53574 0 Loop time of 0.617746 on 1 procs for 896 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.535345678 -389.535736301 -389.535736301 Force two-norm initial, final = 0.233182 2.17048e-11 Force max component initial, final = 0.190305 9.86389e-12 Final line search alpha, max atom move = 1 9.86389e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51604 | 0.51604 | 0.51604 | 0.0 | 83.54 Neigh | 0.011746 | 0.011746 | 0.011746 | 0.0 | 1.90 Comm | 0.021018 | 0.021018 | 0.021018 | 0.0 | 3.40 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.14 Other | | 0.06792 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104766 -389.50752 -389.50752 54.344018 -100.14396 82.873943 180.30207 -389.50752 0 1104800 -389.50795 -389.50795 -0.18654666 -0.9484103 0.31418147 0.074588868 -389.50795 0 1104900 -389.50796 -389.50796 -0.74303636 -1.1800032 -0.21875921 -0.83034664 -389.50796 0 1105000 -389.50796 -389.50796 -0.21329921 -0.24166492 -0.17803304 -0.22019966 -389.50796 0 1105100 -389.50796 -389.50796 -0.15355562 -0.24339334 -0.15069896 -0.066574572 -389.50796 0 1105200 -389.50796 -389.50796 -0.0015680217 -0.0093977455 0.014475393 -0.0097817126 -389.50796 0 1105300 -389.50796 -389.50796 -0.00083834356 -0.00087762352 -0.00066904705 -0.00096836009 -389.50796 0 1105344 -389.50796 -389.50796 -0.00034547347 -0.00016869399 -0.00052638156 -0.00034134485 -389.50796 0 Loop time of 0.38834 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.507522035 -389.50796129 -389.50796129 Force two-norm initial, final = 0.272906 7.76357e-07 Force max component initial, final = 0.213894 6.24448e-07 Final line search alpha, max atom move = 1 6.24448e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32248 | 0.32248 | 0.32248 | 0.0 | 83.04 Neigh | 0.0097613 | 0.0097613 | 0.0097613 | 0.0 | 2.51 Comm | 0.013349 | 0.013349 | 0.013349 | 0.0 | 3.44 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.14 Other | | 0.04213 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 1105344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105344 -389.47057 -389.47057 16.487249 -169.47735 51.033177 167.90593 -389.47057 0 1105400 -389.47092 -389.47092 -1.5878673 -0.031588913 -1.4391896 -3.2928235 -389.47092 0 1105500 -389.47093 -389.47093 -2.7467266 -3.7900684 -2.0324388 -2.4176726 -389.47093 0 1105600 -389.47093 -389.47093 -1.8535126 -1.3106788 -1.7575983 -2.4922609 -389.47093 0 1105700 -389.47093 -389.47093 2.7038139 5.0114921 7.7794893 -4.6795398 -389.47093 0 1105800 -389.47093 -389.47093 -0.025633666 -0.0094702165 -0.040212268 -0.027218513 -389.47093 0 1105900 -389.47093 -389.47093 -0.067452004 -0.050242562 -0.064126232 -0.087987218 -389.47093 0 1106000 -389.47093 -389.47093 -0.00069353505 0.00056705515 3.5965394e-05 -0.0026836257 -389.47093 0 1106100 -389.47093 -389.47093 0.00014037465 0.00011239882 0.00016993209 0.00013879306 -389.47093 0 1106200 -389.47093 -389.47093 1.4451848e-09 -1.5585786e-08 6.1381735e-09 1.3783168e-08 -389.47093 0 1106252 -389.47093 -389.47093 2.9961699e-09 2.136542e-08 6.2782267e-09 -1.8655136e-08 -389.47093 0 Loop time of 0.626761 on 1 procs for 908 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470569938 -389.470934687 -389.470934687 Force two-norm initial, final = 0.296107 3.52124e-11 Force max component initial, final = 0.201065 2.53541e-11 Final line search alpha, max atom move = 1 2.53541e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5243 | 0.5243 | 0.5243 | 0.0 | 83.65 Neigh | 0.011249 | 0.011249 | 0.011249 | 0.0 | 1.79 Comm | 0.02111 | 0.02111 | 0.02111 | 0.0 | 3.37 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.15 Other | | 0.06902 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14688 ave 14688 max 14688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14688 Ave neighs/atom = 126.621 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106252 -389.43069 -389.43069 -3.9755615 -177.11093 9.5704452 155.6138 -389.43069 0 1106300 -389.43097 -389.43097 -6.2285651 -8.2206824 -4.0904742 -6.3745387 -389.43097 0 1106400 -389.43098 -389.43098 -0.03091496 -0.051722924 0.049515565 -0.090537521 -389.43098 0 1106500 -389.43098 -389.43098 -0.028533339 -0.039855398 -0.025337568 -0.020407051 -389.43098 0 1106600 -389.43098 -389.43098 -0.00097209275 0.0039284815 -0.0022033071 -0.0046414527 -389.43098 0 1106700 -389.43098 -389.43098 1.8628188e-06 2.0382609e-06 1.6693387e-06 1.8808569e-06 -389.43098 0 1106712 -389.43098 -389.43098 -6.6696687e-10 2.189516e-07 3.24606e-07 -5.455585e-07 -389.43098 0 Loop time of 0.286506 on 1 procs for 460 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430693252 -389.430980003 -389.430980003 Force two-norm initial, final = 0.285184 9.32986e-10 Force max component initial, final = 0.210124 6.47105e-10 Final line search alpha, max atom move = 1 6.47105e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23623 | 0.23623 | 0.23623 | 0.0 | 82.45 Neigh | 0.010993 | 0.010993 | 0.010993 | 0.0 | 3.84 Comm | 0.0097103 | 0.0097103 | 0.0097103 | 0.0 | 3.39 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.14 Other | | 0.02908 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 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 : 1106712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106712 -389.39176 -389.39176 13.497222 -107.27352 -18.912825 166.67801 -389.39176 0 1106800 -389.39203 -389.39203 -2.3067205 0.076975958 -2.6128628 -4.3842747 -389.39203 0 1106900 -389.39203 -389.39203 -0.5367011 -1.639027 0.18577259 -0.15684892 -389.39203 0 1107000 -389.39203 -389.39203 -0.82185857 0.2274282 -2.1213315 -0.57167245 -389.39203 0 1107100 -389.39203 -389.39203 -0.8990254 -2.2259326 -0.31850606 -0.15263751 -389.39203 0 1107200 -389.39203 -389.39203 -0.040777913 -0.012059205 -0.17097648 0.060701946 -389.39203 0 1107300 -389.39203 -389.39203 -0.0063857569 -0.0021388732 -0.03063541 0.013617012 -389.39203 0 1107400 -389.39203 -389.39203 -0.00012266843 0.00021994809 -0.00063757238 4.9619013e-05 -389.39203 0 Loop time of 0.45725 on 1 procs for 688 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391762651 -389.39203476 -389.39203476 Force two-norm initial, final = 0.241953 8.56504e-07 Force max component initial, final = 0.197743 7.56465e-07 Final line search alpha, max atom move = 1 7.56465e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38499 | 0.38499 | 0.38499 | 0.0 | 84.20 Neigh | 0.0069184 | 0.0069184 | 0.0069184 | 0.0 | 1.51 Comm | 0.015149 | 0.015149 | 0.015149 | 0.0 | 3.31 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.14 Other | | 0.04943 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107400 -389.35707 -389.35707 50.982176 -22.349621 -11.349537 186.64569 -389.35707 0 1107500 -389.35736 -389.35736 -0.079941595 0.069241826 0.0054674516 -0.31453406 -389.35736 0 1107600 -389.35736 -389.35736 -0.014205589 -0.047312883 0.27489362 -0.2701975 -389.35736 0 1107700 -389.35736 -389.35736 -0.075487286 -0.18982796 -0.11251246 0.075878563 -389.35736 0 1107800 -389.35737 -389.35737 -0.011637055 0.095376561 -0.034740142 -0.095547583 -389.35737 0 1107900 -389.35737 -389.35737 -0.0012737052 -0.003171956 -0.00023888331 -0.00041027637 -389.35737 0 1108000 -389.35737 -389.35737 -0.00016447609 -0.00019659653 -0.00013474482 -0.00016208692 -389.35737 0 1108100 -389.35737 -389.35737 -2.8615189e-07 -3.804646e-07 1.5764983e-07 -6.356409e-07 -389.35737 0 1108200 -389.35737 -389.35737 5.1575683e-09 2.4459191e-09 3.0518545e-08 -1.7491759e-08 -389.35737 0 1108300 -389.35737 -389.35737 2.3050779e-09 1.6770101e-09 2.7922549e-09 2.4459688e-09 -389.35737 0 1108399 -389.35737 -389.35737 -7.3328486e-10 -6.7363667e-10 -9.3371089e-10 -5.9250703e-10 -389.35737 0 Loop time of 0.654301 on 1 procs for 999 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357073707 -389.35736502 -389.35736502 Force two-norm initial, final = 0.229258 1.80734e-12 Force max component initial, final = 0.221435 1.10794e-12 Final line search alpha, max atom move = 1 1.10794e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55286 | 0.55286 | 0.55286 | 0.0 | 84.50 Neigh | 0.0086901 | 0.0086901 | 0.0086901 | 0.0 | 1.33 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 3.28 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.14 Other | | 0.07017 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108399 -389.32958 -389.32958 75.996435 32.620775 0.42525271 194.94328 -389.32958 0 1108400 -389.3296 -389.3296 -58.25108 -77.060381 -97.216744 -0.47611644 -389.3296 0 1108500 -389.32986 -389.32986 -7.4181311 -5.8647553 -8.4046033 -7.9850348 -389.32986 0 1108600 -389.32986 -389.32986 -1.9893032 -1.1319551 -0.31713974 -4.5188148 -389.32986 0 1108700 -389.32986 -389.32986 -1.2954491 -1.8686822 -1.9602127 -0.05745225 -389.32986 0 1108800 -389.32986 -389.32986 -0.0028627561 -0.029758777 0.050027898 -0.028857389 -389.32986 0 1108900 -389.32986 -389.32986 1.3450497e-05 -0.00030620844 -1.7255524e-05 0.00036381546 -389.32986 0 1109000 -389.32986 -389.32986 1.2030976e-05 5.8818266e-05 -4.0748965e-05 1.8023628e-05 -389.32986 0 1109100 -389.32986 -389.32986 2.9626177e-09 -2.5328423e-09 7.7622592e-09 3.6584362e-09 -389.32986 0 1109200 -389.32986 -389.32986 1.1492567e-09 -3.11223e-09 1.297507e-09 5.2624931e-09 -389.32986 0 1109300 -389.32986 -389.32986 -9.0776476e-10 -3.8378257e-09 1.6594818e-09 -5.4495037e-10 -389.32986 0 1109353 -389.32986 -389.32986 -3.487139e-09 1.0409596e-09 -6.1835581e-09 -5.3188185e-09 -389.32986 0 Loop time of 0.602629 on 1 procs for 954 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329584655 -389.329862616 -389.329862616 Force two-norm initial, final = 0.238904 1.04514e-11 Force max component initial, final = 0.231295 7.33829e-12 Final line search alpha, max atom move = 1 7.33829e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50267 | 0.50267 | 0.50267 | 0.0 | 83.41 Neigh | 0.015272 | 0.015272 | 0.015272 | 0.0 | 2.53 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 3.35 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.15 Other | | 0.06343 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109353 -389.30962 -389.30962 94.39615 67.58134 7.0001554 208.60696 -389.30962 0 1109400 -389.30988 -389.30988 10.535515 -0.49239834 10.96366 21.135283 -389.30988 0 1109500 -389.30991 -389.30991 -1.9939688 -1.1867344 -2.9189857 -1.8761863 -389.30991 0 1109600 -389.30991 -389.30991 -1.0254673 -0.88062921 -1.437958 -0.75781479 -389.30991 0 1109700 -389.30991 -389.30991 -0.19901312 0.27820114 -0.45999259 -0.41524792 -389.30991 0 1109800 -389.30991 -389.30991 0.044747522 0.042738102 0.05624168 0.035262783 -389.30991 0 1109900 -389.30991 -389.30991 1.0700296e-05 -2.3816721e-06 -2.340945e-05 5.789201e-05 -389.30991 0 1109943 -389.30991 -389.30991 6.4805407e-07 1.0456987e-05 -4.7565513e-06 -3.7562739e-06 -389.30991 0 Loop time of 0.399579 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309624278 -389.30991162 -389.30991162 Force two-norm initial, final = 0.263614 2.46307e-08 Force max component initial, final = 0.247532 1.24091e-08 Final line search alpha, max atom move = 1 1.24091e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32176 | 0.32176 | 0.32176 | 0.0 | 80.53 Neigh | 0.021912 | 0.021912 | 0.021912 | 0.0 | 5.48 Comm | 0.01406 | 0.01406 | 0.01406 | 0.0 | 3.52 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.15 Other | | 0.04114 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109943 -389.29498 -389.29498 66.774018 13.613814 2.4308967 184.27734 -389.29498 0 1110000 -389.29516 -389.29516 -5.3565533 -16.011347 -3.4774675 3.4191541 -389.29516 0 1110100 -389.29518 -389.29518 -0.40106797 -0.81198873 -0.032384142 -0.35883104 -389.29518 0 1110200 -389.29518 -389.29518 -0.25806398 -0.24968031 -0.26625866 -0.25825297 -389.29518 0 1110300 -389.29518 -389.29518 -0.58423969 -0.54456367 -1.7518923 0.54373692 -389.29518 0 1110400 -389.29518 -389.29518 -0.0013784582 -0.0090029429 0.0020316526 0.0028359156 -389.29518 0 1110500 -389.29518 -389.29518 -1.3181806e-06 -2.792656e-05 4.579471e-06 1.9392547e-05 -389.29518 0 1110600 -389.29518 -389.29518 1.6327404e-06 1.8677388e-06 -9.3237003e-06 1.2354183e-05 -389.29518 0 1110700 -389.29518 -389.29518 6.4122679e-08 4.9349153e-08 1.0789553e-07 3.512335e-08 -389.29518 0 1110752 -389.29518 -389.29518 2.9516581e-09 -6.3170598e-09 8.8404855e-09 6.3315486e-09 -389.29518 0 Loop time of 0.508777 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29498279 -389.295177163 -389.295177163 Force two-norm initial, final = 0.220875 1.52212e-11 Force max component initial, final = 0.218691 1.04935e-11 Final line search alpha, max atom move = 1 1.04935e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42342 | 0.42342 | 0.42342 | 0.0 | 83.22 Neigh | 0.012923 | 0.012923 | 0.012923 | 0.0 | 2.54 Comm | 0.017254 | 0.017254 | 0.017254 | 0.0 | 3.39 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.14 Other | | 0.05435 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 40 Dangerous builds = 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 : 1110752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110752 -389.28499 -389.28499 33.995713 -50.125417 -3.3779571 155.49051 -389.28499 0 1110800 -389.28511 -389.28511 -8.5798115 -6.1842114 -12.83361 -6.7216136 -389.28511 0 1110900 -389.28513 -389.28513 -1.543937 1.4222916 -4.8624125 -1.1916902 -389.28513 0 1111000 -389.28513 -389.28513 -0.27251197 -0.80056499 0.0062222212 -0.02319313 -389.28513 0 1111100 -389.28513 -389.28513 -0.15938356 0.14967018 -0.18403808 -0.44378277 -389.28513 0 1111183 -389.28513 -389.28513 0.0033059712 0.0041276792 0.0038394912 0.001950743 -389.28513 0 Loop time of 0.318402 on 1 procs for 431 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284990805 -389.285129528 -389.285129528 Force two-norm initial, final = 0.194818 8.88391e-06 Force max component initial, final = 0.184546 4.89975e-06 Final line search alpha, max atom move = 1 4.89975e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25327 | 0.25327 | 0.25327 | 0.0 | 79.55 Neigh | 0.019165 | 0.019165 | 0.019165 | 0.0 | 6.02 Comm | 0.011474 | 0.011474 | 0.011474 | 0.0 | 3.60 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.14 Other | | 0.03398 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111183 -389.28209 -389.28209 39.061939 -46.725191 3.4892975 160.42171 -389.28209 0 1111200 -389.28219 -389.28219 -11.133962 -21.158443 -14.361034 2.1175899 -389.28219 0 1111300 -389.28224 -389.28224 -3.0862389 -1.3021819 -2.387072 -5.5694628 -389.28224 0 1111400 -389.28224 -389.28224 -1.0495779 -1.8965684 -1.9765225 0.72435721 -389.28224 0 1111500 -389.28225 -389.28225 -0.7689236 -1.1949623 -0.54798689 -0.5638216 -389.28225 0 1111600 -389.28225 -389.28225 0.44575224 0.43639738 0.42506234 0.47579702 -389.28225 0 1111700 -389.28225 -389.28225 0.69442822 1.1476132 0.21205334 0.72361806 -389.28225 0 1111800 -389.28225 -389.28225 0.052919487 0.07161521 0.057227936 0.029915316 -389.28225 0 1111900 -389.28225 -389.28225 0.21621771 0.020762275 0.43221692 0.19567394 -389.28225 0 1112000 -389.28225 -389.28225 -0.0014369711 0.0018992657 -0.01792224 0.011712061 -389.28225 0 1112100 -389.28225 -389.28225 -2.1053362e-07 3.6460819e-07 -1.9211449e-07 -8.0409455e-07 -389.28225 0 1112200 -389.28225 -389.28225 3.3634522e-08 -7.3095066e-07 6.7803896e-07 1.5381527e-07 -389.28225 0 1112257 -389.28225 -389.28225 -5.3883905e-09 -7.4578511e-09 -4.5335103e-09 -4.17381e-09 -389.28225 0 Loop time of 0.689793 on 1 procs for 1074 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282089539 -389.282247588 -389.282247588 Force two-norm initial, final = 0.199657 1.677e-11 Force max component initial, final = 0.19041 8.8535e-12 Final line search alpha, max atom move = 1 8.8535e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5713 | 0.5713 | 0.5713 | 0.0 | 82.82 Neigh | 0.019816 | 0.019816 | 0.019816 | 0.0 | 2.87 Comm | 0.023605 | 0.023605 | 0.023605 | 0.0 | 3.42 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.14 Other | | 0.07394 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112257 -389.28856 -389.28856 60.443322 -14.883636 18.558201 177.6554 -389.28856 0 1112300 -389.28875 -389.28875 0.75511177 3.4410698 -3.1557242 1.9799898 -389.28875 0 1112400 -389.28876 -389.28876 -0.0081144327 0.086966197 -0.097206413 -0.014103082 -389.28876 0 1112500 -389.28876 -389.28876 0.0067004343 0.0067883062 0.0077214154 0.0055915814 -389.28876 0 1112600 -389.28876 -389.28876 -9.4639727e-05 -0.0049254285 0.00095956415 0.0036819452 -389.28876 0 1112610 -389.28876 -389.28876 2.4798296e-06 0.0030781826 -0.00059246015 -0.0024782829 -389.28876 0 Loop time of 0.261822 on 1 procs for 353 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288562456 -389.28876166 -389.28876166 Force two-norm initial, final = 0.214554 5.05145e-06 Force max component initial, final = 0.21088 3.65452e-06 Final line search alpha, max atom move = 1 3.65452e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20771 | 0.20771 | 0.20771 | 0.0 | 79.33 Neigh | 0.016697 | 0.016697 | 0.016697 | 0.0 | 6.38 Comm | 0.0094087 | 0.0094087 | 0.0094087 | 0.0 | 3.59 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.14 Other | | 0.02756 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 1112610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112610 -389.30351 -389.30351 93.599811 48.655901 38.590836 193.5527 -389.30351 0 1112700 -389.30373 -389.30373 1.130711 1.2512582 -0.37210193 2.5129768 -389.30373 0 1112800 -389.30373 -389.30373 1.0017721 1.4414746 0.39791886 1.1659227 -389.30373 0 1112900 -389.30373 -389.30373 0.83438109 0.62431436 1.7021456 0.17668326 -389.30373 0 1113000 -389.30373 -389.30373 -0.31229959 -0.34065136 -0.23872444 -0.35752296 -389.30373 0 1113100 -389.30373 -389.30373 -0.25459949 -0.22663382 0.091960109 -0.62912476 -389.30373 0 1113200 -389.30373 -389.30373 -0.13823594 0.14363776 -0.2506754 -0.30767018 -389.30373 0 1113300 -389.30373 -389.30373 -0.036036114 -0.1028683 0.020518481 -0.025758526 -389.30373 0 1113400 -389.30373 -389.30373 7.9956087e-06 4.5822892e-05 6.2043573e-05 -8.3879639e-05 -389.30373 0 1113500 -389.30373 -389.30373 2.7607034e-06 2.3873747e-06 2.9193183e-06 2.9754173e-06 -389.30373 0 1113600 -389.30373 -389.30373 -1.677298e-08 -1.3140723e-08 -7.8026746e-09 -2.9375543e-08 -389.30373 0 1113700 -389.30373 -389.30373 2.0214756e-09 1.7505907e-09 1.5657806e-09 2.7480554e-09 -389.30373 0 1113736 -389.30373 -389.30373 3.3161736e-09 3.7949647e-09 3.8183677e-09 2.3351885e-09 -389.30373 0 Loop time of 0.749544 on 1 procs for 1126 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303505721 -389.30373356 -389.30373356 Force two-norm initial, final = 0.243074 7.07192e-12 Force max component initial, final = 0.229775 4.53392e-12 Final line search alpha, max atom move = 1 4.53392e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62984 | 0.62984 | 0.62984 | 0.0 | 84.03 Neigh | 0.01073 | 0.01073 | 0.01073 | 0.0 | 1.43 Comm | 0.025156 | 0.025156 | 0.025156 | 0.0 | 3.36 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.15 Other | | 0.0825 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113736 -389.32449 -389.32449 128.80018 132.5731 50.735692 203.09176 -389.32449 0 1113800 -389.32474 -389.32474 -40.137161 -35.114314 -43.943029 -41.35414 -389.32474 0 1113900 -389.32475 -389.32475 0.022787541 -0.17410996 1.1043472 -0.86187464 -389.32475 0 1114000 -389.32475 -389.32475 -0.0015140066 -0.0090187013 -0.0013337843 0.0058104659 -389.32475 0 1114100 -389.32475 -389.32475 -0.0012405728 0.00045467678 -0.0033768454 -0.00079954971 -389.32475 0 1114199 -389.32475 -389.32475 3.0837594e-05 4.3011083e-05 1.7526546e-05 3.1975152e-05 -389.32475 0 Loop time of 0.316625 on 1 procs for 463 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324490737 -389.324746229 -389.324746229 Force two-norm initial, final = 0.2954 6.76241e-08 Force max component initial, final = 0.241135 5.10742e-08 Final line search alpha, max atom move = 1 5.10742e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25903 | 0.25903 | 0.25903 | 0.0 | 81.81 Neigh | 0.011995 | 0.011995 | 0.011995 | 0.0 | 3.79 Comm | 0.01088 | 0.01088 | 0.01088 | 0.0 | 3.44 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.15 Other | | 0.03416 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 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 : 1114199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114199 -389.34869 -389.34869 93.99819 127.42258 25.92837 128.64362 -389.34869 0 1114200 -389.3487 -389.3487 -19.306385 2.4258242 -65.951996 5.6070162 -389.3487 0 1114300 -389.3488 -389.3488 0.16675686 -0.24806897 0.051366976 0.69697257 -389.3488 0 1114400 -389.3488 -389.3488 -0.13352671 0.081624497 -0.030601641 -0.451603 -389.3488 0 1114500 -389.3488 -389.3488 0.039252793 0.0049604273 0.016238561 0.096559392 -389.3488 0 1114600 -389.3488 -389.3488 0.015858438 0.061447177 -0.02852026 0.014648399 -389.3488 0 1114700 -389.3488 -389.3488 1.0564903e-05 -4.1987969e-05 -6.3876445e-05 0.00013755912 -389.3488 0 1114800 -389.3488 -389.3488 7.639081e-08 3.133969e-07 -5.4261307e-07 4.583886e-07 -389.3488 0 1114900 -389.3488 -389.3488 1.4972684e-09 2.3195023e-09 1.6844921e-09 4.8781077e-10 -389.3488 0 1114972 -389.3488 -389.3488 -1.0962549e-09 -1.2855852e-09 -6.422354e-10 -1.3609441e-09 -389.3488 0 Loop time of 0.493371 on 1 procs for 773 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348685452 -389.348801076 -389.348801076 Force two-norm initial, final = 0.218451 3.00201e-12 Force max component initial, final = 0.152773 1.61624e-12 Final line search alpha, max atom move = 1 1.61624e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41388 | 0.41388 | 0.41388 | 0.0 | 83.89 Neigh | 0.0084383 | 0.0084383 | 0.0084383 | 0.0 | 1.71 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 3.38 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.14 Other | | 0.05355 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1114972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114972 -389.37056 -389.37056 42.459791 67.106392 8.0435739 52.229407 -389.37056 0 1115000 -389.3706 -389.3706 1.0806602 1.3770675 0.44345753 1.4214555 -389.3706 0 1115100 -389.3706 -389.3706 -0.18300405 -0.27118079 -0.16734835 -0.11048301 -389.3706 0 1115162 -389.3706 -389.3706 -0.020285472 -0.053158924 0.012120039 -0.019817532 -389.3706 0 Loop time of 0.1158 on 1 procs for 190 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370555128 -389.370602826 -389.370602826 Force two-norm initial, final = 0.104249 0.000111603 Force max component initial, final = 0.0797047 6.31391e-05 Final line search alpha, max atom move = 1 6.31391e-05 Iterations, force evaluations = 190 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0971 | 0.0971 | 0.0971 | 0.0 | 83.85 Neigh | 0.0024381 | 0.0024381 | 0.0024381 | 0.0 | 2.11 Comm | 0.003912 | 0.003912 | 0.003912 | 0.0 | 3.38 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.03 Modify | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.15 Other | | 0.01214 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115162 -389.38445 -389.38445 -15.25793 -14.401292 0.053632651 -31.426131 -389.38445 0 1115200 -389.3845 -389.3845 3.8119439 6.3072212 4.4986518 0.62995851 -389.3845 0 1115300 -389.3845 -389.3845 -0.0052138414 -0.0099792536 -0.0015049272 -0.0041573435 -389.3845 0 1115400 -389.3845 -389.3845 1.3291957e-05 0.00019290708 0.00013881275 -0.00029184396 -389.3845 0 1115500 -389.3845 -389.3845 2.9760027e-07 3.5723956e-07 2.4147736e-07 2.940839e-07 -389.3845 0 1115600 -389.3845 -389.3845 3.5449901e-08 3.2588726e-08 2.0275893e-08 5.3485084e-08 -389.3845 0 1115700 -389.3845 -389.3845 4.1440088e-08 4.3751842e-08 2.2032327e-08 5.8536096e-08 -389.3845 0 1115717 -389.3845 -389.3845 -1.2988444e-08 -1.1192296e-08 -1.2505398e-08 -1.5267638e-08 -389.3845 0 Loop time of 0.36197 on 1 procs for 555 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384453821 -389.384503668 -389.384503668 Force two-norm initial, final = 0.0465591 3.00355e-11 Force max component initial, final = 0.0373283 1.81354e-11 Final line search alpha, max atom move = 1 1.81354e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3041 | 0.3041 | 0.3041 | 0.0 | 84.01 Neigh | 0.0041718 | 0.0041718 | 0.0041718 | 0.0 | 1.15 Comm | 0.01245 | 0.01245 | 0.01245 | 0.0 | 3.44 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.15 Other | | 0.04059 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1115717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115717 -389.38575 -389.38575 -67.608081 -86.148886 -1.9031446 -114.77221 -389.38575 0 1115800 -389.38588 -389.38588 5.5308188 0.43538174 4.9741767 11.182898 -389.38588 0 1115900 -389.38589 -389.38589 1.9106457 0.97210391 0.51551945 4.2443139 -389.38589 0 1116000 -389.38589 -389.38589 1.4911473 2.478433 -0.43524867 2.4302576 -389.38589 0 1116100 -389.38589 -389.38589 -0.5707185 -2.3314637 0.97332136 -0.35401316 -389.38589 0 1116200 -389.38589 -389.38589 -0.10084402 0.010837852 -0.12838483 -0.18498508 -389.38589 0 1116300 -389.38589 -389.38589 -0.09552935 -0.098518684 -0.075989948 -0.11207942 -389.38589 0 1116400 -389.38589 -389.38589 -0.017483386 -0.027743423 -0.01825015 -0.0064565858 -389.38589 0 1116500 -389.38589 -389.38589 -0.0022476254 -0.0021738164 -0.002383541 -0.0021855187 -389.38589 0 1116600 -389.38589 -389.38589 -2.9851741e-06 1.099386e-05 -3.2079115e-05 1.2129733e-05 -389.38589 0 1116700 -389.38589 -389.38589 -2.17812e-07 -7.4478772e-08 -7.3986637e-07 1.6090914e-07 -389.38589 0 1116797 -389.38589 -389.38589 4.5302806e-09 5.3999394e-09 6.6020226e-09 1.5888798e-09 -389.38589 0 Loop time of 0.749184 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385747945 -389.385892671 -389.385892671 Force two-norm initial, final = 0.172059 1.69811e-11 Force max component initial, final = 0.136323 7.84011e-12 Final line search alpha, max atom move = 1 7.84011e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62248 | 0.62248 | 0.62248 | 0.0 | 83.09 Neigh | 0.015029 | 0.015029 | 0.015029 | 0.0 | 2.01 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 3.47 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.15 Other | | 0.0844 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116797 -389.37087 -389.37087 -92.211581 -111.35491 -7.9204086 -157.35942 -389.37087 0 1116800 -389.37089 -389.37089 15.45262 18.353371 4.6257315 23.378758 -389.37089 0 1116900 -389.37104 -389.37104 2.5849909 -2.6965804 6.3196627 4.1318905 -389.37104 0 1117000 -389.37105 -389.37105 -0.18546979 0.017980633 1.118897 -1.693287 -389.37105 0 1117100 -389.37105 -389.37105 -0.01611841 0.84267396 -0.78161033 -0.10941886 -389.37105 0 1117200 -389.37105 -389.37105 0.056321473 0.015685344 0.018974232 0.13430484 -389.37105 0 1117300 -389.37105 -389.37105 0.060391016 -0.012954328 -0.008359855 0.20248723 -389.37105 0 1117400 -389.37105 -389.37105 0.049568249 0.071226136 0.028220401 0.049258208 -389.37105 0 1117500 -389.37105 -389.37105 7.9067565e-05 0.0061994392 -0.0014807584 -0.0044814781 -389.37105 0 1117600 -389.37105 -389.37105 3.0458565e-06 2.9445894e-06 3.1040247e-06 3.0889554e-06 -389.37105 0 1117700 -389.37105 -389.37105 2.9154218e-08 2.4766165e-08 9.3272844e-09 5.3369205e-08 -389.37105 0 1117782 -389.37105 -389.37105 1.1945842e-08 1.7118805e-08 1.5704616e-08 3.0141044e-09 -389.37105 0 Loop time of 0.712227 on 1 procs for 985 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370865794 -389.371050278 -389.371050278 Force two-norm initial, final = 0.229941 2.78423e-11 Force max component initial, final = 0.186883 2.03284e-11 Final line search alpha, max atom move = 1 2.03284e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57941 | 0.57941 | 0.57941 | 0.0 | 81.35 Neigh | 0.033184 | 0.033184 | 0.033184 | 0.0 | 4.66 Comm | 0.024353 | 0.024353 | 0.024353 | 0.0 | 3.42 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.13 Other | | 0.07419 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 87 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117782 -389.33449 -389.33449 -21.23839 -83.811553 3.3155525 16.78083 -389.33449 0 1117800 -389.3348 -389.3348 1.1712987 1.0215634 1.2116202 1.2807124 -389.3348 0 1117900 -389.3348 -389.3348 0.12120166 0.1509604 0.12964265 0.083001923 -389.3348 0 1118000 -389.3348 -389.3348 0.00044585257 0.0006795507 -0.00086516478 0.0015231718 -389.3348 0 1118100 -389.3348 -389.3348 5.8815606e-06 3.6457261e-06 4.5701649e-06 9.4287908e-06 -389.3348 0 1118200 -389.3348 -389.3348 4.087745e-09 -9.4533865e-08 1.0325338e-07 3.5437206e-09 -389.3348 0 1118300 -389.3348 -389.3348 -7.6867135e-09 -1.5145714e-08 -1.5009862e-08 7.0954355e-09 -389.3348 0 1118373 -389.3348 -389.3348 3.8398137e-09 -6.247069e-09 6.7743793e-09 1.0992131e-08 -389.3348 0 Loop time of 0.395731 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334487349 -389.334798238 -389.334798238 Force two-norm initial, final = 0.122507 1.82607e-11 Force max component initial, final = 0.09952 1.30515e-11 Final line search alpha, max atom move = 1 1.30515e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33544 | 0.33544 | 0.33544 | 0.0 | 84.76 Neigh | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.41 Comm | 0.013273 | 0.013273 | 0.013273 | 0.0 | 3.35 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.15 Other | | 0.04471 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118373 -389.2709 -389.2709 42.019209 -77.315557 23.127848 180.24534 -389.2709 0 1118400 -389.27228 -389.27228 7.648179 41.225778 -10.361658 -7.9195832 -389.27228 0 1118500 -389.27231 -389.27231 -0.91773648 -0.81589194 -0.08177761 -1.8555399 -389.27231 0 1118600 -389.27231 -389.27231 -0.10124426 -0.12272199 -0.072027096 -0.10898368 -389.27231 0 1118700 -389.27231 -389.27231 -1.3424874e-05 -2.2104749e-05 -2.596544e-05 7.7955677e-06 -389.27231 0 1118800 -389.27231 -389.27231 1.393654e-07 2.709629e-07 4.2615033e-07 -2.7901704e-07 -389.27231 0 1118900 -389.27231 -389.27231 -8.9402555e-09 1.1255651e-08 -2.9865348e-08 -8.2110698e-09 -389.27231 0 1118911 -389.27231 -389.27231 8.0278034e-09 2.6018611e-09 1.174995e-08 9.7315987e-09 -389.27231 0 Loop time of 0.316145 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27089626 -389.272309677 -389.272309677 Force two-norm initial, final = 0.274424 2.31404e-11 Force max component initial, final = 0.214024 1.39514e-11 Final line search alpha, max atom move = 1 1.39514e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26318 | 0.26318 | 0.26318 | 0.0 | 83.25 Neigh | 0.008724 | 0.008724 | 0.008724 | 0.0 | 2.76 Comm | 0.010832 | 0.010832 | 0.010832 | 0.0 | 3.43 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.15 Other | | 0.03283 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14665 ave 14665 max 14665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14665 Ave neighs/atom = 126.422 Neighbor list builds = 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 : 1118911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118911 -389.18213 -389.18213 167.90614 41.337223 50.78291 411.59829 -389.18213 0 1119000 -389.18575 -389.18575 8.1856786 3.8896691 13.137817 7.52955 -389.18575 0 1119100 -389.18576 -389.18576 -1.5867719 -1.3474444 0.39828093 -3.8111523 -389.18576 0 1119200 -389.18576 -389.18576 -0.31250658 -0.7185769 -0.43429576 0.21535293 -389.18576 0 1119300 -389.18576 -389.18576 0.01780153 0.0004789021 -0.11772938 0.17065507 -389.18576 0 1119400 -389.18576 -389.18576 0.003367604 0.0029957667 0.0032878762 0.0038191691 -389.18576 0 1119424 -389.18576 -389.18576 0.0051200318 0.0058076349 0.0059395428 0.0036129179 -389.18576 0 Loop time of 0.295191 on 1 procs for 513 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182130451 -389.185761345 -389.185761345 Force two-norm initial, final = 0.542382 1.07799e-05 Force max component initial, final = 0.488768 7.05424e-06 Final line search alpha, max atom move = 1 7.05424e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24507 | 0.24507 | 0.24507 | 0.0 | 83.02 Neigh | 0.0099261 | 0.0099261 | 0.0099261 | 0.0 | 3.36 Comm | 0.010062 | 0.010062 | 0.010062 | 0.0 | 3.41 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.13 Other | | 0.02966 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1119424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119424 -389.07666 -389.07666 281.28162 161.13818 78.733485 603.9732 -389.07666 0 1119500 -389.08283 -389.08283 -11.503409 -6.7181062 -18.021632 -9.7704896 -389.08283 0 1119600 -389.08286 -389.08286 0.0052915155 -0.31399148 -0.081963804 0.41182983 -389.08286 0 1119700 -389.08286 -389.08286 -0.061839658 -0.092420915 0.013378288 -0.10647635 -389.08286 0 1119800 -389.08286 -389.08286 -0.010194492 -0.01315487 -0.0089716244 -0.0084569811 -389.08286 0 1119900 -389.08286 -389.08286 -0.00080579214 -0.0018881687 2.2050405e-05 -0.00055125808 -389.08286 0 1119914 -389.08286 -389.08286 -8.1801219e-05 -2.7206542e-05 -0.00012767081 -9.0526306e-05 -389.08286 0 Loop time of 0.285544 on 1 procs for 490 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076657054 -389.082864401 -389.082864401 Force two-norm initial, final = 0.800295 3.33815e-07 Force max component initial, final = 0.717397 1.51699e-07 Final line search alpha, max atom move = 1 1.51699e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22838 | 0.22838 | 0.22838 | 0.0 | 79.98 Neigh | 0.018409 | 0.018409 | 0.018409 | 0.0 | 6.45 Comm | 0.010116 | 0.010116 | 0.010116 | 0.0 | 3.54 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.04 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.14 Other | | 0.02811 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119914 -388.96443 -388.96443 385.91059 280.31149 121.86003 755.56025 -388.96443 0 1120000 -388.97317 -388.97317 -8.5282908 -4.7452299 -16.466327 -4.3733157 -388.97317 0 1120100 -388.97319 -388.97319 2.0247003 1.0398332 3.325845 1.7084227 -388.97319 0 1120200 -388.9732 -388.9732 0.69766263 1.3704493 -0.090526401 0.81306498 -388.9732 0 1120300 -388.9732 -388.9732 -0.03208296 -0.30196164 0.63587509 -0.43016233 -388.9732 0 1120400 -388.9732 -388.9732 -0.0014184003 -0.0011611029 -0.0014444585 -0.0016496396 -388.9732 0 1120500 -388.9732 -388.9732 -3.1631e-05 -0.00037849788 -0.00021251759 0.00049612247 -388.9732 0 1120600 -388.9732 -388.9732 1.6078171e-06 1.7210108e-06 1.3528009e-06 1.7496396e-06 -388.9732 0 1120700 -388.9732 -388.9732 -1.6496568e-09 8.9470016e-10 6.2697623e-11 -5.9063682e-09 -388.9732 0 1120731 -388.9732 -388.9732 -3.6285773e-10 5.7653773e-10 -2.324819e-09 6.5970808e-10 -388.9732 0 Loop time of 0.473288 on 1 procs for 817 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964431706 -388.973196497 -388.973196497 Force two-norm initial, final = 1.0223 3.70008e-12 Force max component initial, final = 0.897848 2.76408e-12 Final line search alpha, max atom move = 1 2.76408e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38504 | 0.38504 | 0.38504 | 0.0 | 81.35 Neigh | 0.023621 | 0.023621 | 0.023621 | 0.0 | 4.99 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 3.50 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.14 Other | | 0.04731 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120731 -388.85418 -388.85418 421.53025 306.1717 142.06636 816.3527 -388.85418 0 1120800 -388.864 -388.864 -12.726234 -3.1903162 -18.239526 -16.748859 -388.864 0 1120900 -388.86425 -388.86425 -0.17371338 -0.23165552 -0.19083757 -0.098647035 -388.86425 0 1121000 -388.86425 -388.86425 -0.67517794 -1.0357783 -1.0521356 0.062380025 -388.86425 0 1121100 -388.86425 -388.86425 -0.016113659 -0.067482398 -0.014115031 0.033256452 -388.86425 0 1121200 -388.86425 -388.86425 0.021653982 0.079158161 -0.0046689005 -0.0095273137 -388.86425 0 1121300 -388.86425 -388.86425 0.080064129 0.11250289 -0.025537904 0.1532274 -388.86425 0 1121400 -388.86425 -388.86425 0.019810263 0.016535456 0.018032062 0.02486327 -388.86425 0 1121500 -388.86425 -388.86425 4.0905082e-06 2.6540318e-05 -2.3474949e-05 9.2061558e-06 -388.86425 0 1121600 -388.86425 -388.86425 1.5161491e-06 1.5740797e-06 1.5775588e-06 1.3968087e-06 -388.86425 0 1121700 -388.86425 -388.86425 -5.0266771e-09 -9.7934807e-09 -9.622258e-10 -4.3243247e-09 -388.86425 0 1121740 -388.86425 -388.86425 3.5936575e-09 1.3543937e-08 1.0491007e-08 -1.3253971e-08 -388.86425 0 Loop time of 0.645797 on 1 procs for 1009 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.854181499 -388.864250509 -388.864250509 Force two-norm initial, final = 1.10322 2.75763e-11 Force max component initial, final = 0.970695 1.61173e-11 Final line search alpha, max atom move = 1 1.61173e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52372 | 0.52372 | 0.52372 | 0.0 | 81.10 Neigh | 0.028457 | 0.028457 | 0.028457 | 0.0 | 4.41 Comm | 0.023011 | 0.023011 | 0.023011 | 0.0 | 3.56 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.14 Other | | 0.06949 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121740 -388.75133 -388.75133 432.80751 325.53969 155.07451 817.80834 -388.75133 0 1121800 -388.76184 -388.76184 1.0784201 2.2295128 1.7607207 -0.75497332 -388.76184 0 1121900 -388.76201 -388.76201 -6.5870272 -6.1081839 -9.4184109 -4.2344869 -388.76201 0 1122000 -388.76202 -388.76202 -3.1490918 0.61337819 -6.4365492 -3.6241045 -388.76202 0 1122100 -388.76202 -388.76202 -0.59816446 2.2735223 -0.9460572 -3.1219584 -388.76202 0 1122200 -388.76202 -388.76202 -0.035242681 0.047221977 -0.24137144 0.08842142 -388.76202 0 1122300 -388.76202 -388.76202 -0.00011465044 -0.00030155989 0.00024976696 -0.0002921584 -388.76202 0 1122400 -388.76202 -388.76202 -2.12471e-06 -2.8506522e-06 1.3985475e-06 -4.9220253e-06 -388.76202 0 1122485 -388.76202 -388.76202 4.9829353e-08 -6.6527034e-08 1.86623e-07 2.9392098e-08 -388.76202 0 Loop time of 0.495799 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.75133413 -388.762021576 -388.762021576 Force two-norm initial, final = 1.11362 3.60009e-10 Force max component initial, final = 0.973128 2.22231e-10 Final line search alpha, max atom move = 1 2.22231e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39197 | 0.39197 | 0.39197 | 0.0 | 79.06 Neigh | 0.033082 | 0.033082 | 0.033082 | 0.0 | 6.67 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 3.64 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.14 Other | | 0.05187 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122485 -388.66236 -388.66236 432.46434 334.87718 164.2674 798.24842 -388.66236 0 1122500 -388.67165 -388.67165 -40.456591 -132.57818 27.241659 -16.033254 -388.67165 0 1122600 -388.67393 -388.67393 -1.699142 -3.3604467 1.5314082 -3.2683877 -388.67393 0 1122700 -388.67394 -388.67394 -1.5688351 -3.8299742 -1.4726219 0.59609088 -388.67394 0 1122800 -388.67394 -388.67394 -0.77423927 -0.57258387 -1.5815307 -0.16860325 -388.67394 0 1122900 -388.67394 -388.67394 1.2718804 2.1567222 1.5799437 0.078975345 -388.67394 0 1123000 -388.67394 -388.67394 0.62800175 0.94330697 0.19855318 0.74214511 -388.67394 0 1123100 -388.67394 -388.67394 0.22767033 0.18817011 -0.21663287 0.71147375 -388.67394 0 1123200 -388.67394 -388.67394 -0.4347563 -0.37633742 -0.40564914 -0.52228233 -388.67394 0 1123300 -388.67394 -388.67394 -0.0025168353 -0.0060188366 0.0054206463 -0.0069523157 -388.67394 0 1123400 -388.67394 -388.67394 -0.00011690651 -0.0010069916 0.00025820033 0.00039807176 -388.67394 0 1123500 -388.67394 -388.67394 1.53211e-06 1.5154068e-06 1.5816133e-06 1.49931e-06 -388.67394 0 1123542 -388.67394 -388.67394 -2.3111447e-09 -5.1251561e-08 9.3259049e-08 -4.8940922e-08 -388.67394 0 Loop time of 0.603593 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.662361386 -388.673939458 -388.673939458 Force two-norm initial, final = 1.0942 2.9232e-10 Force max component initial, final = 0.950611 1.11164e-10 Final line search alpha, max atom move = 0.5 5.55819e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49737 | 0.49737 | 0.49737 | 0.0 | 82.40 Neigh | 0.020789 | 0.020789 | 0.020789 | 0.0 | 3.44 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 3.50 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.14 Other | | 0.06325 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123542 -388.69153 -388.69153 -86.466649 -0.81911537 -82.672205 -175.90863 -388.69153 0 1123600 -388.69214 -388.69214 -1.105919 1.2032827 -1.9560402 -2.5649996 -388.69214 0 1123700 -388.69216 -388.69216 1.9102097 0.014851853 1.1035102 4.6122671 -388.69216 0 1123800 -388.69216 -388.69216 2.3134723 5.3006932 1.1218316 0.51789219 -388.69216 0 1123900 -388.69216 -388.69216 -1.2178339 -1.3794102 -1.4173593 -0.85673215 -388.69216 0 1124000 -388.69216 -388.69216 -0.060157244 -0.019046869 -0.20211411 0.04068925 -388.69216 0 1124100 -388.69216 -388.69216 5.7272222e-06 0.00013279389 0.00046516446 -0.00058077668 -388.69216 0 1124200 -388.69216 -388.69216 0.0001287045 -0.0006541901 -0.0010742173 0.0021145209 -388.69216 0 1124300 -388.69216 -388.69216 1.7052057e-08 -2.822849e-08 2.6597514e-08 5.2787145e-08 -388.69216 0 1124400 -388.69216 -388.69216 2.2042981e-08 5.6423083e-08 1.2460201e-08 -2.7543415e-09 -388.69216 0 1124500 -388.69216 -388.69216 -4.3768203e-08 -3.0209551e-08 -6.340117e-08 -3.7693887e-08 -388.69216 0 1124600 -388.69216 -388.69216 -3.9618375e-10 -1.1698666e-09 -1.1062782e-09 1.0875936e-09 -388.69216 0 1124601 -388.69216 -388.69216 -4.0732477e-10 8.4286188e-11 -1.0503931e-11 -1.2957566e-09 -388.69216 0 Loop time of 0.589523 on 1 procs for 1059 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.691534562 -388.692161726 -388.692161726 Force two-norm initial, final = 0.238971 2.138e-12 Force max component initial, final = 0.209681 1.5446e-12 Final line search alpha, max atom move = 1 1.5446e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49433 | 0.49433 | 0.49433 | 0.0 | 83.85 Neigh | 0.011427 | 0.011427 | 0.011427 | 0.0 | 1.94 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 3.42 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.14 Other | | 0.06261 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124601 -388.61038 -388.61038 404.45392 339.50688 153.05606 720.79882 -388.61038 0 1124700 -388.62161 -388.62161 19.96193 18.778584 -14.268393 55.375599 -388.62161 0 1124800 -388.62166 -388.62166 -1.4539478 -0.97880061 -2.7321658 -0.65087706 -388.62166 0 1124900 -388.62167 -388.62167 -1.7984031 -1.6739841 -0.86526543 -2.8559599 -388.62167 0 1125000 -388.62168 -388.62168 -0.022219516 0.17635185 -0.28640286 0.043392464 -388.62168 0 1125100 -388.62168 -388.62168 -0.00034960668 -0.0023814722 -0.0085524438 0.009885096 -388.62168 0 1125169 -388.62168 -388.62168 0.00068455775 -0.0017726184 0.0024463508 0.0013799408 -388.62168 0 Loop time of 0.355052 on 1 procs for 568 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610383538 -388.621677378 -388.621677378 Force two-norm initial, final = 1.00439 3.96847e-06 Force max component initial, final = 0.858992 2.91883e-06 Final line search alpha, max atom move = 1 2.91883e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27792 | 0.27792 | 0.27792 | 0.0 | 78.28 Neigh | 0.029383 | 0.029383 | 0.029383 | 0.0 | 8.28 Comm | 0.012708 | 0.012708 | 0.012708 | 0.0 | 3.58 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.13 Other | | 0.0345 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125169 -388.56405 -388.56405 375.64789 382.72422 122.79114 621.42831 -388.56405 0 1125200 -388.57487 -388.57487 20.566498 39.144826 38.339895 -15.785228 -388.57487 0 1125300 -388.58078 -388.58078 17.050115 9.6351256 40.237972 1.2772467 -388.58078 0 1125400 -388.58087 -388.58087 -9.0115578 -13.670236 -6.8167545 -6.5476833 -388.58087 0 1125500 -388.58087 -388.58087 -2.6582326 -4.1690063 -0.059305596 -3.746386 -388.58087 0 1125600 -388.58088 -388.58088 -2.0297093 -3.1716559 -1.3911772 -1.5262948 -388.58088 0 1125700 -388.58088 -388.58088 -0.17397572 -0.1462801 -0.28840903 -0.087238034 -388.58088 0 1125800 -388.58088 -388.58088 -0.020382734 -0.019047499 -0.028035814 -0.014064888 -388.58088 0 1125900 -388.58088 -388.58088 -0.00020641922 -0.00015467977 -0.00052414308 5.9565188e-05 -388.58088 0 1126000 -388.58088 -388.58088 0.0001599367 0.0001696591 0.00015720646 0.00015294453 -388.58088 0 1126041 -388.58088 -388.58088 4.3712216e-07 5.7066607e-07 1.568743e-07 5.8382612e-07 -388.58088 0 Loop time of 0.55164 on 1 procs for 872 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 = -388.564047885 -388.580875281 -388.580875281 Force two-norm initial, final = 0.912089 4.45844e-09 Force max component initial, final = 0.741359 1.01541e-09 Final line search alpha, max atom move = 1 1.01541e-09 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42764 | 0.42764 | 0.42764 | 0.0 | 77.52 Neigh | 0.048484 | 0.048484 | 0.048484 | 0.0 | 8.79 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 3.69 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.13 Other | | 0.05431 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 158 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126041 -388.56173 -388.56173 372.16548 428.78958 113.87818 573.82869 -388.56173 0 1126100 -388.57331 -388.57331 -108.82014 -137.62275 -151.40731 -37.430353 -388.57331 0 1126200 -388.57537 -388.57537 10.113827 26.251751 2.9047412 1.1849874 -388.57537 0 1126300 -388.57553 -388.57553 6.3756152 4.5363234 13.113859 1.4766635 -388.57553 0 1126400 -388.57563 -388.57563 -19.10066 -13.900494 -4.382969 -39.018518 -388.57563 0 1126500 -388.57568 -388.57568 -0.20114133 0.015148075 -0.38062632 -0.23794574 -388.57568 0 1126600 -388.57569 -388.57569 -0.48638377 -0.11137978 -0.11147131 -1.2363002 -388.57569 0 1126700 -388.57569 -388.57569 -0.10414406 -0.29209154 -0.13138583 0.1110452 -388.57569 0 1126800 -388.57569 -388.57569 -0.0021573441 -0.0046525647 -0.0019035426 8.4074939e-05 -388.57569 0 1126900 -388.57569 -388.57569 -4.0943616e-05 -0.0001678286 0.00031185856 -0.0002668608 -388.57569 0 1127000 -388.57569 -388.57569 1.3725882e-06 1.4830714e-06 1.7832292e-06 8.5146394e-07 -388.57569 0 1127100 -388.57569 -388.57569 2.5654026e-08 2.8374819e-08 2.8416508e-08 2.017075e-08 -388.57569 0 1127200 -388.57569 -388.57569 -1.5508641e-09 -4.9936189e-09 -4.553938e-10 7.9642046e-10 -388.57569 0 1127204 -388.57569 -388.57569 4.4243264e-09 5.0104141e-09 4.0141511e-09 4.2484142e-09 -388.57569 0 Loop time of 0.816969 on 1 procs for 1163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.561730308 -388.575685779 -388.575685779 Force two-norm initial, final = 0.885313 1.0112e-11 Force max component initial, final = 0.68586 5.99752e-12 Final line search alpha, max atom move = 1 5.99752e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61549 | 0.61549 | 0.61549 | 0.0 | 75.34 Neigh | 0.088473 | 0.088473 | 0.088473 | 0.0 | 10.83 Comm | 0.030818 | 0.030818 | 0.030818 | 0.0 | 3.77 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.03 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.14 Other | | 0.08081 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 269 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127204 -388.58174 -388.58174 302.90594 353.57025 106.02642 449.12115 -388.58174 0 1127300 -388.58742 -388.58742 56.376879 31.370629 112.59316 25.16685 -388.58742 0 1127400 -388.58756 -388.58756 6.3485523 -0.68610425 9.8918872 9.8398738 -388.58756 0 1127500 -388.58759 -388.58759 5.1067726 9.4467854 9.4223649 -3.5488326 -388.58759 0 1127600 -388.58763 -388.58763 5.3661504 6.5253391 4.237586 5.3355259 -388.58763 0 1127700 -388.58764 -388.58764 1.9099181 2.2626729 2.0056497 1.4614317 -388.58764 0 1127800 -388.58764 -388.58764 1.0345948 0.43713106 -0.085543031 2.7521965 -388.58764 0 1127900 -388.58764 -388.58764 0.36787336 0.2205698 0.075838521 0.80721176 -388.58764 0 1128000 -388.58764 -388.58764 -0.18204961 -0.15044093 -0.22675997 -0.16894792 -388.58764 0 1128100 -388.58764 -388.58764 -0.00030037495 0.00012451022 -3.331857e-05 -0.0009923165 -388.58764 0 1128200 -388.58764 -388.58764 -6.0550634e-05 -6.4070619e-05 -6.1681854e-05 -5.5899429e-05 -388.58764 0 1128300 -388.58764 -388.58764 -8.481594e-07 -1.0900223e-06 -4.3621216e-07 -1.0182438e-06 -388.58764 0 Loop time of 0.694318 on 1 procs for 1096 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.581739952 -388.587640911 -388.587640911 Force two-norm initial, final = 0.707485 1.87744e-09 Force max component initial, final = 0.537734 1.30616e-09 Final line search alpha, max atom move = 1 1.30616e-09 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51334 | 0.51334 | 0.51334 | 0.0 | 73.93 Neigh | 0.088733 | 0.088733 | 0.088733 | 0.0 | 12.78 Comm | 0.026625 | 0.026625 | 0.026625 | 0.0 | 3.83 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.12 Other | | 0.06462 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 281 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128300 -388.59955 -388.59955 187.40464 207.48659 84.396599 270.33072 -388.59955 0 1128400 -388.6012 -388.6012 4.6317008 4.3063705 1.6499881 7.9387439 -388.6012 0 1128500 -388.60122 -388.60122 4.6737645 10.662981 3.7005029 -0.342191 -388.60122 0 1128600 -388.60122 -388.60122 2.0306994 4.4716734 -0.8644115 2.4848363 -388.60122 0 1128700 -388.60123 -388.60123 -2.0542776 -2.657987 1.7443827 -5.2492285 -388.60123 0 1128800 -388.60123 -388.60123 0.0052746431 0.0063921164 0.0050530246 0.0043787884 -388.60123 0 1128900 -388.60123 -388.60123 -1.1535281e-05 -3.8156031e-05 -3.8279487e-05 4.1829676e-05 -388.60123 0 1129000 -388.60123 -388.60123 -3.4322194e-06 -3.4378095e-06 -3.3905831e-06 -3.4682657e-06 -388.60123 0 1129100 -388.60123 -388.60123 3.4591996e-08 9.9057995e-08 2.0612636e-08 -1.5894643e-08 -388.60123 0 1129132 -388.60123 -388.60123 4.1399151e-09 -4.4877362e-09 1.6541866e-08 3.6561524e-10 -388.60123 0 Loop time of 0.489783 on 1 procs for 832 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.599554173 -388.601229353 -388.601229353 Force two-norm initial, final = 0.427122 2.1212e-11 Force max component initial, final = 0.324022 1.98386e-11 Final line search alpha, max atom move = 1 1.98386e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3896 | 0.3896 | 0.3896 | 0.0 | 79.54 Neigh | 0.032655 | 0.032655 | 0.032655 | 0.0 | 6.67 Comm | 0.017743 | 0.017743 | 0.017743 | 0.0 | 3.62 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.14 Other | | 0.04898 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 107 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129132 -388.60736 -388.60736 65.871552 75.806207 40.57897 81.229479 -388.60736 0 1129200 -388.60754 -388.60754 2.5122652 4.9345608 2.0027751 0.59945986 -388.60754 0 1129300 -388.60755 -388.60755 0.56111696 0.41348991 0.38504815 0.88481281 -388.60755 0 1129400 -388.60755 -388.60755 0.74534622 1.3554157 0.044314571 0.83630838 -388.60755 0 1129500 -388.60755 -388.60755 0.025838486 0.17951813 -0.070526793 -0.031475878 -388.60755 0 1129600 -388.60755 -388.60755 0.00015025913 0.0020953457 -0.002037751 0.0003931826 -388.60755 0 1129700 -388.60755 -388.60755 3.8053162e-08 -4.8590477e-07 -8.0945005e-07 1.4095143e-06 -388.60755 0 1129800 -388.60755 -388.60755 -6.8512582e-09 -1.4600495e-08 -1.2883718e-08 6.9304387e-09 -388.60755 0 1129900 -388.60755 -388.60755 -5.9925884e-09 1.0330967e-08 -2.4087396e-08 -4.2213362e-09 -388.60755 0 1129960 -388.60755 -388.60755 1.8719472e-09 -3.0089836e-09 4.7701438e-09 3.8546815e-09 -388.60755 0 Loop time of 0.473651 on 1 procs for 828 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607361065 -388.607545741 -388.607545741 Force two-norm initial, final = 0.144411 8.62172e-12 Force max component initial, final = 0.0974139 5.72156e-12 Final line search alpha, max atom move = 1 5.72156e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38513 | 0.38513 | 0.38513 | 0.0 | 81.31 Neigh | 0.021807 | 0.021807 | 0.021807 | 0.0 | 4.60 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 3.55 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.15 Other | | 0.0491 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129960 -388.60498 -388.60498 -39.319394 -31.601332 -18.35754 -67.999309 -388.60498 0 1130000 -388.60505 -388.60505 -3.0449609 -3.8762495 -2.4580515 -2.8005818 -388.60505 0 1130100 -388.60505 -388.60505 0.79220627 1.1894285 1.2755253 -0.088335031 -388.60505 0 1130200 -388.60505 -388.60505 0.49153595 0.55770571 0.04095353 0.87594862 -388.60505 0 1130300 -388.60505 -388.60505 0.23612217 -0.014003874 0.70364447 0.018725923 -388.60505 0 1130400 -388.60505 -388.60505 -0.012855791 0.063512575 -0.036437599 -0.065642348 -388.60505 0 1130500 -388.60505 -388.60505 -5.9691431e-05 -8.2245543e-05 -6.2024441e-05 -3.480431e-05 -388.60505 0 1130600 -388.60505 -388.60505 -1.1373127e-07 1.1258717e-08 -3.0967869e-07 -4.2773842e-08 -388.60505 0 1130700 -388.60505 -388.60505 -2.2418058e-09 -1.1189833e-09 -2.1913659e-09 -3.4150682e-09 -388.60505 0 1130800 -388.60505 -388.60505 -1.0834637e-08 -8.0441738e-09 -3.1674685e-08 7.2149466e-09 -388.60505 0 1130828 -388.60505 -388.60505 -8.6100443e-09 -1.3358733e-08 -1.9890691e-08 7.4192904e-09 -388.60505 0 Loop time of 0.481577 on 1 procs for 868 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.604982184 -388.605053532 -388.605053532 Force two-norm initial, final = 0.0936063 3.08846e-11 Force max component initial, final = 0.0815624 2.38553e-11 Final line search alpha, max atom move = 1 2.38553e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40895 | 0.40895 | 0.40895 | 0.0 | 84.92 Neigh | 0.0057852 | 0.0057852 | 0.0057852 | 0.0 | 1.20 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 3.32 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.14 Other | | 0.05003 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1130828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130828 -388.59366 -388.59366 -137.39026 -134.24061 -73.073894 -204.85628 -388.59366 0 1130900 -388.5945 -388.5945 10.558949 9.4700593 18.216952 3.9898363 -388.5945 0 1131000 -388.59455 -388.59455 3.1145274 3.4794174 2.143008 3.7211569 -388.59455 0 1131100 -388.59456 -388.59456 1.4933111 0.10137836 2.0188502 2.3597048 -388.59456 0 1131200 -388.59456 -388.59456 0.91748168 1.4855278 0.57634233 0.69057491 -388.59456 0 1131300 -388.59456 -388.59456 0.0021941547 0.014324777 0.0018303298 -0.0095726429 -388.59456 0 1131400 -388.59456 -388.59456 5.8275416e-05 1.0795934e-05 0.00064213985 -0.00047810954 -388.59456 0 1131500 -388.59456 -388.59456 3.3201753e-06 3.5023832e-06 3.3368378e-06 3.1213049e-06 -388.59456 0 1131504 -388.59456 -388.59456 1.3911519e-06 1.3617861e-06 3.6116654e-07 2.4505031e-06 -388.59456 0 Loop time of 0.404652 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.593662372 -388.594556404 -388.594556404 Force two-norm initial, final = 0.310893 8.65902e-09 Force max component initial, final = 0.245689 2.93877e-09 Final line search alpha, max atom move = 1 2.93877e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32892 | 0.32892 | 0.32892 | 0.0 | 81.29 Neigh | 0.020332 | 0.020332 | 0.020332 | 0.0 | 5.02 Comm | 0.014016 | 0.014016 | 0.014016 | 0.0 | 3.46 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.13 Other | | 0.04076 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131504 -388.57797 -388.57797 -240.13436 -284.98764 -95.086311 -340.32913 -388.57797 0 1131600 -388.58101 -388.58101 2.2606855 1.4394442 3.123883 2.2187294 -388.58101 0 1131700 -388.58102 -388.58102 -0.28618301 -0.29379094 -0.27959797 -0.28516011 -388.58102 0 1131800 -388.58102 -388.58102 0.016640343 0.020887046 0.031937381 -0.0029033968 -388.58102 0 1131900 -388.58102 -388.58102 -0.0040936186 -0.014184665 -0.027817602 0.029721412 -388.58102 0 1132000 -388.58102 -388.58102 -1.1526775e-05 8.519858e-07 -9.2307828e-06 -2.6201528e-05 -388.58102 0 1132100 -388.58102 -388.58102 3.1658222e-09 6.111059e-08 6.5505332e-08 -1.1711845e-07 -388.58102 0 1132200 -388.58102 -388.58102 1.2586161e-08 2.0897967e-08 6.3681461e-09 1.049237e-08 -388.58102 0 1132266 -388.58102 -388.58102 -2.629836e-09 -2.6621139e-09 -2.6931445e-09 -2.5342496e-09 -388.58102 0 Loop time of 0.449183 on 1 procs for 762 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.577968495 -388.581019328 -388.581019328 Force two-norm initial, final = 0.551788 1.02706e-11 Force max component initial, final = 0.408002 3.22581e-12 Final line search alpha, max atom move = 1 3.22581e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36772 | 0.36772 | 0.36772 | 0.0 | 81.86 Neigh | 0.018918 | 0.018918 | 0.018918 | 0.0 | 4.21 Comm | 0.01538 | 0.01538 | 0.01538 | 0.0 | 3.42 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.14 Other | | 0.04641 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132266 -388.56798 -388.56798 -323.13891 -382.98499 -113.67319 -472.75856 -388.56798 0 1132300 -388.5743 -388.5743 -62.73865 16.447446 -16.18953 -188.47387 -388.5743 0 1132400 -388.57549 -388.57549 -30.115261 -34.976011 -16.707516 -38.662257 -388.57549 0 1132500 -388.57565 -388.57565 -16.299934 -25.613495 -15.326579 -7.9597261 -388.57565 0 1132600 -388.5758 -388.5758 -11.516941 -6.5099537 -14.692632 -13.348236 -388.5758 0 1132700 -388.57599 -388.57599 2.0090927 0.85440422 1.9615592 3.2113146 -388.57599 0 1132800 -388.576 -388.576 1.7131873 0.32614224 2.1290671 2.6843525 -388.576 0 1132900 -388.576 -388.576 1.3514523 1.7478426 2.3650171 -0.058502797 -388.576 0 1133000 -388.57601 -388.57601 -0.61134564 -1.0173507 -0.89225733 0.075571111 -388.57601 0 1133100 -388.57601 -388.57601 -0.87777512 -1.3685897 -1.00335 -0.26138567 -388.57601 0 1133200 -388.57601 -388.57601 -1.0494904 -1.1314579 -1.8025608 -0.21445261 -388.57601 0 1133300 -388.57601 -388.57601 -0.62717854 -0.27883404 -1.1362341 -0.46646745 -388.57601 0 1133400 -388.57601 -388.57601 -0.26679102 -0.40207803 -0.21733773 -0.18095728 -388.57601 0 1133500 -388.57601 -388.57601 -0.0017254138 -0.0022292947 -0.001775584 -0.0011713625 -388.57601 0 1133513 -388.57601 -388.57601 0.007120928 0.013564802 0.0078714317 -7.3449776e-05 -388.57601 0 Loop time of 0.801725 on 1 procs for 1247 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.567977239 -388.576013509 -388.576013509 Force two-norm initial, final = 0.75317 2.2672e-05 Force max component initial, final = 0.566319 1.62306e-05 Final line search alpha, max atom move = 1 1.62306e-05 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61591 | 0.61591 | 0.61591 | 0.0 | 76.82 Neigh | 0.083546 | 0.083546 | 0.083546 | 0.0 | 10.42 Comm | 0.028615 | 0.028615 | 0.028615 | 0.0 | 3.57 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.03 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.13 Other | | 0.07244 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 275 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133513 -388.58175 -388.58175 -395.8854 -438.37219 -125.59388 -623.69011 -388.58175 0 1133600 -388.59877 -388.59877 62.195019 73.838259 41.392825 71.353974 -388.59877 0 1133700 -388.59927 -388.59927 3.3145878 1.425945 2.9247801 5.5930383 -388.59927 0 1133800 -388.59928 -388.59928 0.80432317 0.30572521 1.1434899 0.96375442 -388.59928 0 1133900 -388.59929 -388.59929 -0.032080974 0.12520409 -0.2318815 0.01043449 -388.59929 0 1134000 -388.5993 -388.5993 1.2319077 0.48580963 0.90296677 2.3069466 -388.5993 0 1134100 -388.5993 -388.5993 2.1906273 2.0110237 2.7782774 1.7825806 -388.5993 0 1134200 -388.5993 -388.5993 0.17745028 0.52550806 0.0041313807 0.0027113878 -388.5993 0 1134300 -388.5993 -388.5993 0.0020730453 -0.0010293868 0.011769039 -0.0045205165 -388.5993 0 1134400 -388.5993 -388.5993 3.2305993e-05 -9.077976e-05 4.4931632e-05 0.00014276611 -388.5993 0 1134500 -388.5993 -388.5993 2.3860985e-07 1.5814488e-07 6.1249175e-07 -5.4807066e-08 -388.5993 0 1134600 -388.5993 -388.5993 3.9383719e-08 3.1053563e-12 7.3240094e-08 4.4907957e-08 -388.5993 0 1134700 -388.5993 -388.5993 4.4969483e-09 -4.2018101e-09 9.9809668e-10 1.6694558e-08 -388.5993 0 1134800 -388.5993 -388.5993 4.3581988e-10 -8.6474495e-09 9.8258995e-09 1.2900961e-10 -388.5993 0 1134900 -388.5993 -388.5993 -2.3823963e-09 -9.414689e-09 5.7779448e-09 -3.5104447e-09 -388.5993 0 1134906 -388.5993 -388.5993 -6.8061762e-09 -8.8524437e-09 -4.2802941e-09 -7.2857907e-09 -388.5993 0 Loop time of 0.817397 on 1 procs for 1393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.581745064 -388.599296847 -388.599296847 Force two-norm initial, final = 0.941492 1.68205e-11 Force max component initial, final = 0.746075 1.05676e-11 Final line search alpha, max atom move = 1 1.05676e-11 Iterations, force evaluations = 1393 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67012 | 0.67012 | 0.67012 | 0.0 | 81.98 Neigh | 0.038034 | 0.038034 | 0.038034 | 0.0 | 4.65 Comm | 0.027739 | 0.027739 | 0.027739 | 0.0 | 3.39 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.13 Other | | 0.08025 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14549 ave 14549 max 14549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14549 Ave neighs/atom = 125.422 Neighbor list builds = 125 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134906 -388.64337 -388.64337 -381.74819 -374.16451 -130.64214 -640.43791 -388.64337 0 1135000 -388.65918 -388.65918 -2.5743188 -19.764522 -0.10604592 12.147611 -388.65918 0 1135100 -388.65942 -388.65942 -4.5323988 -7.5330477 -3.6819154 -2.3822333 -388.65942 0 1135200 -388.65943 -388.65943 -2.7815761 -3.5342943 -1.2662665 -3.5441676 -388.65943 0 1135300 -388.65944 -388.65944 -0.46199093 -0.42122487 -0.55567592 -0.409072 -388.65944 0 1135400 -388.65944 -388.65944 0.359231 1.4194306 -0.48512165 0.14338411 -388.65944 0 1135500 -388.65944 -388.65944 0.051687003 0.0497028 0.066161988 0.039196221 -388.65944 0 1135600 -388.65944 -388.65944 0.096183271 0.13945917 0.076952496 0.072138142 -388.65944 0 1135689 -388.65944 -388.65944 3.6052248e-05 -0.0037655743 0.0034577134 0.00041601762 -388.65944 0 Loop time of 0.493302 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643370126 -388.659443031 -388.659443031 Force two-norm initial, final = 0.9245 6.12899e-06 Force max component initial, final = 0.76454 4.48871e-06 Final line search alpha, max atom move = 1 4.48871e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38739 | 0.38739 | 0.38739 | 0.0 | 78.53 Neigh | 0.040274 | 0.040274 | 0.040274 | 0.0 | 8.16 Comm | 0.01751 | 0.01751 | 0.01751 | 0.0 | 3.55 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.13 Other | | 0.04738 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 125 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135689 -388.73068 -388.73068 -394.73563 -317.07679 -158.58588 -708.54421 -388.73068 0 1135700 -388.73759 -388.73759 -160.11994 -134.7346 -154.75057 -190.87465 -388.73759 0 1135800 -388.74182 -388.74182 23.852095 -7.4982951 30.998188 48.056394 -388.74182 0 1135900 -388.74197 -388.74197 2.3563583 0.28760298 7.0921672 -0.31069523 -388.74197 0 1136000 -388.74199 -388.74199 5.0888033 -0.20334103 10.879151 4.5905997 -388.74199 0 1136100 -388.74202 -388.74202 -0.91478033 -0.37306482 -0.66015791 -1.7111183 -388.74202 0 1136200 -388.74202 -388.74202 -0.22143778 0.38652219 -0.27821501 -0.77262052 -388.74202 0 1136300 -388.74202 -388.74202 -0.07201885 -0.039286819 -0.088157199 -0.088612531 -388.74202 0 1136400 -388.74202 -388.74202 -0.0029342515 -0.0096084501 -0.026134925 0.026940621 -388.74202 0 1136465 -388.74202 -388.74202 -0.0010451111 -0.0019531411 -0.00044926667 -0.00073292565 -388.74202 0 Loop time of 0.581117 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.730675895 -388.74201712 -388.74201712 Force two-norm initial, final = 0.97766 3.23506e-06 Force max component initial, final = 0.844692 2.32612e-06 Final line search alpha, max atom move = 1 2.32612e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42002 | 0.42002 | 0.42002 | 0.0 | 72.28 Neigh | 0.083915 | 0.083915 | 0.083915 | 0.0 | 14.44 Comm | 0.022321 | 0.022321 | 0.022321 | 0.0 | 3.84 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.12 Other | | 0.05401 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 238 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136465 -388.83124 -388.83124 -466.24886 -349.84762 -174.97623 -873.92273 -388.83124 0 1136500 -388.84335 -388.84335 -31.098401 -27.60403 -32.758419 -32.932753 -388.84335 0 1136600 -388.84425 -388.84425 2.4087306 5.1926499 1.6328755 0.40066653 -388.84425 0 1136700 -388.84425 -388.84425 0.76465005 0.39036294 1.2155491 0.6880381 -388.84425 0 1136800 -388.84426 -388.84426 0.23267949 -0.54669841 0.6234647 0.62127218 -388.84426 0 1136900 -388.84426 -388.84426 -0.0060658519 -0.038887981 0.0074595676 0.013230858 -388.84426 0 1137000 -388.84426 -388.84426 -4.5841069e-05 0.00086043906 -0.00011501534 -0.00088294693 -388.84426 0 1137100 -388.84426 -388.84426 -2.9475955e-05 -3.1542274e-05 -3.6976558e-05 -1.9909034e-05 -388.84426 0 1137200 -388.84426 -388.84426 -1.1847877e-07 4.6002299e-07 -9.1702732e-07 1.0156801e-07 -388.84426 0 1137300 -388.84426 -388.84426 -8.9939685e-08 -1.5359256e-07 -5.6725927e-08 -5.9500572e-08 -388.84426 0 1137322 -388.84426 -388.84426 -4.2236574e-09 -8.4225251e-09 -5.0524741e-09 8.0402696e-10 -388.84426 0 Loop time of 0.513571 on 1 procs for 857 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.831237146 -388.844256065 -388.844256065 Force two-norm initial, final = 1.17853 2.02605e-11 Force max component initial, final = 1.04085 1.00211e-11 Final line search alpha, max atom move = 1 1.00211e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41883 | 0.41883 | 0.41883 | 0.0 | 81.55 Neigh | 0.024773 | 0.024773 | 0.024773 | 0.0 | 4.82 Comm | 0.01772 | 0.01772 | 0.01772 | 0.0 | 3.45 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.13 Other | | 0.05142 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137322 -388.94955 -388.94955 -475.44293 -325.2618 -156.93025 -944.13675 -388.94955 0 1137400 -388.96188 -388.96188 -18.320622 -26.505913 -14.709395 -13.746558 -388.96188 0 1137500 -388.96206 -388.96206 -4.8139267 -10.124582 -1.7384774 -2.5787204 -388.96206 0 1137600 -388.96211 -388.96211 -8.3073526 -2.8769065 -13.366214 -8.6789367 -388.96211 0 1137700 -388.96215 -388.96215 -11.573194 -2.8348253 -9.7134198 -22.171338 -388.96215 0 1137800 -388.96216 -388.96216 0.038249652 0.10375485 -0.063051515 0.074045626 -388.96216 0 1137900 -388.96216 -388.96216 0.11065911 0.089704097 0.14062811 0.10164513 -388.96216 0 1138000 -388.96216 -388.96216 0.048555058 0.032901785 0.080777817 0.031985572 -388.96216 0 1138100 -388.96216 -388.96216 0.0015046596 0.0014875646 0.0016221168 0.0014042975 -388.96216 0 1138200 -388.96216 -388.96216 2.3177958e-06 3.2444387e-06 2.2567528e-06 1.4521961e-06 -388.96216 0 1138300 -388.96216 -388.96216 -2.4129723e-08 6.6875815e-08 -7.3423876e-08 -6.5841107e-08 -388.96216 0 1138400 -388.96216 -388.96216 5.1144388e-09 9.681235e-09 3.324662e-11 5.6288348e-09 -388.96216 0 1138417 -388.96216 -388.96216 -3.6208851e-08 -3.076162e-08 -3.1709255e-08 -4.6155676e-08 -388.96216 0 Loop time of 0.733355 on 1 procs for 1095 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.949554696 -388.962163046 -388.962163046 Force two-norm initial, final = 1.2442 7.63239e-11 Force max component initial, final = 1.12338 5.4925e-11 Final line search alpha, max atom move = 1 5.4925e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55697 | 0.55697 | 0.55697 | 0.0 | 75.95 Neigh | 0.080443 | 0.080443 | 0.080443 | 0.0 | 10.97 Comm | 0.026695 | 0.026695 | 0.026695 | 0.0 | 3.64 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.13 Other | | 0.06813 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14615 ave 14615 max 14615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14615 Ave neighs/atom = 125.991 Neighbor list builds = 260 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138417 -389.07707 -389.07707 -475.47073 -297.15724 -143.41724 -985.8377 -389.07707 0 1138500 -389.08928 -389.08928 -11.856146 -4.183671 -14.044705 -17.340061 -389.08928 0 1138600 -389.08937 -389.08937 2.1628666 1.8401438 1.6966892 2.9517668 -389.08937 0 1138700 -389.08937 -389.08937 1.0980522 0.22424269 2.0893711 0.9805428 -389.08937 0 1138800 -389.08937 -389.08937 1.9541838 2.2166253 0.95304436 2.6928818 -389.08937 0 1138900 -389.08937 -389.08937 0.0027444344 0.0033824635 -0.029532164 0.034383004 -389.08937 0 1139000 -389.08937 -389.08937 0.00026371069 0.00045398506 -0.0013230581 0.0016602051 -389.08937 0 1139100 -389.08937 -389.08937 -2.6353828e-05 0.00016483973 -5.8987935e-05 -0.00018491328 -389.08937 0 1139200 -389.08937 -389.08937 4.2676868e-08 1.1678558e-07 4.6731269e-08 -3.5486241e-08 -389.08937 0 1139300 -389.08937 -389.08937 2.5294022e-08 4.3584857e-08 5.3232799e-08 -2.093559e-08 -389.08937 0 1139339 -389.08937 -389.08937 -1.3989231e-09 -1.4712357e-09 -2.7444194e-09 1.8885737e-11 -389.08937 0 Loop time of 0.64226 on 1 procs for 922 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.077069902 -389.089374179 -389.089374179 Force two-norm initial, final = 1.27874 5.56169e-12 Force max component initial, final = 1.17197 3.25989e-12 Final line search alpha, max atom move = 1 3.25989e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51619 | 0.51619 | 0.51619 | 0.0 | 80.37 Neigh | 0.034411 | 0.034411 | 0.034411 | 0.0 | 5.36 Comm | 0.022172 | 0.022172 | 0.022172 | 0.0 | 3.45 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.14 Other | | 0.06842 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 107 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139339 -389.20773 -389.20773 -411.06986 -215.02378 -113.60068 -904.58511 -389.20773 0 1139400 -389.2172 -389.2172 45.699122 -1.0013668 -8.613531 146.71226 -389.2172 0 1139500 -389.21751 -389.21751 -24.867496 -36.397251 2.636904 -40.842141 -389.21751 0 1139600 -389.21752 -389.21752 -1.4976317 -0.93518697 -2.3559299 -1.2017782 -389.21752 0 1139700 -389.21753 -389.21753 -0.72322291 -0.50300753 -1.4008384 -0.26582278 -389.21753 0 1139800 -389.21753 -389.21753 0.081348773 -0.10215264 0.23652299 0.10967596 -389.21753 0 1139867 -389.21753 -389.21753 0.040762105 0.036665581 0.032624226 0.052996508 -389.21753 0 Loop time of 0.379557 on 1 procs for 528 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207728239 -389.217530917 -389.217530917 Force two-norm initial, final = 1.156 8.64806e-05 Force max component initial, final = 1.07451 6.29649e-05 Final line search alpha, max atom move = 1 6.29649e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26519 | 0.26519 | 0.26519 | 0.0 | 69.87 Neigh | 0.06681 | 0.06681 | 0.06681 | 0.0 | 17.60 Comm | 0.014999 | 0.014999 | 0.014999 | 0.0 | 3.95 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.11 Other | | 0.03207 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 206 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139867 -389.32753 -389.32753 -307.8408 -91.009501 -78.194185 -754.31872 -389.32753 0 1139900 -389.33388 -389.33388 -11.335862 -18.854878 -21.651208 6.4984981 -389.33388 0 1140000 -389.33436 -389.33436 -1.54724 -1.2511921 -2.9062086 -0.48431936 -389.33436 0 1140100 -389.33437 -389.33437 0.02221398 -0.0022547502 0.013418391 0.055478299 -389.33437 0 1140200 -389.33437 -389.33437 -0.00061065516 -0.00049491104 -0.0033313236 0.0019942691 -389.33437 0 1140300 -389.33437 -389.33437 -0.00045983751 -0.00068955677 -0.00052690365 -0.00016305211 -389.33437 0 1140400 -389.33437 -389.33437 -3.4883919e-07 -5.9584682e-07 -4.8717639e-07 3.650563e-08 -389.33437 0 1140480 -389.33437 -389.33437 6.6223225e-09 7.1938902e-09 7.0619935e-09 5.6110837e-09 -389.33437 0 Loop time of 0.380012 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327528779 -389.334366474 -389.334366474 Force two-norm initial, final = 0.946471 1.62568e-11 Force max component initial, final = 0.895468 8.53399e-12 Final line search alpha, max atom move = 1 8.53399e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30029 | 0.30029 | 0.30029 | 0.0 | 79.02 Neigh | 0.029631 | 0.029631 | 0.029631 | 0.0 | 7.80 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 3.50 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.13 Other | | 0.03624 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140480 -389.42438 -389.42438 -209.27943 7.9891012 -52.19953 -583.62787 -389.42438 0 1140500 -389.42821 -389.42821 -55.631987 -63.620791 -65.67992 -37.595251 -389.42821 0 1140600 -389.42861 -389.42861 -8.9029721 -5.1081449 -16.530815 -5.0699563 -389.42861 0 1140700 -389.42864 -389.42864 -3.1397406 -5.89751 -5.1171655 1.5954536 -389.42864 0 1140800 -389.42865 -389.42865 -2.4971873 -5.6110562 -0.40519238 -1.4753134 -389.42865 0 1140900 -389.42866 -389.42866 0.93271366 -0.047370302 0.63747126 2.20804 -389.42866 0 1141000 -389.42866 -389.42866 0.49670707 0.52196281 0.11861661 0.8495418 -389.42866 0 1141100 -389.42866 -389.42866 0.18952422 0.21033602 0.093663896 0.26457275 -389.42866 0 1141200 -389.42866 -389.42866 -0.0080952388 -0.12602733 0.021274254 0.08046736 -389.42866 0 1141300 -389.42866 -389.42866 -3.7744911e-05 5.9396076e-05 -0.00033063609 0.00015800528 -389.42866 0 1141400 -389.42866 -389.42866 6.3968014e-09 -3.3208986e-08 -2.7996343e-08 8.0395733e-08 -389.42866 0 1141500 -389.42866 -389.42866 -8.7433844e-09 -9.9080923e-10 -1.9114092e-08 -6.1252524e-09 -389.42866 0 1141512 -389.42866 -389.42866 -1.3174495e-08 -2.1686572e-09 -1.9847624e-08 -1.7507203e-08 -389.42866 0 Loop time of 0.675904 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424382575 -389.428659501 -389.428659501 Force two-norm initial, final = 0.728015 3.17635e-11 Force max component initial, final = 0.692547 2.3546e-11 Final line search alpha, max atom move = 1 2.3546e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53069 | 0.53069 | 0.53069 | 0.0 | 78.52 Neigh | 0.056053 | 0.056053 | 0.056053 | 0.0 | 8.29 Comm | 0.023935 | 0.023935 | 0.023935 | 0.0 | 3.54 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.13 Other | | 0.06417 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 175 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141512 -389.49059 -389.49059 -121.78715 46.999841 -11.530047 -400.83125 -389.49059 0 1141600 -389.4928 -389.4928 -15.572659 -4.2085295 -18.344919 -24.164527 -389.4928 0 1141700 -389.4928 -389.4928 0.99722599 0.89155188 0.30142469 1.7987014 -389.4928 0 1141800 -389.4928 -389.4928 0.91801666 0.17182002 0.73188857 1.8503414 -389.4928 0 1141900 -389.4928 -389.4928 0.03601729 -0.85514581 0.42505078 0.5381469 -389.4928 0 1142000 -389.4928 -389.4928 0.0038618369 -0.030568499 0.030967155 0.011186854 -389.4928 0 1142100 -389.4928 -389.4928 -0.0015265002 -0.0034084959 0.0033690779 -0.0045400826 -389.4928 0 1142173 -389.4928 -389.4928 0.00010731131 0.00018663773 -0.00012181953 0.00025711574 -389.4928 0 Loop time of 0.437596 on 1 procs for 661 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490591202 -389.49280271 -389.49280271 Force two-norm initial, final = 0.502637 1.13497e-06 Force max component initial, final = 0.475508 3.051e-07 Final line search alpha, max atom move = 1 3.051e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36233 | 0.36233 | 0.36233 | 0.0 | 82.80 Neigh | 0.014637 | 0.014637 | 0.014637 | 0.0 | 3.34 Comm | 0.01472 | 0.01472 | 0.01472 | 0.0 | 3.36 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.15 Other | | 0.04516 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142173 -389.52413 -389.52413 -36.118415 35.749258 34.530226 -178.63473 -389.52413 0 1142200 -389.52456 -389.52456 -17.130766 -16.064714 -12.749002 -22.578582 -389.52456 0 1142300 -389.52458 -389.52458 0.044117332 0.050108382 0.078632628 0.0036109856 -389.52458 0 1142400 -389.52458 -389.52458 -0.062877847 0.024561851 -0.084916325 -0.12827907 -389.52458 0 1142500 -389.52458 -389.52458 -0.0016707658 -0.0056689141 0.0067551587 -0.0060985419 -389.52458 0 1142600 -389.52458 -389.52458 -4.9362915e-05 -2.8658564e-05 -9.6862749e-05 -2.2567433e-05 -389.52458 0 1142700 -389.52458 -389.52458 -1.2959066e-07 -5.7742096e-08 -1.9471021e-07 -1.3631968e-07 -389.52458 0 1142800 -389.52458 -389.52458 -9.4694599e-08 -8.1051582e-08 -1.1761858e-07 -8.5413634e-08 -389.52458 0 1142827 -389.52458 -389.52458 -1.3527161e-10 -1.4930892e-09 -1.3754857e-09 2.4627601e-09 -389.52458 0 Loop time of 0.395963 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524134544 -389.52457996 -389.52457996 Force two-norm initial, final = 0.230473 4.86636e-12 Force max component initial, final = 0.211882 2.92161e-12 Final line search alpha, max atom move = 1 2.92161e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33068 | 0.33068 | 0.33068 | 0.0 | 83.51 Neigh | 0.010547 | 0.010547 | 0.010547 | 0.0 | 2.66 Comm | 0.013164 | 0.013164 | 0.013164 | 0.0 | 3.32 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.04 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.14 Other | | 0.04088 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 1142827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142827 -389.52549 -389.52549 81.897426 53.881586 85.761438 106.04925 -389.52549 0 1142900 -389.52568 -389.52568 -0.29328738 -1.9251374 -2.164522 3.2097972 -389.52568 0 1143000 -389.52568 -389.52568 -0.078277801 -0.081134171 -0.071641703 -0.082057528 -389.52568 0 1143100 -389.52568 -389.52568 0.0010943958 0.0024538861 0.0012028158 -0.00037351458 -389.52568 0 1143200 -389.52568 -389.52568 -6.0877366e-06 -9.186088e-06 -5.3370951e-05 4.4293829e-05 -389.52568 0 1143300 -389.52568 -389.52568 -7.3326098e-09 -4.2081798e-08 -2.9314025e-07 3.1322422e-07 -389.52568 0 1143400 -389.52568 -389.52568 -1.3623586e-08 -3.5738337e-09 -1.4303583e-08 -2.299334e-08 -389.52568 0 1143487 -389.52568 -389.52568 4.514705e-09 9.0076578e-09 2.7884279e-09 1.7480293e-09 -389.52568 0 Loop time of 0.384008 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525491758 -389.525675867 -389.525675867 Force two-norm initial, final = 0.180128 1.27476e-11 Force max component initial, final = 0.125781 1.06849e-11 Final line search alpha, max atom move = 1 1.06849e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32149 | 0.32149 | 0.32149 | 0.0 | 83.72 Neigh | 0.010237 | 0.010237 | 0.010237 | 0.0 | 2.67 Comm | 0.012804 | 0.012804 | 0.012804 | 0.0 | 3.33 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.15 Other | | 0.03883 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 28 Dangerous builds = 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 : 1143487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143487 -389.50355 -389.50355 113.41461 -2.5828156 107.6958 235.13085 -389.50355 0 1143500 -389.50422 -389.50422 20.424731 57.621046 -29.423627 33.076773 -389.50422 0 1143600 -389.50431 -389.50431 0.38729019 0.19699212 0.8738945 0.090983941 -389.50431 0 1143700 -389.50431 -389.50431 0.25157644 0.1665811 0.3182375 0.26991073 -389.50431 0 1143800 -389.50431 -389.50431 0.31788433 0.26993443 0.27533241 0.40838617 -389.50431 0 1143900 -389.50431 -389.50431 -0.063599686 -0.11395874 -0.18326535 0.10642503 -389.50431 0 1144000 -389.50431 -389.50431 0.0037162396 0.0033988297 0.0037315094 0.0040183798 -389.50431 0 1144067 -389.50431 -389.50431 -0.0001701221 0.0015811198 -0.00030823069 -0.0017832554 -389.50431 0 Loop time of 0.341715 on 1 procs for 580 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503552397 -389.504314952 -389.504314952 Force two-norm initial, final = 0.321355 3.28921e-06 Force max component initial, final = 0.27891 2.11517e-06 Final line search alpha, max atom move = 1 2.11517e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28343 | 0.28343 | 0.28343 | 0.0 | 82.94 Neigh | 0.011648 | 0.011648 | 0.011648 | 0.0 | 3.41 Comm | 0.011579 | 0.011579 | 0.011579 | 0.0 | 3.39 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.15 Other | | 0.03447 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 1144067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144067 -389.46741 -389.46741 82.870808 -85.898878 88.324685 246.18662 -389.46741 0 1144100 -389.46814 -389.46814 -3.7183214 -1.1022612 7.6742195 -17.726922 -389.46814 0 1144200 -389.46817 -389.46817 -1.037682 -1.5937304 1.2303686 -2.7496842 -389.46817 0 1144300 -389.46818 -389.46818 -0.86061991 0.054912468 -1.1072803 -1.5294919 -389.46818 0 1144400 -389.46818 -389.46818 -0.051013333 -0.67474228 -0.084015399 0.60571767 -389.46818 0 1144500 -389.46818 -389.46818 0.207269 0.24179913 0.14671647 0.2332914 -389.46818 0 1144600 -389.46818 -389.46818 0.079512596 0.27236818 -0.16068566 0.12685526 -389.46818 0 1144700 -389.46818 -389.46818 0.07924624 0.11963877 0.015523834 0.10257612 -389.46818 0 1144713 -389.46818 -389.46818 -0.0095835503 -0.0070886109 -0.0098155307 -0.011846509 -389.46818 0 Loop time of 0.370844 on 1 procs for 646 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467411387 -389.468177239 -389.468177239 Force two-norm initial, final = 0.340208 4.46163e-05 Force max component initial, final = 0.292064 1.40522e-05 Final line search alpha, max atom move = 1 1.40522e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31167 | 0.31167 | 0.31167 | 0.0 | 84.04 Neigh | 0.0087211 | 0.0087211 | 0.0087211 | 0.0 | 2.35 Comm | 0.012286 | 0.012286 | 0.012286 | 0.0 | 3.31 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.14 Other | | 0.03755 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 27 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144713 -389.42355 -389.42355 41.452554 -151.21535 51.453009 224.12 -389.42355 0 1144800 -389.42415 -389.42415 -1.0417551 -0.79752359 -1.9445958 -0.38314596 -389.42415 0 1144900 -389.42416 -389.42416 -1.4713051 -0.17329765 -3.1686881 -1.0719294 -389.42416 0 1145000 -389.42416 -389.42416 -0.84631804 -0.27954823 -2.1052583 -0.15414763 -389.42416 0 1145100 -389.42416 -389.42416 -0.26163881 -1.1444848 -0.38709522 0.74666363 -389.42416 0 1145200 -389.42416 -389.42416 -0.053442522 -0.09403509 0.034726431 -0.10101891 -389.42416 0 1145300 -389.42416 -389.42416 -0.016354458 -0.017130204 -0.0077870499 -0.02414612 -389.42416 0 1145400 -389.42416 -389.42416 -0.00097093068 1.8407822e-05 8.9206197e-05 -0.0030204061 -389.42416 0 1145465 -389.42416 -389.42416 8.056738e-05 0.00082766238 -0.0006928348 0.00010687456 -389.42416 0 Loop time of 0.439046 on 1 procs for 752 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423549569 -389.424157562 -389.424157562 Force two-norm initial, final = 0.337079 1.30623e-06 Force max component initial, final = 0.26591 9.82255e-07 Final line search alpha, max atom move = 1 9.82255e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36455 | 0.36455 | 0.36455 | 0.0 | 83.03 Neigh | 0.013629 | 0.013629 | 0.013629 | 0.0 | 3.10 Comm | 0.014816 | 0.014816 | 0.014816 | 0.0 | 3.37 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.13 Other | | 0.04536 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1145465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145465 -389.37816 -389.37816 22.780262 -151.9022 14.322048 205.92094 -389.37816 0 1145500 -389.37861 -389.37861 -10.28179 -7.2464635 -18.535733 -5.0631744 -389.37861 0 1145600 -389.37864 -389.37864 -1.281502 -0.39009701 -2.0907818 -1.3636273 -389.37864 0 1145700 -389.37864 -389.37864 -1.6372986 -3.201225 0.024465029 -1.7351358 -389.37864 0 1145800 -389.37864 -389.37864 -1.2387904 -2.0243854 -1.9484477 0.25646178 -389.37864 0 1145900 -389.37864 -389.37864 -0.17019951 -0.14226917 -0.26487059 -0.10345878 -389.37864 0 1146000 -389.37864 -389.37864 -0.22937355 -0.17919923 -0.3246455 -0.18427593 -389.37864 0 1146100 -389.37864 -389.37864 -0.10311245 -0.19367423 -0.010790007 -0.10487313 -389.37864 0 1146200 -389.37864 -389.37864 -0.036583963 -0.043051793 -0.028053106 -0.038646989 -389.37864 0 1146300 -389.37864 -389.37864 4.3496699e-05 0.00024732778 -9.637394e-05 -2.0463746e-05 -389.37864 0 1146400 -389.37864 -389.37864 5.8772259e-08 2.5998852e-07 -3.4425602e-07 2.6058428e-07 -389.37864 0 1146419 -389.37864 -389.37864 -1.6242517e-07 6.1841e-07 -1.5494876e-06 4.4380209e-07 -389.37864 0 Loop time of 0.554126 on 1 procs for 954 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378164435 -389.378640848 -389.378640848 Force two-norm initial, final = 0.312764 2.06572e-09 Force max component initial, final = 0.244328 1.83857e-09 Final line search alpha, max atom move = 1 1.83857e-09 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46686 | 0.46686 | 0.46686 | 0.0 | 84.25 Neigh | 0.012323 | 0.012323 | 0.012323 | 0.0 | 2.22 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 3.27 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.15 Other | | 0.05588 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 1146419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146419 -389.33546 -389.33546 53.69035 -67.657788 7.1071472 221.62169 -389.33546 0 1146500 -389.33593 -389.33593 2.4837702 4.5102155 -3.1801942 6.1212893 -389.33593 0 1146600 -389.33593 -389.33593 1.7172751 2.7829059 3.3213688 -0.95244928 -389.33593 0 1146700 -389.33594 -389.33594 1.3345871 1.5087946 -0.33505731 2.830024 -389.33594 0 1146800 -389.33594 -389.33594 0.30104146 0.24797858 0.45318135 0.20196444 -389.33594 0 1146900 -389.33594 -389.33594 0.031073846 -0.048882865 0.098699555 0.043404849 -389.33594 0 1147000 -389.33594 -389.33594 0.011305417 0.032526986 -0.022452816 0.02384208 -389.33594 0 1147100 -389.33594 -389.33594 0.0052267865 0.0027461683 0.0065030997 0.0064310916 -389.33594 0 1147200 -389.33594 -389.33594 1.6000297e-05 2.0811047e-05 2.644259e-05 7.4725365e-07 -389.33594 0 1147300 -389.33594 -389.33594 -7.4133872e-09 1.3014126e-07 -1.5799914e-07 5.6177204e-09 -389.33594 0 1147388 -389.33594 -389.33594 -1.6976942e-09 -1.9774e-09 -2.7889695e-10 -2.8367855e-09 -389.33594 0 Loop time of 0.544876 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335456039 -389.335939001 -389.335939001 Force two-norm initial, final = 0.284536 5.70848e-12 Force max component initial, final = 0.262963 3.36539e-12 Final line search alpha, max atom move = 1 3.36539e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46182 | 0.46182 | 0.46182 | 0.0 | 84.76 Neigh | 0.010592 | 0.010592 | 0.010592 | 0.0 | 1.94 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 3.22 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.14 Other | | 0.05403 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147388 -389.29869 -389.29869 74.018922 -5.1324455 4.5739732 222.61524 -389.29869 0 1147400 -389.29902 -389.29902 -7.4360093 12.615563 -27.946639 -6.9769526 -389.29902 0 1147500 -389.29912 -389.29912 -0.25244466 0.35989364 -1.6151686 0.49794102 -389.29912 0 1147600 -389.29912 -389.29912 -0.53610054 -0.8768298 -0.47274324 -0.25872857 -389.29912 0 1147700 -389.29912 -389.29912 -0.23835151 -0.084694408 -0.40086398 -0.22949615 -389.29912 0 1147800 -389.29912 -389.29912 -0.024830429 -0.14927758 -0.075782224 0.15056852 -389.29912 0 1147900 -389.29912 -389.29912 0.0065253623 0.007189888 0.0071326157 0.0052535832 -389.29912 0 1148000 -389.29912 -389.29912 -0.0001551847 -0.00012562507 -0.00014634784 -0.00019358118 -389.29912 0 1148100 -389.29912 -389.29912 -4.032784e-07 -2.1709441e-07 -7.1283962e-07 -2.7990117e-07 -389.29912 0 1148200 -389.29912 -389.29912 2.1593192e-08 1.7349358e-08 2.2709799e-08 2.4720421e-08 -389.29912 0 1148296 -389.29912 -389.29912 -3.9473247e-10 -5.0871599e-10 -1.2697472e-10 -5.4850669e-10 -389.29912 0 Loop time of 0.551599 on 1 procs for 908 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298685213 -389.299116859 -389.299116859 Force two-norm initial, final = 0.272171 1.35909e-12 Force max component initial, final = 0.264159 6.50787e-13 Final line search alpha, max atom move = 1 6.50787e-13 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46464 | 0.46464 | 0.46464 | 0.0 | 84.24 Neigh | 0.0099981 | 0.0099981 | 0.0099981 | 0.0 | 1.81 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 3.31 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.03 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.14 Other | | 0.05779 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1148296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148296 -389.27024 -389.27024 97.414084 49.610585 17.243134 225.38853 -389.27024 0 1148300 -389.27034 -389.27034 -46.945827 -145.92996 -112.04978 117.14225 -389.27034 0 1148400 -389.27063 -389.27063 2.6439802 7.696663 4.3058429 -4.0705651 -389.27063 0 1148500 -389.27063 -389.27063 1.7846284 0.2464355 2.8156415 2.2918083 -389.27063 0 1148600 -389.27063 -389.27063 1.1651666 2.2050251 1.2067177 0.083756929 -389.27063 0 1148700 -389.27063 -389.27063 0.013714063 0.41319452 -0.46360316 0.091550822 -389.27063 0 1148800 -389.27063 -389.27063 -0.00013128834 0.0043763642 -0.0017954347 -0.0029747946 -389.27063 0 1148900 -389.27063 -389.27063 -1.3456006e-06 -1.5231975e-06 -3.1936785e-06 6.8007427e-07 -389.27063 0 1149000 -389.27063 -389.27063 4.2759073e-10 4.8311065e-09 -9.9380393e-08 9.5832059e-08 -389.27063 0 1149004 -389.27063 -389.27063 -1.4947465e-08 3.9487964e-09 -9.3760702e-09 -3.9415122e-08 -389.27063 0 Loop time of 0.418895 on 1 procs for 708 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.270240883 -389.270632914 -389.270632914 Force two-norm initial, final = 0.280411 5.30198e-11 Force max component initial, final = 0.267476 4.67716e-11 Final line search alpha, max atom move = 1 4.67716e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34826 | 0.34826 | 0.34826 | 0.0 | 83.14 Neigh | 0.01371 | 0.01371 | 0.01371 | 0.0 | 3.27 Comm | 0.013964 | 0.013964 | 0.013964 | 0.0 | 3.33 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.13 Other | | 0.04229 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149004 -389.25055 -389.25055 102.41945 61.835141 23.599458 221.82377 -389.25055 0 1149100 -389.25086 -389.25086 -3.3629581 -5.5097804 0.028545444 -4.6076392 -389.25086 0 1149200 -389.25087 -389.25087 -2.541119 -0.39946218 -4.7884302 -2.4354647 -389.25087 0 1149300 -389.25088 -389.25088 -2.0132 -0.50375947 -3.6254913 -1.9103494 -389.25088 0 1149400 -389.25088 -389.25088 -0.64688101 -0.64721565 0.44100564 -1.734433 -389.25088 0 1149500 -389.25088 -389.25088 -0.78392223 -0.87887303 -1.142791 -0.33010269 -389.25088 0 1149600 -389.25088 -389.25088 -0.22021152 -0.25237393 -0.12065667 -0.28760396 -389.25088 0 1149700 -389.25088 -389.25088 -0.17381697 -0.37039315 0.10851643 -0.25957419 -389.25088 0 1149800 -389.25088 -389.25088 -0.00038941371 -0.00050394677 -0.00025038761 -0.00041390675 -389.25088 0 1149818 -389.25088 -389.25088 -0.00066660853 -0.0021035027 0.00091070995 -0.00080703289 -389.25088 0 Loop time of 0.49374 on 1 procs for 814 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.250549502 -389.25088126 -389.25088126 Force two-norm initial, final = 0.278533 3.79174e-06 Force max component initial, final = 0.263281 2.49688e-06 Final line search alpha, max atom move = 1 2.49688e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40901 | 0.40901 | 0.40901 | 0.0 | 82.84 Neigh | 0.017748 | 0.017748 | 0.017748 | 0.0 | 3.59 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 3.37 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.13 Other | | 0.04956 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 54 Dangerous builds = 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 : 1149818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149818 -389.23753 -389.23753 68.636868 14.747507 6.3243546 184.83874 -389.23753 0 1149900 -389.23773 -389.23773 -0.70977618 -0.60794717 -0.81127317 -0.71010821 -389.23773 0 1150000 -389.23773 -389.23773 -0.62641911 -0.17980284 -1.3198028 -0.3796517 -389.23773 0 1150100 -389.23773 -389.23773 -0.57212793 -1.1059628 -0.18358927 -0.42683174 -389.23773 0 1150200 -389.23773 -389.23773 0.010603217 -0.039071932 -0.16275719 0.23363877 -389.23773 0 1150300 -389.23773 -389.23773 -8.3278551e-05 -0.00041923329 -0.00072352499 0.00089292264 -389.23773 0 1150400 -389.23773 -389.23773 -8.1266838e-05 -2.4955344e-05 -4.7598048e-06 -0.00021408537 -389.23773 0 1150500 -389.23773 -389.23773 1.3711283e-06 6.4387604e-06 1.9941821e-05 -2.2267197e-05 -389.23773 0 1150540 -389.23773 -389.23773 1.0399317e-07 -1.0521044e-06 -7.5027882e-07 2.1143627e-06 -389.23773 0 Loop time of 0.420656 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237533288 -389.237730653 -389.237730653 Force two-norm initial, final = 0.221781 3.76723e-09 Force max component initial, final = 0.219415 2.50962e-09 Final line search alpha, max atom move = 1 2.50962e-09 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35294 | 0.35294 | 0.35294 | 0.0 | 83.90 Neigh | 0.0092208 | 0.0092208 | 0.0092208 | 0.0 | 2.19 Comm | 0.01422 | 0.01422 | 0.01422 | 0.0 | 3.38 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.14 Other | | 0.04355 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150540 -389.23103 -389.23103 27.255315 -45.025719 -17.155844 143.94751 -389.23103 0 1150600 -389.23114 -389.23114 -1.3532338 -1.4441316 -0.70598583 -1.909584 -389.23114 0 1150700 -389.23115 -389.23115 1.2526354 0.72644513 1.937133 1.0943282 -389.23115 0 1150800 -389.23115 -389.23115 0.088212501 -0.14328262 0.23868595 0.16923417 -389.23115 0 1150900 -389.23115 -389.23115 -1.3132378 -1.5341737 -1.431475 -0.97406473 -389.23115 0 1151000 -389.23115 -389.23115 0.055947026 0.050678094 0.059944503 0.057218481 -389.23115 0 1151100 -389.23115 -389.23115 -0.00017540749 -0.00016039727 -0.0001806934 -0.00018513179 -389.23115 0 1151185 -389.23115 -389.23115 1.5257573e-07 2.5918728e-06 -6.7600461e-07 -1.458141e-06 -389.23115 0 Loop time of 0.408034 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.231025722 -389.231151126 -389.231151126 Force two-norm initial, final = 0.181208 6.4604e-09 Force max component initial, final = 0.170893 3.07746e-09 Final line search alpha, max atom move = 1 3.07746e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33829 | 0.33829 | 0.33829 | 0.0 | 82.91 Neigh | 0.01111 | 0.01111 | 0.01111 | 0.0 | 2.72 Comm | 0.014034 | 0.014034 | 0.014034 | 0.0 | 3.44 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.14 Other | | 0.04393 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151185 -389.23283 -389.23283 24.967254 -50.677195 -11.553809 137.13277 -389.23283 0 1151200 -389.23293 -389.23293 -2.5449821 -17.162557 -0.71758521 10.245196 -389.23293 0 1151300 -389.23296 -389.23296 -1.1674892 -1.8757795 -0.5095707 -1.1171174 -389.23296 0 1151400 -389.23297 -389.23297 -1.1211708 -1.1312377 -2.028475 -0.20379985 -389.23297 0 1151500 -389.23297 -389.23297 -0.63755606 -0.97668467 -0.013341867 -0.92264165 -389.23297 0 1151600 -389.23297 -389.23297 -0.028811075 0.036487074 -0.098849671 -0.024070628 -389.23297 0 1151700 -389.23297 -389.23297 -8.3541329e-06 -0.0020352676 0.00086265291 0.0011475523 -389.23297 0 1151800 -389.23297 -389.23297 1.9627905e-05 6.0967204e-05 6.7280076e-05 -6.9363566e-05 -389.23297 0 1151900 -389.23297 -389.23297 -1.7619109e-09 1.3492736e-07 4.4003652e-08 -1.8421674e-07 -389.23297 0 1152000 -389.23297 -389.23297 -7.7575343e-09 -2.23852e-08 7.2184194e-10 -1.6092446e-09 -389.23297 0 1152008 -389.23297 -389.23297 -6.0140092e-09 -9.0661136e-09 -3.5926005e-09 -5.3833136e-09 -389.23297 0 Loop time of 0.484634 on 1 procs for 823 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232826175 -389.232965904 -389.232965904 Force two-norm initial, final = 0.176266 1.54645e-11 Force max component initial, final = 0.162811 1.07654e-11 Final line search alpha, max atom move = 1 1.07654e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40742 | 0.40742 | 0.40742 | 0.0 | 84.07 Neigh | 0.0086319 | 0.0086319 | 0.0086319 | 0.0 | 1.78 Comm | 0.016278 | 0.016278 | 0.016278 | 0.0 | 3.36 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.14 Other | | 0.05148 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1152008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152008 -389.24475 -389.24475 36.646065 -24.228967 4.2824819 129.88468 -389.24475 0 1152100 -389.2449 -389.2449 -0.0081781083 2.6415097 -5.0495431 2.3834991 -389.2449 0 1152200 -389.24491 -389.24491 -0.12245492 -0.23972806 -0.11483288 -0.01280383 -389.24491 0 1152300 -389.24491 -389.24491 -0.19261662 -0.24087753 -0.17626471 -0.16070763 -389.24491 0 1152400 -389.24491 -389.24491 0.0010186684 0.00079611926 0.001350523 0.00090936297 -389.24491 0 1152498 -389.24491 -389.24491 -4.7234365e-08 2.3597877e-06 -3.0306549e-06 5.2916407e-07 -389.24491 0 Loop time of 0.299128 on 1 procs for 490 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244751802 -389.24490513 -389.24490513 Force two-norm initial, final = 0.160915 4.64718e-09 Force max component initial, final = 0.154213 3.5987e-09 Final line search alpha, max atom move = 1 3.5987e-09 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24917 | 0.24917 | 0.24917 | 0.0 | 83.30 Neigh | 0.0085468 | 0.0085468 | 0.0085468 | 0.0 | 2.86 Comm | 0.009979 | 0.009979 | 0.009979 | 0.0 | 3.34 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.14 Other | | 0.03094 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 1152498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152498 -389.26527 -389.26527 61.443656 35.28367 19.904219 129.14308 -389.26527 0 1152500 -389.26529 -389.26529 -1.5399988 4.2672924 6.3379004 -15.225189 -389.26529 0 1152600 -389.26542 -389.26542 -3.8650732 -5.2122238 -7.3801275 0.99713159 -389.26542 0 1152700 -389.26543 -389.26543 -1.5252227 -2.1569395 -2.8918294 0.47310094 -389.26543 0 1152800 -389.26543 -389.26543 -1.1713087 -2.5364843 -1.2274331 0.24999122 -389.26543 0 1152900 -389.26543 -389.26543 -0.046150137 -0.048462351 -0.046553809 -0.043434251 -389.26543 0 1153000 -389.26543 -389.26543 -0.0010319777 -0.00038686417 -0.0014138753 -0.0012951936 -389.26543 0 1153069 -389.26543 -389.26543 4.1544201e-06 8.4490574e-06 -9.1779691e-07 4.9319999e-06 -389.26543 0 Loop time of 0.350953 on 1 procs for 571 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265273188 -389.265430507 -389.265430507 Force two-norm initial, final = 0.165108 9.04631e-08 Force max component initial, final = 0.153343 2.51251e-08 Final line search alpha, max atom move = 1 2.51251e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28938 | 0.28938 | 0.28938 | 0.0 | 82.45 Neigh | 0.014009 | 0.014009 | 0.014009 | 0.0 | 3.99 Comm | 0.011701 | 0.011701 | 0.011701 | 0.0 | 3.33 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.13 Other | | 0.03532 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1153069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153069 -389.29231 -389.29231 84.28363 105.86528 24.068233 122.91737 -389.29231 0 1153100 -389.29244 -389.29244 1.7774784 1.7057183 0.21867455 3.4080422 -389.29244 0 1153200 -389.29245 -389.29245 -0.35382164 -0.52490938 0.027708782 -0.56426433 -389.29245 0 1153300 -389.29245 -389.29245 -0.4873885 -1.0174353 0.39870681 -0.84343706 -389.29245 0 1153400 -389.29245 -389.29245 -0.33506506 -0.16126125 0.050254794 -0.89418873 -389.29245 0 1153500 -389.29245 -389.29245 -0.00086787122 0.0088345448 0.023545593 -0.034983751 -389.29245 0 1153600 -389.29245 -389.29245 0.0031697853 0.0038836996 0.0035095319 0.0021161244 -389.29245 0 1153700 -389.29245 -389.29245 0.0068487135 0.0062743855 0.0061034289 0.0081683262 -389.29245 0 1153709 -389.29245 -389.29245 0.00041848907 0.00024145989 -9.9198002e-05 0.0011132053 -389.29245 0 Loop time of 0.365985 on 1 procs for 640 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292308277 -389.292454412 -389.292454412 Force two-norm initial, final = 0.198028 2.12001e-06 Force max component initial, final = 0.145965 1.32194e-06 Final line search alpha, max atom move = 1 1.32194e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31017 | 0.31017 | 0.31017 | 0.0 | 84.75 Neigh | 0.0049472 | 0.0049472 | 0.0049472 | 0.0 | 1.35 Comm | 0.012217 | 0.012217 | 0.012217 | 0.0 | 3.34 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.14 Other | | 0.03805 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153709 -389.32263 -389.32263 54.045482 99.263433 16.459948 46.413064 -389.32263 0 1153800 -389.32273 -389.32273 1.5985449 0.47116237 4.1276296 0.19684286 -389.32273 0 1153900 -389.32273 -389.32273 1.0224612 1.3232328 2.0825699 -0.33841915 -389.32273 0 1154000 -389.32273 -389.32273 0.49195849 1.0438136 0.59923283 -0.16717093 -389.32273 0 1154100 -389.32273 -389.32273 0.14508736 0.12342623 0.13953041 0.17230543 -389.32273 0 1154200 -389.32273 -389.32273 0.0016771141 0.0017409893 0.0015780296 0.0017123235 -389.32273 0 1154300 -389.32273 -389.32273 -1.7626858e-07 1.7075291e-06 2.9240841e-06 -5.1604189e-06 -389.32273 0 1154339 -389.32273 -389.32273 -2.6070031e-06 -2.4823247e-06 -2.7999266e-06 -2.5387581e-06 -389.32273 0 Loop time of 0.362795 on 1 procs for 630 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322626257 -389.322733029 -389.322733029 Force two-norm initial, final = 0.137384 6.3028e-09 Force max component initial, final = 0.117891 3.32574e-09 Final line search alpha, max atom move = 1 3.32574e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30968 | 0.30968 | 0.30968 | 0.0 | 85.36 Neigh | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 0.58 Comm | 0.011978 | 0.011978 | 0.011978 | 0.0 | 3.30 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.14 Other | | 0.03842 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 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 : 1154339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154339 -389.3504 -389.3504 3.7640673 44.583104 -1.8989271 -31.391975 -389.3504 0 1154400 -389.35056 -389.35056 0.44885311 0.63679055 0.66492624 0.04484253 -389.35056 0 1154500 -389.35056 -389.35056 0.0027009573 0.010496108 0.0070673129 -0.0094605495 -389.35056 0 1154600 -389.35056 -389.35056 0.0037407804 0.0051306535 0.0050773325 0.0010143553 -389.35056 0 1154700 -389.35056 -389.35056 2.3963347e-05 0.0029731472 -0.0030187226 0.00011746542 -389.35056 0 1154794 -389.35056 -389.35056 2.1323988e-07 -8.0401845e-06 8.1746119e-06 5.0529221e-07 -389.35056 0 Loop time of 0.257138 on 1 procs for 455 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350402013 -389.350562922 -389.350562922 Force two-norm initial, final = 0.0795703 1.36948e-08 Force max component initial, final = 0.0529537 9.70939e-09 Final line search alpha, max atom move = 1 9.70939e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21715 | 0.21715 | 0.21715 | 0.0 | 84.45 Neigh | 0.0042877 | 0.0042877 | 0.0042877 | 0.0 | 1.67 Comm | 0.0086064 | 0.0086064 | 0.0086064 | 0.0 | 3.35 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.14 Other | | 0.02668 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154794 -389.36995 -389.36995 -49.575947 -30.754591 -14.144241 -103.82901 -389.36995 0 1154800 -389.37013 -389.37013 -19.103781 -22.208834 -31.853778 -3.2487305 -389.37013 0 1154900 -389.37022 -389.37022 -1.1511852 2.0367811 -1.5184143 -3.9719224 -389.37022 0 1155000 -389.37022 -389.37022 -0.24157944 -0.4007413 -0.2113866 -0.11261042 -389.37022 0 1155100 -389.37022 -389.37022 -0.18943955 -0.33594102 -0.11622349 -0.11615413 -389.37022 0 1155200 -389.37022 -389.37022 -0.018450575 -0.025073188 -0.0038045151 -0.026474022 -389.37022 0 1155300 -389.37022 -389.37022 -0.0015767461 -0.0018657416 -0.0014710916 -0.001393405 -389.37022 0 1155400 -389.37022 -389.37022 -8.4408447e-05 -0.00018754699 -0.00034212258 0.00027644422 -389.37022 0 1155500 -389.37022 -389.37022 -1.8163261e-06 -1.8305503e-06 -1.8282095e-06 -1.7902185e-06 -389.37022 0 1155600 -389.37022 -389.37022 -2.1912483e-07 -4.2285391e-07 -1.2947723e-07 -1.0504335e-07 -389.37022 0 1155700 -389.37022 -389.37022 3.7141052e-08 3.7006773e-08 3.4540261e-08 3.9876122e-08 -389.37022 0 1155704 -389.37022 -389.37022 -4.7215634e-09 -3.8130308e-09 3.8242751e-10 -1.0734087e-08 -389.37022 0 Loop time of 0.637824 on 1 procs for 910 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369949991 -389.370224623 -389.370224623 Force two-norm initial, final = 0.138268 2.71793e-11 Force max component initial, final = 0.123322 1.275e-11 Final line search alpha, max atom move = 1 1.275e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53318 | 0.53318 | 0.53318 | 0.0 | 83.59 Neigh | 0.0087037 | 0.0087037 | 0.0087037 | 0.0 | 1.36 Comm | 0.02192 | 0.02192 | 0.02192 | 0.0 | 3.44 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.15 Other | | 0.07288 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1155704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155704 -389.37674 -389.37674 -99.453896 -97.313838 -19.213969 -181.83388 -389.37674 0 1155800 -389.37717 -389.37717 1.5078234 2.4531892 1.3002695 0.77001162 -389.37717 0 1155900 -389.37717 -389.37717 2.7217135 0.073191757 4.8608621 3.2310866 -389.37717 0 1156000 -389.37717 -389.37717 0.85160479 1.3956554 -0.10968372 1.2688427 -389.37717 0 1156100 -389.37717 -389.37717 0.29701845 1.5920575 -0.20239809 -0.49860408 -389.37717 0 1156200 -389.37717 -389.37717 0.22017868 -0.10073568 -0.28486175 1.0461335 -389.37717 0 1156300 -389.37717 -389.37717 0.32985297 0.39326014 0.67759654 -0.08129779 -389.37717 0 1156400 -389.37717 -389.37717 0.017030662 0.0010554409 0.025685037 0.024351509 -389.37717 0 1156500 -389.37717 -389.37717 0.0025468986 0.0021430418 0.0030058749 0.002491779 -389.37717 0 1156600 -389.37717 -389.37717 3.6360573e-05 4.151533e-05 4.0195403e-05 2.7370986e-05 -389.37717 0 1156700 -389.37717 -389.37717 7.5571439e-07 8.4200857e-07 -4.4671116e-06 5.8922462e-06 -389.37717 0 1156757 -389.37717 -389.37717 -8.2598508e-08 1.1700305e-08 -1.1192954e-07 -1.4756629e-07 -389.37717 0 Loop time of 0.637357 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37674491 -389.377173874 -389.377173874 Force two-norm initial, final = 0.249585 2.23666e-10 Force max component initial, final = 0.215949 1.75264e-10 Final line search alpha, max atom move = 1 1.75264e-10 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5332 | 0.5332 | 0.5332 | 0.0 | 83.66 Neigh | 0.010959 | 0.010959 | 0.010959 | 0.0 | 1.72 Comm | 0.024064 | 0.024064 | 0.024064 | 0.0 | 3.78 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.15 Other | | 0.06804 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1156757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156757 -389.36767 -389.36767 -92.492839 -103.98882 -10.168641 -163.32105 -389.36767 0 1156800 -389.36783 -389.36783 -2.8964205 3.0801707 -12.554675 0.7852423 -389.36783 0 1156900 -389.36787 -389.36787 1.4391261 0.063807637 1.1646698 3.0889008 -389.36787 0 1157000 -389.36787 -389.36787 1.8104127 1.7392695 3.4643939 0.22757459 -389.36787 0 1157100 -389.36787 -389.36787 0.68924892 1.5033882 -0.073216873 0.63757543 -389.36787 0 1157200 -389.36787 -389.36787 0.11855664 0.010635513 -0.014986058 0.36002047 -389.36787 0 1157300 -389.36787 -389.36787 0.031229689 0.02175932 0.023783702 0.048146045 -389.36787 0 1157400 -389.36787 -389.36787 0.012300095 0.0088420474 0.013140917 0.014917321 -389.36787 0 1157500 -389.36787 -389.36787 2.6040296e-05 -0.0001786584 0.00039575219 -0.00013897291 -389.36787 0 1157600 -389.36787 -389.36787 4.0099835e-07 4.1808404e-07 3.9963757e-07 3.8527345e-07 -389.36787 0 1157700 -389.36787 -389.36787 2.3058658e-08 1.8653606e-08 2.7377576e-08 2.3144792e-08 -389.36787 0 1157718 -389.36787 -389.36787 -7.8367771e-09 -7.128117e-09 -7.8695429e-09 -8.5126714e-09 -389.36787 0 Loop time of 0.627812 on 1 procs for 961 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367666855 -389.367871783 -389.367871783 Force two-norm initial, final = 0.231101 1.95313e-11 Force max component initial, final = 0.193924 1.01082e-11 Final line search alpha, max atom move = 1 1.01082e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51984 | 0.51984 | 0.51984 | 0.0 | 82.80 Neigh | 0.023576 | 0.023576 | 0.023576 | 0.0 | 3.76 Comm | 0.020972 | 0.020972 | 0.020972 | 0.0 | 3.34 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.16 Other | | 0.06227 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 66 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157718 -389.33584 -389.33584 -2.3087783 -68.089781 9.6221363 51.54131 -389.33584 0 1157800 -389.33623 -389.33623 -0.0017455144 0.087847037 -0.049574322 -0.043509258 -389.33623 0 1157900 -389.33623 -389.33623 0.075331554 0.062704018 0.10228689 0.061003756 -389.33623 0 1158000 -389.33623 -389.33623 3.4042555e-05 1.3429243e-05 0.00024766436 -0.00015896594 -389.33623 0 1158100 -389.33623 -389.33623 8.2620845e-08 -2.5351241e-06 -1.1379992e-06 3.9209859e-06 -389.33623 0 1158200 -389.33623 -389.33623 4.0661593e-08 3.9608004e-08 3.87911e-08 4.3585676e-08 -389.33623 0 1158209 -389.33623 -389.33623 -3.7596821e-08 -3.7577177e-08 -4.6160164e-08 -2.9053121e-08 -389.33623 0 Loop time of 0.282266 on 1 procs for 491 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335841345 -389.336232632 -389.336232632 Force two-norm initial, final = 0.126871 8.99275e-11 Force max component initial, final = 0.0808346 5.47973e-11 Final line search alpha, max atom move = 1 5.47973e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23397 | 0.23397 | 0.23397 | 0.0 | 82.89 Neigh | 0.009227 | 0.009227 | 0.009227 | 0.0 | 3.27 Comm | 0.0095875 | 0.0095875 | 0.0095875 | 0.0 | 3.40 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.14 Other | | 0.02902 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1158209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158209 -389.27608 -389.27608 74.621447 -46.407114 40.377567 229.89389 -389.27608 0 1158300 -389.27773 -389.27773 -1.8724804 -3.4054283 -1.8058656 -0.40614719 -389.27773 0 1158400 -389.27773 -389.27773 -1.6090071 -1.1730401 -1.2290441 -2.424937 -389.27773 0 1158500 -389.27774 -389.27774 -2.077035 -1.0955372 -1.1438968 -3.9916709 -389.27774 0 1158600 -389.27774 -389.27774 0.47703138 0.1556138 0.028386724 1.2470936 -389.27774 0 1158700 -389.27774 -389.27774 0.25106895 0.18547478 0.14187855 0.42585353 -389.27774 0 1158800 -389.27774 -389.27774 0.15047152 -0.15289502 0.34264115 0.26166844 -389.27774 0 1158900 -389.27774 -389.27774 0.077340349 0.10327692 0.059922162 0.068821964 -389.27774 0 1159000 -389.27774 -389.27774 -0.00014129616 0.0011442709 -0.00061885791 -0.00094930148 -389.27774 0 1159100 -389.27774 -389.27774 5.7726071e-06 1.2262882e-05 4.2349109e-06 8.2002841e-07 -389.27774 0 1159200 -389.27774 -389.27774 1.0861658e-09 5.86256e-10 -4.0277587e-10 3.0750173e-09 -389.27774 0 1159210 -389.27774 -389.27774 -7.8773457e-09 -1.4538063e-08 -1.1820759e-08 2.7267845e-09 -389.27774 0 Loop time of 0.569984 on 1 procs for 1001 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2760847 -389.277740041 -389.277740041 Force two-norm initial, final = 0.320842 2.30918e-11 Force max component initial, final = 0.272928 1.72655e-11 Final line search alpha, max atom move = 1 1.72655e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47817 | 0.47817 | 0.47817 | 0.0 | 83.89 Neigh | 0.013316 | 0.013316 | 0.013316 | 0.0 | 2.34 Comm | 0.019119 | 0.019119 | 0.019119 | 0.0 | 3.35 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.14 Other | | 0.05846 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159210 -389.19045 -389.19045 186.3855 56.285825 65.252684 437.61799 -389.19045 0 1159300 -389.19428 -389.19428 -7.9670084 -5.4147072 -14.4813 -4.0050177 -389.19428 0 1159400 -389.19428 -389.19428 -0.49554264 -1.1131971 -0.63306417 0.25963329 -389.19428 0 1159500 -389.19428 -389.19428 -0.00024955531 0.00048216324 -0.0019829688 0.00075213964 -389.19428 0 1159598 -389.19428 -389.19428 5.0004437e-07 -0.00018389322 0.00016315834 2.2235011e-05 -389.19428 0 Loop time of 0.231575 on 1 procs for 388 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190447364 -389.194282556 -389.194282556 Force two-norm initial, final = 0.5767 3.0172e-07 Force max component initial, final = 0.519598 2.1845e-07 Final line search alpha, max atom move = 1 2.1845e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18393 | 0.18393 | 0.18393 | 0.0 | 79.42 Neigh | 0.016243 | 0.016243 | 0.016243 | 0.0 | 7.01 Comm | 0.0083661 | 0.0083661 | 0.0083661 | 0.0 | 3.61 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.13 Other | | 0.02269 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159598 -389.08711 -389.08711 294.16499 166.54633 91.241523 624.70712 -389.08711 0 1159600 -389.0875 -389.0875 2.9674457 63.327563 97.984338 -152.40956 -389.0875 0 1159700 -389.09347 -389.09347 17.800928 19.761566 25.103364 8.5378529 -389.09347 0 1159800 -389.09349 -389.09349 -1.1130373 -0.61314873 -1.1926371 -1.533326 -389.09349 0 1159900 -389.09349 -389.09349 -1.0629003 -1.5085223 -0.88960981 -0.79056869 -389.09349 0 1160000 -389.09349 -389.09349 0.2926555 0.061793774 0.35423692 0.46193582 -389.09349 0 1160100 -389.09349 -389.09349 0.025090985 0.07118011 0.033137031 -0.029044188 -389.09349 0 1160200 -389.09349 -389.09349 0.10441319 0.1304647 0.10640025 0.07637461 -389.09349 0 1160300 -389.09349 -389.09349 0.048362946 0.056146569 0.10157131 -0.012629039 -389.09349 0 1160332 -389.09349 -389.09349 -0.0011497209 0.022351948 -0.031054255 0.005253144 -389.09349 0 Loop time of 0.429372 on 1 procs for 734 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.087106036 -389.093491118 -389.093491118 Force two-norm initial, final = 0.827315 4.81308e-05 Force max component initial, final = 0.741941 3.6895e-05 Final line search alpha, max atom move = 1 3.6895e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34814 | 0.34814 | 0.34814 | 0.0 | 81.08 Neigh | 0.022712 | 0.022712 | 0.022712 | 0.0 | 5.29 Comm | 0.015031 | 0.015031 | 0.015031 | 0.0 | 3.50 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.13 Other | | 0.04281 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160332 -388.97625 -388.97625 392.1949 275.14101 131.68134 769.76235 -388.97625 0 1160400 -388.98491 -388.98491 -3.5953536 4.8673222 3.9258095 -19.579192 -388.98491 0 1160500 -388.98504 -388.98504 -0.72678467 -0.2306112 -0.87486037 -1.0748824 -388.98504 0 1160600 -388.98504 -388.98504 -0.33822545 -0.29390424 -0.48691791 -0.23385418 -388.98504 0 1160700 -388.98504 -388.98504 -0.36023134 0.384492 -0.70000296 -0.76518306 -388.98504 0 1160800 -388.98504 -388.98504 -0.44127382 -0.14501627 -0.54267001 -0.63613518 -388.98504 0 1160900 -388.98505 -388.98505 -0.014248554 -0.013729654 -0.018412613 -0.010603397 -388.98505 0 1161000 -388.98505 -388.98505 -0.044752794 -0.090205802 -0.026007013 -0.018045569 -388.98505 0 1161100 -388.98505 -388.98505 0.0020913965 0.0020837522 -0.000706649 0.0048970865 -388.98505 0 1161200 -388.98505 -388.98505 1.2855339e-05 1.3609712e-05 1.2858279e-05 1.2098025e-05 -388.98505 0 1161276 -388.98505 -388.98505 3.6013473e-07 5.3959835e-07 3.5860201e-07 1.8220383e-07 -388.98505 0 Loop time of 0.558281 on 1 procs for 944 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.976254267 -388.985045051 -388.985045051 Force two-norm initial, final = 1.03754 8.01724e-10 Force max component initial, final = 0.914632 6.4161e-10 Final line search alpha, max atom move = 1 6.4161e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45179 | 0.45179 | 0.45179 | 0.0 | 80.93 Neigh | 0.029519 | 0.029519 | 0.029519 | 0.0 | 5.29 Comm | 0.019561 | 0.019561 | 0.019561 | 0.0 | 3.50 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.14 Other | | 0.05651 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 91 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161276 -388.8663 -388.8663 418.96861 294.2326 143.44816 819.22508 -388.8663 0 1161300 -388.87526 -388.87526 0.3993125 26.449463 -20.144154 -5.1073715 -388.87526 0 1161400 -388.87616 -388.87616 6.8356917 4.9763436 6.8926066 8.638125 -388.87616 0 1161500 -388.87617 -388.87617 2.816815 0.41561393 7.8438357 0.19099528 -388.87617 0 1161600 -388.87617 -388.87617 1.5386658 1.5129073 3.1626714 -0.059581409 -388.87617 0 1161700 -388.87618 -388.87618 0.12948585 0.047353321 0.20182984 0.1392744 -388.87618 0 1161800 -388.87618 -388.87618 0.002794264 -0.0036453612 0.0024623479 0.0095658052 -388.87618 0 1161900 -388.87618 -388.87618 0.011354204 0.015426145 0.0043087007 0.014327765 -388.87618 0 1162000 -388.87618 -388.87618 6.1390069e-06 -9.3087959e-05 -0.00012086062 0.0002323656 -388.87618 0 1162100 -388.87618 -388.87618 -1.6895717e-08 -4.6255649e-08 -1.6684605e-08 1.2253103e-08 -388.87618 0 1162128 -388.87618 -388.87618 -1.8414165e-09 -5.252584e-09 3.5745326e-09 -3.846198e-09 -388.87618 0 Loop time of 0.501562 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866302333 -388.87617689 -388.87617689 Force two-norm initial, final = 1.10134 2.39094e-11 Force max component initial, final = 0.974004 6.2498e-12 Final line search alpha, max atom move = 1 6.2498e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40469 | 0.40469 | 0.40469 | 0.0 | 80.69 Neigh | 0.027256 | 0.027256 | 0.027256 | 0.0 | 5.43 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 3.58 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.13 Other | | 0.05087 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162128 -388.76353 -388.76353 437.36182 316.37292 161.32669 834.38586 -388.76353 0 1162200 -388.77413 -388.77413 13.190258 10.176402 -0.36486305 29.759234 -388.77413 0 1162300 -388.77423 -388.77423 -1.7378248 -2.943294 0.42784543 -2.6980258 -388.77423 0 1162400 -388.77424 -388.77424 -2.1089336 -0.26996496 -3.0002663 -3.0565694 -388.77424 0 1162500 -388.77424 -388.77424 1.2384478 4.1242307 -2.9171719 2.5082847 -388.77424 0 1162600 -388.77424 -388.77424 0.032060363 0.15540466 -0.069491639 0.010268071 -388.77424 0 1162700 -388.77424 -388.77424 0.0040006267 -0.00040031935 0.0043777621 0.0080244375 -388.77424 0 1162800 -388.77424 -388.77424 0.0041602198 0.00070868764 0.013447902 -0.0016759301 -388.77424 0 1162900 -388.77424 -388.77424 -0.0010965421 -0.001388554 -0.00084659717 -0.0010544752 -388.77424 0 1163000 -388.77424 -388.77424 -1.940947e-08 2.2275249e-08 -5.3570907e-08 -2.6932753e-08 -388.77424 0 1163051 -388.77424 -388.77424 -9.62346e-09 -6.1401631e-09 -1.66215e-08 -6.1087169e-09 -388.77424 0 Loop time of 0.525749 on 1 procs for 923 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.763530642 -388.774244887 -388.774244887 Force two-norm initial, final = 1.12807 2.4472e-11 Force max component initial, final = 0.992731 1.97908e-11 Final line search alpha, max atom move = 1 1.97908e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43062 | 0.43062 | 0.43062 | 0.0 | 81.91 Neigh | 0.021449 | 0.021449 | 0.021449 | 0.0 | 4.08 Comm | 0.019308 | 0.019308 | 0.019308 | 0.0 | 3.67 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.14 Other | | 0.05351 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163051 -388.6754 -388.6754 435.85603 338.66179 168.20139 800.70491 -388.6754 0 1163100 -388.686 -388.686 -12.254882 -2.9550505 -10.338427 -23.471167 -388.686 0 1163200 -388.68635 -388.68635 -4.9337931 1.5166297 -2.6335024 -13.684507 -388.68635 0 1163300 -388.68639 -388.68639 5.0263005 4.4976411 12.463458 -1.8821976 -388.68639 0 1163400 -388.68642 -388.68642 2.6806487 7.7197354 3.2081608 -2.8859501 -388.68642 0 1163500 -388.68646 -388.68646 -3.3199816 -4.3899328 -4.3622293 -1.2077826 -388.68646 0 1163600 -388.68646 -388.68646 -1.5504682 -2.8463543 -1.3966449 -0.40840534 -388.68646 0 1163700 -388.68646 -388.68646 -0.68547213 -1.4170738 -0.86280902 0.22346644 -388.68646 0 1163800 -388.68646 -388.68646 0.35515855 0.28499159 0.2671519 0.51333217 -388.68646 0 1163900 -388.68646 -388.68646 0.13306779 0.11352349 0.17304826 0.1126316 -388.68646 0 1164000 -388.68646 -388.68646 0.095105597 0.13144524 0.1153195 0.038552049 -388.68646 0 1164100 -388.68646 -388.68646 0.091805009 0.07665205 0.061190157 0.13757282 -388.68646 0 1164200 -388.68646 -388.68646 -0.00079195661 -0.00071122374 -0.00063297388 -0.0010316722 -388.68646 0 1164300 -388.68646 -388.68646 -5.5873259e-06 -3.2821358e-06 -5.7083867e-06 -7.7714553e-06 -388.68646 0 1164400 -388.68646 -388.68646 -1.0857392e-07 2.1452028e-07 -6.1121994e-08 -4.7912003e-07 -388.68646 0 1164430 -388.68646 -388.68646 -5.5506555e-09 -8.7789258e-08 3.0968463e-09 6.8040445e-08 -388.68646 0 Loop time of 0.846211 on 1 procs for 1379 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.675400443 -388.686462135 -388.686462135 Force two-norm initial, final = 1.09888 1.4519e-10 Force max component initial, final = 0.953424 1.04625e-10 Final line search alpha, max atom move = 1 1.04625e-10 Iterations, force evaluations = 1379 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66025 | 0.66025 | 0.66025 | 0.0 | 78.02 Neigh | 0.0702 | 0.0702 | 0.0702 | 0.0 | 8.30 Comm | 0.031076 | 0.031076 | 0.031076 | 0.0 | 3.67 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.14 Other | | 0.08333 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 234 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164430 -388.70809 -388.70809 -98.888731 -1.0323037 -91.434006 -204.19988 -388.70809 0 1164500 -388.70886 -388.70886 -1.9711824 -5.4115419 -2.8652286 2.3632232 -388.70886 0 1164600 -388.7089 -388.7089 1.8154958 1.088424 2.7063041 1.6517591 -388.7089 0 1164700 -388.7089 -388.7089 0.014363124 0.0039786836 0.028757257 0.010353431 -388.7089 0 1164800 -388.7089 -388.7089 -0.00010764807 -0.00084949152 0.00058340063 -5.6853303e-05 -388.7089 0 1164900 -388.7089 -388.7089 1.8516382e-09 -6.8775267e-08 -1.7475202e-07 2.490822e-07 -388.7089 0 1165000 -388.7089 -388.7089 -7.1184499e-09 -1.16762e-08 -4.5912829e-09 -5.0878674e-09 -388.7089 0 1165100 -388.7089 -388.7089 -3.6023854e-09 1.0320213e-09 -1.1429697e-08 -4.094809e-10 -388.7089 0 1165200 -388.7089 -388.7089 -9.641258e-09 -1.3465023e-08 -5.6729125e-09 -9.7858387e-09 -388.7089 0 1165231 -388.7089 -388.7089 -3.7829161e-10 3.7699683e-10 -3.0108033e-10 -1.2107913e-09 -388.7089 0 Loop time of 0.459014 on 1 procs for 801 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70808669 -388.708903277 -388.708903277 Force two-norm initial, final = 0.275663 1.78178e-12 Force max component initial, final = 0.243366 1.44309e-12 Final line search alpha, max atom move = 1 1.44309e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37672 | 0.37672 | 0.37672 | 0.0 | 82.07 Neigh | 0.017117 | 0.017117 | 0.017117 | 0.0 | 3.73 Comm | 0.016341 | 0.016341 | 0.016341 | 0.0 | 3.56 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.14 Other | | 0.04808 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 53 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 : 1165231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165231 -388.62697 -388.62697 382.08998 314.44622 128.46352 703.36021 -388.62697 0 1165300 -388.63654 -388.63654 43.104732 7.259134 36.466368 85.588694 -388.63654 0 1165400 -388.63675 -388.63675 -1.4667811 -1.4886488 -2.5513532 -0.36034124 -388.63675 0 1165500 -388.63675 -388.63675 -1.0872809 -1.5911703 -0.10546195 -1.5652104 -388.63675 0 1165600 -388.63675 -388.63675 0.33818252 0.23110795 0.3108129 0.47262671 -388.63675 0 1165700 -388.63675 -388.63675 -0.046140699 0.040823967 -0.11132358 -0.067922483 -388.63675 0 1165800 -388.63675 -388.63675 0.000581983 0.0017324048 -0.00044439904 0.00045794324 -388.63675 0 1165900 -388.63675 -388.63675 2.8627703e-05 3.1109194e-05 2.7294499e-05 2.7479416e-05 -388.63675 0 1166000 -388.63675 -388.63675 -4.1388592e-08 -6.4729066e-08 -7.7041261e-08 1.7604552e-08 -388.63675 0 1166025 -388.63675 -388.63675 6.3784177e-09 -2.0913208e-07 2.2089781e-07 7.3695186e-09 -388.63675 0 Loop time of 0.500781 on 1 procs for 794 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626967394 -388.636752098 -388.636752098 Force two-norm initial, final = 0.967545 3.66527e-10 Force max component initial, final = 0.838062 2.63478e-10 Final line search alpha, max atom move = 1 2.63478e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40068 | 0.40068 | 0.40068 | 0.0 | 80.01 Neigh | 0.029515 | 0.029515 | 0.029515 | 0.0 | 5.89 Comm | 0.018096 | 0.018096 | 0.018096 | 0.0 | 3.61 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.13 Other | | 0.05168 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166025 -388.57546 -388.57546 350.83885 350.28799 89.12253 613.10603 -388.57546 0 1166100 -388.58709 -388.58709 -37.010068 46.412762 -117.08376 -40.359201 -388.58709 0 1166200 -388.58792 -388.58792 -11.725757 -17.264308 -6.6066547 -11.306308 -388.58792 0 1166300 -388.58806 -388.58806 -11.592224 -19.009697 -6.094415 -9.6725607 -388.58806 0 1166400 -388.58811 -388.58811 11.971543 9.2654332 13.654661 12.994537 -388.58811 0 1166500 -388.58817 -388.58817 2.3475597 1.2434844 3.5945962 2.2045984 -388.58817 0 1166600 -388.58818 -388.58818 1.1922667 1.7978144 0.6137877 1.1651981 -388.58818 0 1166700 -388.58818 -388.58818 0.55773148 1.1959794 -0.097780024 0.57499512 -388.58818 0 1166800 -388.58818 -388.58818 -0.077270217 0.00058087503 -0.16470119 -0.067690334 -388.58818 0 1166900 -388.58818 -388.58818 -0.07199686 -0.02483332 -0.11729718 -0.073860079 -388.58818 0 1167000 -388.58818 -388.58818 -0.10865535 -0.2855448 0.1215849 -0.16200614 -388.58818 0 1167100 -388.58818 -388.58818 -0.29078877 -0.3513703 -0.26923174 -0.25176428 -388.58818 0 1167200 -388.58818 -388.58818 0.0037432898 -0.0051074615 0.00054024807 0.015797083 -388.58818 0 1167222 -388.58818 -388.58818 0.0022008898 0.0009759985 0.0021374962 0.0034891747 -388.58818 0 Loop time of 0.726589 on 1 procs for 1197 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575464688 -388.588179707 -388.588179707 Force two-norm initial, final = 0.878181 5.08802e-06 Force max component initial, final = 0.731193 4.15961e-06 Final line search alpha, max atom move = 1 4.15961e-06 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58683 | 0.58683 | 0.58683 | 0.0 | 80.76 Neigh | 0.039895 | 0.039895 | 0.039895 | 0.0 | 5.49 Comm | 0.025478 | 0.025478 | 0.025478 | 0.0 | 3.51 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.03 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.14 Other | | 0.07317 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167222 -388.5594 -388.5594 327.78907 392.1162 73.201902 518.04911 -388.5594 0 1167300 -388.57287 -388.57287 -71.245046 -139.82032 27.934877 -101.84969 -388.57287 0 1167400 -388.57334 -388.57334 -12.697534 -12.125727 -19.428799 -6.538075 -388.57334 0 1167500 -388.57339 -388.57339 -9.7794835 -3.9668341 -11.381268 -13.990349 -388.57339 0 1167600 -388.57347 -388.57347 10.267195 17.028455 13.688711 0.084419732 -388.57347 0 1167700 -388.57349 -388.57349 1.9244075 -0.43643549 2.880643 3.329015 -388.57349 0 1167800 -388.57349 -388.57349 2.2465979 2.1985921 2.4033421 2.1378595 -388.57349 0 1167900 -388.57349 -388.57349 0.86986145 0.91118006 0.83105237 0.8673519 -388.57349 0 1168000 -388.57349 -388.57349 0.023895179 0.01489006 0.02570533 0.031090148 -388.57349 0 1168100 -388.57349 -388.57349 0.0032756774 0.0025568474 0.0040542612 0.0032159237 -388.57349 0 1168200 -388.57349 -388.57349 0.00029762784 0.00024978149 0.00035373632 0.00028936572 -388.57349 0 1168300 -388.57349 -388.57349 8.0885811e-06 5.1098481e-06 7.2664405e-06 1.1889455e-05 -388.57349 0 1168400 -388.57349 -388.57349 3.3464499e-08 2.4439657e-08 4.8793052e-08 2.7160787e-08 -388.57349 0 1168426 -388.57349 -388.57349 1.4014606e-09 3.822582e-09 -1.6611373e-09 2.0429372e-09 -388.57349 0 Loop time of 0.760526 on 1 procs for 1204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.559403385 -388.573490147 -388.573490147 Force two-norm initial, final = 0.799927 1.48686e-11 Force max component initial, final = 0.61876 4.57309e-12 Final line search alpha, max atom move = 1 4.57309e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57673 | 0.57673 | 0.57673 | 0.0 | 75.83 Neigh | 0.082918 | 0.082918 | 0.082918 | 0.0 | 10.90 Comm | 0.028294 | 0.028294 | 0.028294 | 0.0 | 3.72 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.13 Other | | 0.0714 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 275 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168426 -388.57234 -388.57234 282.74258 333.28212 80.106572 434.83904 -388.57234 0 1168500 -388.57866 -388.57866 3.3248439 3.2866591 2.9922658 3.6956068 -388.57866 0 1168600 -388.57872 -388.57872 -0.73451788 1.4586806 -0.19973508 -3.4624992 -388.57872 0 1168700 -388.57873 -388.57873 0.44999261 -2.1118448 0.83354603 2.6282766 -388.57873 0 1168800 -388.57873 -388.57873 -0.075725848 -0.086392811 0.074012491 -0.21479722 -388.57873 0 1168900 -388.57873 -388.57873 0.070354855 0.063027836 0.09031231 0.057724418 -388.57873 0 1169000 -388.57873 -388.57873 0.029101073 0.036337054 0.004197043 0.04676912 -388.57873 0 1169100 -388.57873 -388.57873 -0.0043245199 0.0050824614 0.18993763 -0.20799366 -388.57873 0 1169200 -388.57873 -388.57873 -0.0046657519 0.0059525206 0.0026340477 -0.022583824 -388.57873 0 1169300 -388.57873 -388.57873 4.3867229e-06 -7.8568669e-06 -0.00011895639 0.00013997343 -388.57873 0 1169400 -388.57873 -388.57873 2.9068759e-07 1.131196e-06 2.5043994e-06 -2.7635326e-06 -388.57873 0 1169500 -388.57873 -388.57873 5.3299546e-07 3.4996293e-07 7.8553782e-07 4.6348563e-07 -388.57873 0 1169600 -388.57873 -388.57873 -2.0337919e-09 -1.2712631e-09 -2.7950073e-09 -2.0351053e-09 -388.57873 0 1169606 -388.57873 -388.57873 -7.323393e-09 -7.5493324e-09 -5.0959364e-09 -9.3249103e-09 -388.57873 0 Loop time of 0.761773 on 1 procs for 1180 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57233947 -388.578726427 -388.578726427 Force two-norm initial, final = 0.674276 1.62426e-11 Force max component initial, final = 0.520299 1.11579e-11 Final line search alpha, max atom move = 1 1.11579e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61901 | 0.61901 | 0.61901 | 0.0 | 81.26 Neigh | 0.03049 | 0.03049 | 0.03049 | 0.0 | 4.00 Comm | 0.027228 | 0.027228 | 0.027228 | 0.0 | 3.57 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.14 Other | | 0.08375 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 89 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169606 -388.58671 -388.58671 169.88803 196.06067 56.39276 257.21065 -388.58671 0 1169700 -388.58854 -388.58854 -6.4213736 -4.4029288 -8.7153939 -6.145798 -388.58854 0 1169800 -388.58855 -388.58855 2.4511538 2.7292729 2.8982139 1.7259745 -388.58855 0 1169900 -388.58855 -388.58855 0.0047518168 0.71089461 0.017647945 -0.71428711 -388.58855 0 1170000 -388.58856 -388.58856 0.80116975 1.5272804 0.2482302 0.62799865 -388.58856 0 1170100 -388.58856 -388.58856 0.26673346 0.68804212 0.0012491982 0.11090907 -388.58856 0 1170200 -388.58856 -388.58856 0.045029421 0.016286033 0.062445708 0.056356523 -388.58856 0 1170300 -388.58856 -388.58856 0.022986803 0.063019424 -0.0069131103 0.012854094 -388.58856 0 1170400 -388.58856 -388.58856 -0.0001856306 -0.0011419963 0.0020766819 -0.0014915774 -388.58856 0 1170500 -388.58856 -388.58856 1.0739894e-08 1.5569402e-07 -7.0137331e-08 -5.3337005e-08 -388.58856 0 1170600 -388.58856 -388.58856 2.0207123e-07 2.2088344e-07 1.7324442e-07 2.1208584e-07 -388.58856 0 1170700 -388.58856 -388.58856 -2.5762245e-09 -3.2137144e-09 -2.953404e-09 -1.561555e-09 -388.58856 0 1170739 -388.58856 -388.58856 2.803451e-09 6.1237613e-09 1.1302854e-09 1.1563063e-09 -388.58856 0 Loop time of 0.664313 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.58671073 -388.588556056 -388.588556056 Force two-norm initial, final = 0.399648 7.68368e-12 Force max component initial, final = 0.308122 7.3394e-12 Final line search alpha, max atom move = 1 7.3394e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55006 | 0.55006 | 0.55006 | 0.0 | 82.80 Neigh | 0.018181 | 0.018181 | 0.018181 | 0.0 | 2.74 Comm | 0.02325 | 0.02325 | 0.02325 | 0.0 | 3.50 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.03 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.15 Other | | 0.07164 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170739 -388.59334 -388.59334 47.968432 63.619678 23.238853 57.046766 -388.59334 0 1170800 -388.59346 -388.59346 2.3382835 -6.6911332 14.099912 -0.39392864 -388.59346 0 1170900 -388.59347 -388.59347 -0.38474106 -0.71193169 -0.26938979 -0.1729017 -388.59347 0 1171000 -388.59347 -388.59347 -0.60885722 -0.28030526 -1.1697776 -0.37648879 -388.59347 0 1171100 -388.59347 -388.59347 -1.2128939 -1.2698983 -1.1127739 -1.2560095 -388.59347 0 1171200 -388.59347 -388.59347 0.00025082244 -0.0021200719 0.0077755509 -0.0049030117 -388.59347 0 1171300 -388.59347 -388.59347 -0.00079027206 -0.00046215576 -0.0013843369 -0.00052432348 -388.59347 0 1171327 -388.59347 -388.59347 7.4513769e-07 2.2522496e-06 -8.5632054e-06 8.5463689e-06 -388.59347 0 Loop time of 0.354189 on 1 procs for 588 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.593339787 -388.593467204 -388.593467204 Force two-norm initial, final = 0.108582 6.75748e-08 Force max component initial, final = 0.0762586 1.60233e-08 Final line search alpha, max atom move = 1 1.60233e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29564 | 0.29564 | 0.29564 | 0.0 | 83.47 Neigh | 0.0031111 | 0.0031111 | 0.0031111 | 0.0 | 0.88 Comm | 0.012069 | 0.012069 | 0.012069 | 0.0 | 3.41 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.14 Other | | 0.04275 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1171327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171327 -388.59115 -388.59115 -45.281103 -35.686229 -14.809814 -85.347265 -388.59115 0 1171400 -388.59127 -388.59127 2.5514422 0.19543579 5.5944242 1.8644665 -388.59127 0 1171500 -388.59127 -388.59127 0.62977362 0.43895322 0.96739939 0.48296825 -388.59127 0 1171600 -388.59128 -388.59128 0.36470527 -0.42188617 1.1604422 0.35555973 -388.59128 0 1171700 -388.59128 -388.59128 -0.1780389 -0.08460482 -1.8981165 1.4486046 -388.59128 0 1171800 -388.59128 -388.59128 -0.18468242 -0.38674325 -0.20446709 0.037163074 -388.59128 0 1171900 -388.59128 -388.59128 0.0013241286 -0.0005375691 0.00043918243 0.0040707724 -388.59128 0 1172000 -388.59128 -388.59128 0.00024731574 0.0065790517 -0.0016812629 -0.0041558415 -388.59128 0 1172100 -388.59128 -388.59128 1.6706161e-05 2.9059222e-05 6.5318117e-06 1.452745e-05 -388.59128 0 1172200 -388.59128 -388.59128 -9.9680159e-08 -1.2800221e-07 -1.0982975e-07 -6.120852e-08 -388.59128 0 1172300 -388.59128 -388.59128 -1.1586974e-09 -1.881589e-09 -1.4997799e-10 -1.4445252e-09 -388.59128 0 1172327 -388.59128 -388.59128 2.9988415e-09 5.7716504e-09 2.8491998e-09 3.7567438e-10 -388.59128 0 Loop time of 0.773549 on 1 procs for 1000 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.591149341 -388.591276606 -388.591276606 Force two-norm initial, final = 0.113618 8.04543e-12 Force max component initial, final = 0.102318 6.91833e-12 Final line search alpha, max atom move = 1 6.91833e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64673 | 0.64673 | 0.64673 | 0.0 | 83.61 Neigh | 0.01166 | 0.01166 | 0.01166 | 0.0 | 1.51 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 3.37 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.14 Other | | 0.08782 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1172327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172327 -388.5822 -388.5822 -129.24348 -127.25928 -49.258863 -211.2123 -388.5822 0 1172400 -388.58328 -388.58328 -2.6380835 -3.6093939 -1.3952786 -2.9095781 -388.58328 0 1172500 -388.58329 -388.58329 -2.2266372 -1.2204937 -2.7260122 -2.7334058 -388.58329 0 1172600 -388.5833 -388.5833 -2.5242441 -4.4532497 -0.23490548 -2.8845772 -388.5833 0 1172700 -388.5833 -388.5833 -0.063152314 -0.049131297 -0.072153673 -0.068171971 -388.5833 0 1172800 -388.5833 -388.5833 -0.0074140244 -0.0061139248 -0.013111264 -0.0030168848 -388.5833 0 1172858 -388.5833 -388.5833 -4.4603096e-05 3.5423924e-05 -7.0623667e-05 -9.8609545e-05 -388.5833 0 Loop time of 0.604655 on 1 procs for 531 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 = -388.582202452 -388.583298549 -388.583298549 Force two-norm initial, final = 0.306083 4.60123e-07 Force max component initial, final = 0.253172 1.18195e-07 Final line search alpha, max atom move = 1 1.18195e-07 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49757 | 0.49757 | 0.49757 | 0.0 | 82.29 Neigh | 0.021595 | 0.021595 | 0.021595 | 0.0 | 3.57 Comm | 0.031116 | 0.031116 | 0.031116 | 0.0 | 5.15 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.05366 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172858 -388.57216 -388.57216 -247.6454 -289.82159 -89.914122 -363.20049 -388.57216 0 1172900 -388.57552 -388.57552 86.060043 117.04206 12.067549 129.07052 -388.57552 0 1173000 -388.57594 -388.57594 4.3469296 3.3782179 3.0384155 6.6241554 -388.57594 0 1173100 -388.57595 -388.57595 2.574708 3.1812607 0.72147608 3.8213871 -388.57595 0 1173200 -388.57596 -388.57596 3.0327189 4.0721037 2.4024754 2.6235775 -388.57596 0 1173300 -388.57596 -388.57596 0.32833666 0.80774404 -0.083506242 0.26077218 -388.57596 0 1173400 -388.57596 -388.57596 0.20772893 -0.10084067 0.44483312 0.27919435 -388.57596 0 1173500 -388.57596 -388.57596 0.018281908 0.026277497 0.012938863 0.015629365 -388.57596 0 1173600 -388.57596 -388.57596 0.0013349508 -0.0068292859 0.0067730454 0.0040610928 -388.57596 0 1173700 -388.57596 -388.57596 3.5787471e-05 0.00012542149 -7.8252126e-05 6.0193047e-05 -388.57596 0 1173760 -388.57596 -388.57596 1.5976702e-07 3.4750267e-07 6.6034385e-07 -5.2854547e-07 -388.57596 0 Loop time of 1.15077 on 1 procs for 902 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.572162454 -388.575963912 -388.575963912 Force two-norm initial, final = 0.575494 8.07205e-09 Force max component initial, final = 0.435156 2.18414e-09 Final line search alpha, max atom move = 1 2.18414e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95214 | 0.95214 | 0.95214 | 0.0 | 82.74 Neigh | 0.027887 | 0.027887 | 0.027887 | 0.0 | 2.42 Comm | 0.045815 | 0.045815 | 0.045815 | 0.0 | 3.98 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.08 Other | | 0.1239 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173760 -388.57225 -388.57225 -336.0296 -380.69403 -115.84227 -511.55251 -388.57225 0 1173800 -388.581 -388.581 -50.680392 -14.157639 -85.141665 -52.741872 -388.581 0 1173900 -388.5825 -388.5825 12.088977 30.039388 25.076812 -18.849269 -388.5825 0 1174000 -388.58254 -388.58254 1.160208 0.64274719 0.47995591 2.357921 -388.58254 0 1174100 -388.58254 -388.58254 0.24628749 0.66699849 0.04053759 0.031326406 -388.58254 0 1174200 -388.58254 -388.58254 0.071002942 0.09935937 0.11898141 -0.0053319535 -388.58254 0 1174299 -388.58254 -388.58254 -0.02376084 -0.012940752 -0.02633066 -0.032011109 -388.58254 0 Loop time of 0.599592 on 1 procs for 539 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57225208 -388.58254412 -388.58254412 Force two-norm initial, final = 0.788723 6.35068e-05 Force max component initial, final = 0.612355 3.83242e-05 Final line search alpha, max atom move = 1 3.83242e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49177 | 0.49177 | 0.49177 | 0.0 | 82.02 Neigh | 0.037095 | 0.037095 | 0.037095 | 0.0 | 6.19 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 2.38 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.09 Other | | 0.05584 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14510 ave 14510 max 14510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14510 Ave neighs/atom = 125.086 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174299 -388.60373 -388.60373 -364.78828 -397.12923 -112.67567 -584.55995 -388.60373 0 1174300 -388.60391 -388.60391 79.389198 64.062143 249.3595 -75.254044 -388.60391 0 1174400 -388.6198 -388.6198 81.41827 78.56925 136.22197 29.463595 -388.6198 0 1174500 -388.62021 -388.62021 7.7326884 30.83701 -9.8898541 2.2509094 -388.62021 0 1174600 -388.62022 -388.62022 3.2203933 4.6984782 5.2756584 -0.31295664 -388.62022 0 1174700 -388.62023 -388.62023 0.38504708 0.84516836 -0.33965832 0.6496312 -388.62023 0 1174800 -388.62023 -388.62023 0.012833943 0.077978988 0.086579479 -0.12605664 -388.62023 0 1174900 -388.62023 -388.62023 0.0031483093 -0.017700063 -0.026631762 0.053776753 -388.62023 0 1175000 -388.62023 -388.62023 0.058745819 0.090010574 0.1111162 -0.024889316 -388.62023 0 1175100 -388.62023 -388.62023 -0.012097861 -0.0095309377 -0.0067434906 -0.020019155 -388.62023 0 1175200 -388.62023 -388.62023 -0.00014729178 -0.00017381201 0.00043550971 -0.00070357303 -388.62023 0 1175300 -388.62023 -388.62023 -1.9241568e-05 -3.4399232e-05 8.2895605e-05 -0.00010622108 -388.62023 0 1175400 -388.62023 -388.62023 -1.3605331e-07 -5.188185e-07 2.6985885e-07 -1.5920027e-07 -388.62023 0 1175403 -388.62023 -388.62023 -4.1317349e-07 -1.3781009e-07 4.2018538e-07 -1.5218958e-06 -388.62023 0 Loop time of 0.900627 on 1 procs for 1104 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603728518 -388.620234531 -388.620234531 Force two-norm initial, final = 0.8747 1.95512e-09 Force max component initial, final = 0.698611 1.81961e-09 Final line search alpha, max atom move = 1 1.81961e-09 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71461 | 0.71461 | 0.71461 | 0.0 | 79.35 Neigh | 0.058121 | 0.058121 | 0.058121 | 0.0 | 6.45 Comm | 0.026917 | 0.026917 | 0.026917 | 0.0 | 2.99 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.11 Other | | 0.09983 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 169 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175403 -388.67532 -388.67532 -352.69318 -329.60511 -118.38892 -610.08552 -388.67532 0 1175500 -388.68628 -388.68628 -14.999209 -9.2379045 -12.793897 -22.965826 -388.68628 0 1175600 -388.6866 -388.6866 1.4630552 0.7060587 10.434346 -6.7512395 -388.6866 0 1175700 -388.68662 -388.68662 -0.19650372 -0.23206497 -0.1958649 -0.16158129 -388.68662 0 1175800 -388.68662 -388.68662 0.0019934976 0.0081163823 0.0064263729 -0.0085622625 -388.68662 0 1175900 -388.68662 -388.68662 -7.827042e-05 -6.7765632e-05 -7.3806211e-05 -9.3239416e-05 -388.68662 0 1176000 -388.68662 -388.68662 4.5956501e-07 1.2753899e-06 2.6051075e-07 -1.5720562e-07 -388.68662 0 1176100 -388.68662 -388.68662 -4.7432613e-08 -1.6076563e-08 -3.824843e-08 -8.7972845e-08 -388.68662 0 1176200 -388.68662 -388.68662 1.4208318e-10 -3.493531e-09 -1.2924105e-09 5.2121911e-09 -388.68662 0 1176219 -388.68662 -388.68662 3.4455664e-10 -2.9446592e-10 -3.0997638e-10 1.6381122e-09 -388.68662 0 Loop time of 0.664191 on 1 procs for 816 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.67532008 -388.686621605 -388.686621605 Force two-norm initial, final = 0.866075 2.83201e-12 Force max component initial, final = 0.727845 1.95462e-12 Final line search alpha, max atom move = 1 1.95462e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51531 | 0.51531 | 0.51531 | 0.0 | 77.58 Neigh | 0.065704 | 0.065704 | 0.065704 | 0.0 | 9.89 Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 3.05 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.10 Other | | 0.06208 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176219 -388.76107 -388.76107 -392.62671 -314.11712 -158.39044 -705.37256 -388.76107 0 1176300 -388.77081 -388.77081 1.4184574 -16.088981 -37.030509 57.374861 -388.77081 0 1176400 -388.77164 -388.77164 3.919613 10.906159 1.7432652 -0.89058487 -388.77164 0 1176500 -388.77169 -388.77169 -0.30264971 -0.20373737 -0.32490617 -0.37930557 -388.77169 0 1176600 -388.77169 -388.77169 -0.051188914 -0.088723568 -0.12668957 0.061846394 -388.77169 0 1176700 -388.77169 -388.77169 -0.10980472 -0.17889318 -0.06613175 -0.084389223 -388.77169 0 1176800 -388.77169 -388.77169 -0.002662692 -0.0065914951 0.0033155081 -0.004712089 -388.77169 0 1176900 -388.77169 -388.77169 -0.0016549422 -0.0022258043 -0.0012994959 -0.0014395264 -388.77169 0 1177000 -388.77169 -388.77169 8.9257857e-08 -1.5291293e-06 -4.7673914e-07 2.273642e-06 -388.77169 0 1177100 -388.77169 -388.77169 4.8359498e-10 1.8767387e-09 2.1064351e-09 -2.5323889e-09 -388.77169 0 1177200 -388.77169 -388.77169 5.2344049e-10 -1.9796082e-09 2.7106098e-09 8.3931989e-10 -388.77169 0 1177268 -388.77169 -388.77169 -5.4844737e-10 -3.9256288e-10 -5.9891813e-10 -6.5386111e-10 -388.77169 0 Loop time of 0.949059 on 1 procs for 1049 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 = -388.761067438 -388.771689681 -388.771689681 Force two-norm initial, final = 0.973263 1.61184e-12 Force max component initial, final = 0.840656 7.79286e-13 Final line search alpha, max atom move = 1 7.79286e-13 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76293 | 0.76293 | 0.76293 | 0.0 | 80.39 Neigh | 0.058676 | 0.058676 | 0.058676 | 0.0 | 6.18 Comm | 0.026472 | 0.026472 | 0.026472 | 0.0 | 2.79 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.10 Other | | 0.09982 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 159 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177268 -388.86322 -388.86322 -458.32083 -338.06786 -169.04092 -867.85371 -388.86322 0 1177300 -388.87448 -388.87448 -4.263776 0.015290634 -32.518358 19.71174 -388.87448 0 1177400 -388.87553 -388.87553 2.5518729 2.8134222 3.2882533 1.5539432 -388.87553 0 1177500 -388.87555 -388.87555 -3.0638741 -3.6397142 -3.7729182 -1.7789899 -388.87555 0 1177600 -388.87555 -388.87555 0.034871856 -0.22980105 0.20760116 0.12681546 -388.87555 0 1177700 -388.87555 -388.87555 -0.00016088607 -0.00054640228 0.0013398265 -0.0012760824 -388.87555 0 1177728 -388.87555 -388.87555 -5.8789181e-06 1.4118161e-05 1.8670971e-05 -5.0425887e-05 -388.87555 0 Loop time of 0.538968 on 1 procs for 460 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.863218836 -388.875549754 -388.875549754 Force two-norm initial, final = 1.16555 2.79773e-07 Force max component initial, final = 1.03334 6.32135e-08 Final line search alpha, max atom move = 1 6.32135e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43963 | 0.43963 | 0.43963 | 0.0 | 81.57 Neigh | 0.040659 | 0.040659 | 0.040659 | 0.0 | 7.54 Comm | 0.01286 | 0.01286 | 0.01286 | 0.0 | 2.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.08 Other | | 0.04528 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177728 -388.9816 -388.9816 -463.10072 -313.29921 -149.08745 -926.9155 -388.9816 0 1177800 -388.99341 -388.99341 0.11543844 2.2468186 -0.29786197 -1.6026413 -388.99341 0 1177900 -388.99354 -388.99354 -1.0412544 2.1619354 -5.3975189 0.11182022 -388.99354 0 1178000 -388.99354 -388.99354 -0.44242963 -0.84053997 0.036103737 -0.52285266 -388.99354 0 1178100 -388.99355 -388.99355 -1.5721167 -1.2316284 -2.456242 -1.0284797 -388.99355 0 1178200 -388.99355 -388.99355 -0.10103192 -0.24157821 0.044998624 -0.10651618 -388.99355 0 1178300 -388.99355 -388.99355 -0.31913099 -0.39075562 -0.098795789 -0.46784157 -388.99355 0 1178400 -388.99355 -388.99355 -0.28156968 -0.51077118 -0.10813163 -0.22580624 -388.99355 0 1178500 -388.99355 -388.99355 0.23355514 0.20571417 0.2186709 0.27628035 -388.99355 0 1178600 -388.99355 -388.99355 0.0025119295 -0.00045147507 0.0057731991 0.0022140644 -388.99355 0 1178700 -388.99355 -388.99355 2.1730463e-06 3.133601e-06 1.4558713e-06 1.9296665e-06 -388.99355 0 1178800 -388.99355 -388.99355 3.6583429e-07 3.026311e-07 4.1181272e-07 3.8305904e-07 -388.99355 0 1178900 -388.99355 -388.99355 1.5628754e-08 5.7986624e-08 -1.7982658e-08 6.8822973e-09 -388.99355 0 1179000 -388.99355 -388.99355 4.5818786e-09 3.7011369e-09 6.3064106e-09 3.7380883e-09 -388.99355 0 1179093 -388.99355 -388.99355 -7.0732379e-11 -3.6996322e-09 1.1788733e-09 2.3085617e-09 -388.99355 0 Loop time of 1.09062 on 1 procs for 1365 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.981600647 -388.993545722 -388.993545722 Force two-norm initial, final = 1.21859 5.42619e-12 Force max component initial, final = 1.10264 4.39693e-12 Final line search alpha, max atom move = 1 4.39693e-12 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91539 | 0.91539 | 0.91539 | 0.0 | 83.93 Neigh | 0.030935 | 0.030935 | 0.030935 | 0.0 | 2.84 Comm | 0.030178 | 0.030178 | 0.030178 | 0.0 | 2.77 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.016909 | 0.016909 | 0.016909 | 0.0 | 1.55 Other | | 0.09699 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179093 -389.10729 -389.10729 -448.64458 -269.34084 -123.36579 -953.22712 -389.10729 0 1179100 -389.11481 -389.11481 -26.603456 -10.181322 -14.427544 -55.201503 -389.11481 0 1179200 -389.11862 -389.11862 18.28941 38.791064 -18.172444 34.249609 -389.11862 0 1179300 -389.11864 -389.11864 0.41986077 1.5438833 0.69375068 -0.97805166 -389.11864 0 1179400 -389.11865 -389.11865 -0.14804946 0.10017594 -0.95290394 0.40857962 -389.11865 0 1179500 -389.11865 -389.11865 -0.029936459 -0.032413797 -0.029695549 -0.027700031 -389.11865 0 1179600 -389.11865 -389.11865 -0.001303293 -0.0019218407 -0.0038046956 0.0018166573 -389.11865 0 1179678 -389.11865 -389.11865 -4.6255262e-06 -1.9239089e-05 -8.5971272e-06 1.3959638e-05 -389.11865 0 Loop time of 0.416753 on 1 procs for 585 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107292653 -389.118651689 -389.118651689 Force two-norm initial, final = 1.2288 6.36012e-08 Force max component initial, final = 1.13299 2.28467e-08 Final line search alpha, max atom move = 1 2.28467e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32188 | 0.32188 | 0.32188 | 0.0 | 77.24 Neigh | 0.037282 | 0.037282 | 0.037282 | 0.0 | 8.95 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 3.59 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.12 Other | | 0.04203 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 112 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179678 -389.23248 -389.23248 -393.32234 -200.12314 -110.35861 -869.48526 -389.23248 0 1179700 -389.24048 -389.24048 -16.123475 -21.041424 -20.585873 -6.7431269 -389.24048 0 1179800 -389.24159 -389.24159 5.4661005 6.2437532 4.3162198 5.8383284 -389.24159 0 1179900 -389.24161 -389.24161 1.6233023 1.9624462 2.3326783 0.57478258 -389.24161 0 1180000 -389.24161 -389.24161 0.16522128 -0.11694029 0.11967769 0.49292644 -389.24161 0 1180100 -389.24161 -389.24161 0.056850765 0.19922581 -0.0095669217 -0.019106596 -389.24161 0 1180200 -389.24161 -389.24161 0.024450963 0.1343108 -0.0099774937 -0.05098042 -389.24161 0 1180300 -389.24161 -389.24161 0.0057305878 0.16137281 -0.0061315219 -0.13804952 -389.24161 0 1180400 -389.24161 -389.24161 -0.0097748598 -0.17092682 -0.066137703 0.20773994 -389.24161 0 1180500 -389.24161 -389.24161 -0.00011745478 -0.00013764717 -0.00017150073 -4.3216451e-05 -389.24161 0 1180600 -389.24161 -389.24161 -1.1670057e-07 5.3359922e-07 1.9255102e-07 -1.0762519e-06 -389.24161 0 1180650 -389.24161 -389.24161 -2.4171957e-08 -1.0433722e-08 -4.0976078e-08 -2.1106072e-08 -389.24161 0 Loop time of 0.807483 on 1 procs for 972 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232477617 -389.241608662 -389.241608662 Force two-norm initial, final = 1.11031 5.96104e-11 Force max component initial, final = 1.03268 4.86388e-11 Final line search alpha, max atom move = 1 4.86388e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63537 | 0.63537 | 0.63537 | 0.0 | 78.69 Neigh | 0.036944 | 0.036944 | 0.036944 | 0.0 | 4.58 Comm | 0.022875 | 0.022875 | 0.022875 | 0.0 | 2.83 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.11 Other | | 0.1112 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 108 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180650 -389.34442 -389.34442 -296.25017 -87.340956 -81.238237 -720.17132 -389.34442 0 1180700 -389.35057 -389.35057 32.188196 5.2992502 49.042726 42.222612 -389.35057 0 1180800 -389.35073 -389.35073 0.13883959 1.0087617 0.955642 -1.5478849 -389.35073 0 1180900 -389.35074 -389.35074 -1.199522 -0.56980594 -2.2960167 -0.73274334 -389.35074 0 1181000 -389.35074 -389.35074 -1.3174522 -3.0300317 -1.0500111 0.12768621 -389.35074 0 1181100 -389.35074 -389.35074 0.039832684 0.068988139 0.021787394 0.028722519 -389.35074 0 1181200 -389.35074 -389.35074 0.00059222541 0.00068606692 0.00049212668 0.00059848263 -389.35074 0 1181300 -389.35074 -389.35074 3.2278128e-05 5.4615561e-05 8.6640494e-06 3.3554774e-05 -389.35074 0 1181400 -389.35074 -389.35074 1.7564436e-09 5.9259493e-08 -3.2663255e-08 -2.1326907e-08 -389.35074 0 1181500 -389.35074 -389.35074 2.1087984e-09 2.0389081e-09 9.6314292e-10 3.3243443e-09 -389.35074 0 1181570 -389.35074 -389.35074 -9.2528423e-09 4.0931381e-09 -1.1914635e-08 -1.993703e-08 -389.35074 0 Loop time of 1.23186 on 1 procs for 920 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344417897 -389.350741782 -389.350741782 Force two-norm initial, final = 0.904951 2.83328e-11 Force max component initial, final = 0.854847 2.36714e-11 Final line search alpha, max atom move = 1 2.36714e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 87.10 Neigh | 0.035004 | 0.035004 | 0.035004 | 0.0 | 2.84 Comm | 0.038599 | 0.038599 | 0.038599 | 0.0 | 3.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.08 Other | | 0.08419 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181570 -389.43142 -389.43142 -199.53719 5.8182168 -57.954793 -546.47498 -389.43142 0 1181600 -389.43504 -389.43504 43.198915 84.399351 35.706763 9.4906326 -389.43504 0 1181700 -389.43525 -389.43525 -0.08526976 0.13203461 -0.019480854 -0.36836303 -389.43525 0 1181800 -389.43525 -389.43525 -0.42263168 0.5763293 -1.2435208 -0.60070354 -389.43525 0 1181900 -389.43525 -389.43525 -0.21387257 -0.33298412 -0.086427304 -0.22220629 -389.43525 0 1182000 -389.43525 -389.43525 0.00021082168 -0.079411433 0.092088063 -0.012044165 -389.43525 0 1182100 -389.43525 -389.43525 -6.5016362e-05 -0.0005886758 8.6910059e-05 0.00030671665 -389.43525 0 1182200 -389.43525 -389.43525 1.864358e-07 1.0764069e-06 -2.906232e-07 -2.2647627e-07 -389.43525 0 1182300 -389.43525 -389.43525 9.8497033e-09 3.8520234e-09 6.8031334e-09 1.8893953e-08 -389.43525 0 1182341 -389.43525 -389.43525 2.1490781e-09 2.2406967e-09 2.184713e-09 2.0218247e-09 -389.43525 0 Loop time of 0.960842 on 1 procs for 771 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431419055 -389.435246812 -389.435246812 Force two-norm initial, final = 0.682968 5.14995e-12 Force max component initial, final = 0.648407 2.65712e-12 Final line search alpha, max atom move = 1 2.65712e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79063 | 0.79063 | 0.79063 | 0.0 | 82.28 Neigh | 0.049484 | 0.049484 | 0.049484 | 0.0 | 5.15 Comm | 0.030769 | 0.030769 | 0.030769 | 0.0 | 3.20 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.09 Other | | 0.08898 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182341 -389.48671 -389.48671 -112.39998 38.532435 -19.940159 -355.79221 -389.48671 0 1182400 -389.48837 -389.48837 -14.450393 13.25079 -17.803459 -38.798511 -389.48837 0 1182500 -389.48843 -389.48843 0.062775773 -0.089923632 1.3120897 -1.0338388 -389.48843 0 1182600 -389.48843 -389.48843 -0.30787934 0.32805378 -0.53572798 -0.71596383 -389.48843 0 1182700 -389.48843 -389.48843 0.69759477 0.47478344 -0.043348447 1.6613493 -389.48843 0 1182800 -389.48843 -389.48843 -0.021957935 0.11723339 -0.20443664 0.02132945 -389.48843 0 1182900 -389.48843 -389.48843 0.010534339 0.010334297 0.0091012864 0.012167434 -389.48843 0 1183000 -389.48843 -389.48843 -0.0017655488 0.018036724 -0.0065236474 -0.016809723 -389.48843 0 1183097 -389.48843 -389.48843 8.4219597e-05 8.4589653e-05 0.00036421657 -0.00019614743 -389.48843 0 Loop time of 0.632719 on 1 procs for 756 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486708757 -389.488434913 -389.488434913 Force two-norm initial, final = 0.446507 6.92377e-07 Force max component initial, final = 0.422046 4.31977e-07 Final line search alpha, max atom move = 1 4.31977e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50023 | 0.50023 | 0.50023 | 0.0 | 79.06 Neigh | 0.02754 | 0.02754 | 0.02754 | 0.0 | 4.35 Comm | 0.034946 | 0.034946 | 0.034946 | 0.0 | 5.52 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.15 Other | | 0.06894 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183097 -389.50779 -389.50779 1.7510291 45.867653 35.578441 -76.193007 -389.50779 0 1183100 -389.50784 -389.50784 -30.69975 -58.538456 -3.9903754 -29.570417 -389.50784 0 1183200 -389.50786 -389.50786 1.4468047 2.4608019 0.078384208 1.801228 -389.50786 0 1183300 -389.50786 -389.50786 0.26815271 0.097251498 0.60809046 0.099116187 -389.50786 0 1183400 -389.50786 -389.50786 0.11621951 0.37190658 0.33038442 -0.35363248 -389.50786 0 1183500 -389.50786 -389.50786 -0.0015713835 -0.014347914 -0.0015316121 0.011165376 -389.50786 0 1183558 -389.50786 -389.50786 0.0002937966 0.0034316355 -0.00011822303 -0.0024320227 -389.50786 0 Loop time of 0.747552 on 1 procs for 461 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.507789943 -389.507858151 -389.507858151 Force two-norm initial, final = 0.116453 5.09081e-06 Force max component initial, final = 0.090368 4.06978e-06 Final line search alpha, max atom move = 1 4.06978e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58869 | 0.58869 | 0.58869 | 0.0 | 78.75 Neigh | 0.0053015 | 0.0053015 | 0.0053015 | 0.0 | 0.71 Comm | 0.042435 | 0.042435 | 0.042435 | 0.0 | 5.68 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.07 Other | | 0.1105 | | | 14.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 1183558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183558 -389.49663 -389.49663 117.53032 65.148094 83.22576 204.21712 -389.49663 0 1183600 -389.49722 -389.49722 -4.2851194 -2.9861387 0.92068034 -10.7899 -389.49722 0 1183700 -389.49724 -389.49724 -0.02145331 -0.090783929 0.063543753 -0.037119754 -389.49724 0 1183800 -389.49724 -389.49724 -0.013397492 -0.029628849 0.011219745 -0.021783373 -389.49724 0 1183900 -389.49724 -389.49724 -1.4614181e-05 2.6857763e-06 -1.93426e-05 -2.7185719e-05 -389.49724 0 1184000 -389.49724 -389.49724 5.5150089e-08 2.5354672e-08 1.334625e-07 6.633095e-09 -389.49724 0 1184100 -389.49724 -389.49724 5.5739032e-10 7.6682177e-10 5.7769527e-10 3.2765391e-10 -389.49724 0 1184144 -389.49724 -389.49724 -3.8836111e-10 7.8650277e-10 1.1673471e-10 -2.0683208e-09 -389.49724 0 Loop time of 0.901659 on 1 procs for 586 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496625052 -389.497235191 -389.497235191 Force two-norm initial, final = 0.286301 3.21643e-12 Force max component initial, final = 0.242211 2.45312e-12 Final line search alpha, max atom move = 1 2.45312e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74143 | 0.74143 | 0.74143 | 0.0 | 82.23 Neigh | 0.045281 | 0.045281 | 0.045281 | 0.0 | 5.02 Comm | 0.047989 | 0.047989 | 0.047989 | 0.0 | 5.32 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.08 Other | | 0.06616 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184144 -389.46411 -389.46411 133.9697 3.4902707 99.315537 299.10328 -389.46411 0 1184200 -389.46525 -389.46525 -7.8505885 -9.4505167 -4.5506098 -9.5506389 -389.46525 0 1184300 -389.46527 -389.46527 -2.0872646 -1.6407868 -2.2358836 -2.3851234 -389.46527 0 1184400 -389.46527 -389.46527 -3.1009683 -2.6030904 -6.6069047 -0.092909947 -389.46527 0 1184500 -389.46528 -389.46528 -6.168701 0.72553003 -5.330149 -13.901484 -389.46528 0 1184600 -389.46528 -389.46528 -0.42932823 -0.3042838 -0.050204583 -0.9334963 -389.46528 0 1184700 -389.46528 -389.46528 -0.27799711 0.11754034 -0.58527464 -0.36625702 -389.46528 0 1184800 -389.46528 -389.46528 -0.24880277 -0.52790745 -0.41508932 0.19658845 -389.46528 0 1184900 -389.46528 -389.46528 0.0096198943 0.0090481638 0.0077837718 0.012027747 -389.46528 0 1184961 -389.46528 -389.46528 -1.6883927e-05 1.599342e-05 -1.0745282e-06 -6.5570672e-05 -389.46528 0 Loop time of 1.14682 on 1 procs for 817 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464112892 -389.465277952 -389.465277952 Force two-norm initial, final = 0.392697 2.35373e-07 Force max component initial, final = 0.354801 7.77745e-08 Final line search alpha, max atom move = 1 7.77745e-08 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95743 | 0.95743 | 0.95743 | 0.0 | 83.49 Neigh | 0.041522 | 0.041522 | 0.041522 | 0.0 | 3.62 Comm | 0.036148 | 0.036148 | 0.036148 | 0.0 | 3.15 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.013516 | 0.013516 | 0.013516 | 0.0 | 1.18 Other | | 0.09806 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14680 ave 14680 max 14680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14680 Ave neighs/atom = 126.552 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184961 -389.41877 -389.41877 108.87115 -70.723326 86.639994 310.69677 -389.41877 0 1185000 -389.41989 -389.41989 -29.45108 -45.91204 -35.074089 -7.3671118 -389.41989 0 1185100 -389.41994 -389.41994 0.25355314 0.12851861 0.35410882 0.278032 -389.41994 0 1185200 -389.41994 -389.41994 0.16478037 0.068717677 0.24027175 0.18535169 -389.41994 0 1185300 -389.41994 -389.41994 0.020421062 0.011011381 0.027690328 0.022561476 -389.41994 0 1185400 -389.41994 -389.41994 9.9021044e-05 0.00029216422 7.0684989e-05 -6.5786074e-05 -389.41994 0 1185500 -389.41994 -389.41994 2.2325973e-05 2.1356218e-05 2.3273852e-05 2.234785e-05 -389.41994 0 1185600 -389.41994 -389.41994 4.2648263e-09 1.125256e-07 -1.31815e-07 3.2083886e-08 -389.41994 0 1185665 -389.41994 -389.41994 -3.1652002e-08 -3.5288438e-08 -3.6651422e-08 -2.3016147e-08 -389.41994 0 Loop time of 0.67365 on 1 procs for 704 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418773164 -389.41993876 -389.41993876 Force two-norm initial, final = 0.409597 6.65482e-11 Force max component initial, final = 0.368612 4.34881e-11 Final line search alpha, max atom move = 1 4.34881e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53305 | 0.53305 | 0.53305 | 0.0 | 79.13 Neigh | 0.034628 | 0.034628 | 0.034628 | 0.0 | 5.14 Comm | 0.042826 | 0.042826 | 0.042826 | 0.0 | 6.36 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.11 Other | | 0.06231 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1185665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185665 -389.36737 -389.36737 68.463974 -128.2301 50.784454 282.83756 -389.36737 0 1185700 -389.36827 -389.36827 -0.39323579 0.12933317 0.09461392 -1.4036545 -389.36827 0 1185800 -389.3683 -389.3683 0.17620302 0.18366158 0.19951321 0.14543428 -389.3683 0 1185900 -389.3683 -389.3683 0.03074221 -0.081880133 0.12354268 0.050564079 -389.3683 0 1186000 -389.3683 -389.3683 0.0083139333 0.003812221 0.014659362 0.0064702175 -389.3683 0 1186100 -389.3683 -389.3683 3.3325317e-05 3.2582702e-05 3.4199443e-05 3.3193806e-05 -389.3683 0 1186200 -389.3683 -389.3683 2.7709986e-09 1.2592156e-08 -1.8075671e-10 -4.0984033e-09 -389.3683 0 1186300 -389.3683 -389.3683 3.0657642e-09 5.4834767e-09 4.7088315e-09 -9.9501561e-10 -389.3683 0 1186338 -389.3683 -389.3683 6.4556439e-09 6.4155839e-09 1.3022155e-08 -7.0806902e-11 -389.3683 0 Loop time of 0.887853 on 1 procs for 673 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367371612 -389.368301578 -389.368301578 Force two-norm initial, final = 0.387967 1.7988e-11 Force max component initial, final = 0.335603 1.54528e-11 Final line search alpha, max atom move = 1 1.54528e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72644 | 0.72644 | 0.72644 | 0.0 | 81.82 Neigh | 0.028538 | 0.028538 | 0.028538 | 0.0 | 3.21 Comm | 0.027917 | 0.027917 | 0.027917 | 0.0 | 3.14 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.07 Other | | 0.1042 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1186338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186338 -389.31629 -389.31629 65.516799 -111.9654 38.757172 269.75862 -389.31629 0 1186400 -389.31707 -389.31707 -0.084242896 -0.022758856 -1.1257397 0.89576989 -389.31707 0 1186500 -389.31708 -389.31708 1.3581959 -0.81647557 3.525018 1.3660454 -389.31708 0 1186600 -389.31708 -389.31708 1.5686333 1.4759734 3.8512022 -0.62127583 -389.31708 0 1186700 -389.31708 -389.31708 0.43193035 0.32375122 0.4958353 0.47620452 -389.31708 0 1186800 -389.31708 -389.31708 0.39587719 0.30617578 0.42388384 0.45757195 -389.31708 0 1186900 -389.31708 -389.31708 0.0025668168 0.0035509411 0.02718375 -0.023034241 -389.31708 0 1187000 -389.31708 -389.31708 0.00085064977 0.0011686366 0.00086822403 0.00051508869 -389.31708 0 1187087 -389.31708 -389.31708 4.1034341e-06 9.9875643e-06 8.4228751e-06 -6.100137e-06 -389.31708 0 Loop time of 0.622765 on 1 procs for 749 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316286441 -389.317078255 -389.317078255 Force two-norm initial, final = 0.362668 2.17301e-08 Force max component initial, final = 0.320109 1.18546e-08 Final line search alpha, max atom move = 1 1.18546e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.512 | 0.512 | 0.512 | 0.0 | 82.21 Neigh | 0.023062 | 0.023062 | 0.023062 | 0.0 | 3.70 Comm | 0.030369 | 0.030369 | 0.030369 | 0.0 | 4.88 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.12 Other | | 0.05646 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187087 -389.27015 -389.27015 90.664708 -33.32192 31.223581 274.09246 -389.27015 0 1187100 -389.27076 -389.27076 27.461388 40.24378 31.600332 10.54005 -389.27076 0 1187200 -389.27089 -389.27089 -3.6203686 -6.8369737 -4.5264261 0.5022941 -389.27089 0 1187300 -389.2709 -389.2709 -1.3505287 -0.89469703 -2.9377354 -0.21915363 -389.2709 0 1187400 -389.2709 -389.2709 -2.0396397 -1.7394413 -1.3285701 -3.0509077 -389.2709 0 1187500 -389.2709 -389.2709 -0.31543906 0.25092062 -0.33711357 -0.86012422 -389.2709 0 1187600 -389.2709 -389.2709 -0.069340663 -0.06006781 -0.053917632 -0.094036547 -389.2709 0 1187700 -389.2709 -389.2709 -0.051328297 -0.079425332 -0.055876161 -0.018683397 -389.2709 0 1187753 -389.2709 -389.2709 0.014770508 0.016295683 0.0049454914 0.02307035 -389.2709 0 Loop time of 0.631609 on 1 procs for 666 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 = -389.270151906 -389.270899909 -389.270899909 Force two-norm initial, final = 0.342369 3.75689e-05 Force max component initial, final = 0.325278 2.73748e-05 Final line search alpha, max atom move = 1 2.73748e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51917 | 0.51917 | 0.51917 | 0.0 | 82.20 Neigh | 0.015486 | 0.015486 | 0.015486 | 0.0 | 2.45 Comm | 0.016245 | 0.016245 | 0.016245 | 0.0 | 2.57 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.016326 | 0.016326 | 0.016326 | 0.0 | 2.58 Other | | 0.06425 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187753 -389.2317 -389.2317 99.617067 16.082577 21.395412 261.37321 -389.2317 0 1187800 -389.23228 -389.23228 1.8543028 -1.0120586 3.1184467 3.4565204 -389.23228 0 1187900 -389.23231 -389.23231 1.8723519 4.3499445 1.1445096 0.12260182 -389.23231 0 1188000 -389.23231 -389.23231 1.5184102 1.0352325 0.32777669 3.1922214 -389.23231 0 1188100 -389.23231 -389.23231 0.43539309 0.92862545 -0.1591878 0.53674162 -389.23231 0 1188200 -389.23231 -389.23231 0.00010530526 0.00098238642 -4.2955635e-05 -0.00062351502 -389.23231 0 1188300 -389.23231 -389.23231 -8.6499969e-06 -5.273502e-06 3.7834334e-06 -2.4459922e-05 -389.23231 0 1188385 -389.23231 -389.23231 1.280819e-06 8.0107509e-06 -1.0557084e-05 6.3887901e-06 -389.23231 0 Loop time of 0.909151 on 1 procs for 632 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.231695088 -389.232312382 -389.232312382 Force two-norm initial, final = 0.321749 1.7528e-08 Force max component initial, final = 0.31022 1.25332e-08 Final line search alpha, max atom move = 1 1.25332e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71582 | 0.71582 | 0.71582 | 0.0 | 78.74 Neigh | 0.070046 | 0.070046 | 0.070046 | 0.0 | 7.70 Comm | 0.04739 | 0.04739 | 0.04739 | 0.0 | 5.21 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.07 Other | | 0.07515 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188385 -389.20285 -389.20285 118.62531 67.860481 32.019933 255.99552 -389.20285 0 1188400 -389.20327 -389.20327 -0.093928005 89.564843 -43.379602 -46.467025 -389.20327 0 1188500 -389.20337 -389.20337 -2.1059904 -3.3368047 -0.2805196 -2.7006468 -389.20337 0 1188600 -389.20337 -389.20337 -1.7111146 0.43736788 -2.2821597 -3.288552 -389.20337 0 1188700 -389.20338 -389.20338 -1.5368099 -2.9110246 -0.95983075 -0.73957432 -389.20338 0 1188800 -389.20338 -389.20338 -0.48790595 -0.84397723 -0.17867125 -0.44106936 -389.20338 0 1188900 -389.20338 -389.20338 -0.21753734 -0.044323935 -0.56590084 -0.042387246 -389.20338 0 1189000 -389.20338 -389.20338 -0.16476157 0.00081067042 -0.33396941 -0.16112597 -389.20338 0 1189100 -389.20338 -389.20338 -0.02383407 -0.026997678 -0.019099737 -0.025404797 -389.20338 0 1189122 -389.20338 -389.20338 -0.0034380548 0.036733631 -0.036233566 -0.010814229 -389.20338 0 Loop time of 0.869924 on 1 procs for 737 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 = -389.202847421 -389.203379693 -389.203379693 Force two-norm initial, final = 0.323738 6.31061e-05 Force max component initial, final = 0.303879 4.36092e-05 Final line search alpha, max atom move = 1 4.36092e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75227 | 0.75227 | 0.75227 | 0.0 | 86.48 Neigh | 0.025731 | 0.025731 | 0.025731 | 0.0 | 2.96 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.74 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.09 Other | | 0.06719 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189122 -389.18383 -389.18383 101.79206 50.171838 29.860642 225.34371 -389.18383 0 1189200 -389.18418 -389.18418 0.48900441 1.2166898 0.48483485 -0.23451142 -389.18418 0 1189300 -389.18418 -389.18418 1.1595977 -0.096527215 2.2387235 1.3365967 -389.18418 0 1189400 -389.18418 -389.18418 0.52586938 0.52046401 0.40453298 0.65261114 -389.18418 0 1189500 -389.18418 -389.18418 -0.022635999 -0.0051241362 -0.021524758 -0.041259103 -389.18418 0 1189547 -389.18418 -389.18418 -0.0013227196 0.00060304351 -0.0017670978 -0.0028041046 -389.18418 0 Loop time of 0.361428 on 1 procs for 425 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183833716 -389.184182958 -389.184182958 Force two-norm initial, final = 0.280282 1.27767e-05 Force max component initial, final = 0.267539 4.37361e-06 Final line search alpha, max atom move = 1 4.37361e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28615 | 0.28615 | 0.28615 | 0.0 | 79.17 Neigh | 0.021935 | 0.021935 | 0.021935 | 0.0 | 6.07 Comm | 0.012908 | 0.012908 | 0.012908 | 0.0 | 3.57 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.14 Other | | 0.03983 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189547 -389.17293 -389.17293 66.81677 13.19642 4.9274686 182.32642 -389.17293 0 1189600 -389.17311 -389.17311 -1.4278007 1.4349747 -2.2137246 -3.5046522 -389.17311 0 1189700 -389.17312 -389.17312 0.17657883 0.075158099 0.25812273 0.19645567 -389.17312 0 1189800 -389.17312 -389.17312 0.034356981 0.041654435 0.027518128 0.033898379 -389.17312 0 1189900 -389.17312 -389.17312 0.001066218 0.014209665 0.034042775 -0.045053787 -389.17312 0 1190000 -389.17312 -389.17312 -0.00035413381 -0.00054538972 -0.00019604831 -0.00032096339 -389.17312 0 1190014 -389.17312 -389.17312 -7.7398586e-06 4.7356882e-05 -0.00028036458 0.00020978812 -389.17312 0 Loop time of 0.59073 on 1 procs for 467 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172926672 -389.173121315 -389.173121315 Force two-norm initial, final = 0.218561 4.21531e-07 Force max component initial, final = 0.216499 3.32978e-07 Final line search alpha, max atom move = 1 3.32978e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48097 | 0.48097 | 0.48097 | 0.0 | 81.42 Neigh | 0.023444 | 0.023444 | 0.023444 | 0.0 | 3.97 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 2.96 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.09 Other | | 0.06822 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190014 -389.17016 -389.17016 29.595643 -34.376927 -18.488458 141.65231 -389.17016 0 1190100 -389.17029 -389.17029 3.4131838 2.3889633 6.7223271 1.128261 -389.17029 0 1190200 -389.17029 -389.17029 0.7385198 0.24737311 0.20357214 1.7646142 -389.17029 0 1190300 -389.17029 -389.17029 0.90703877 0.66493339 0.95308618 1.1030967 -389.17029 0 1190400 -389.17029 -389.17029 0.80145399 0.69260377 0.89396207 0.81779613 -389.17029 0 1190500 -389.17029 -389.17029 0.045417243 -0.09654633 0.00080036901 0.23199769 -389.17029 0 1190600 -389.17029 -389.17029 0.023064667 -0.031344855 0.010324562 0.090214294 -389.17029 0 1190700 -389.17029 -389.17029 -0.0044353396 0.023170814 0.0023667653 -0.038843598 -389.17029 0 1190800 -389.17029 -389.17029 -0.0085195787 -0.0096437744 -0.012301167 -0.003613795 -389.17029 0 1190900 -389.17029 -389.17029 -2.4501264e-06 -8.9024812e-06 1.1142606e-05 -9.5905039e-06 -389.17029 0 1191000 -389.17029 -389.17029 -7.3419728e-10 1.265997e-08 4.9820177e-08 -6.4682739e-08 -389.17029 0 1191034 -389.17029 -389.17029 -3.1848166e-08 -4.4238106e-08 -5.9045211e-09 -4.5401871e-08 -389.17029 0 Loop time of 1.45947 on 1 procs for 1020 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.170162176 -389.170288228 -389.170288228 Force two-norm initial, final = 0.175641 7.58827e-11 Force max component initial, final = 0.16822 5.39091e-11 Final line search alpha, max atom move = 1 5.39091e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2556 | 1.2556 | 1.2556 | 0.0 | 86.03 Neigh | 0.014295 | 0.014295 | 0.014295 | 0.0 | 0.98 Comm | 0.04406 | 0.04406 | 0.04406 | 0.0 | 3.02 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.07 Other | | 0.1443 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1191034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191034 -389.17674 -389.17674 5.6544729 -56.670684 -24.500182 98.134285 -389.17674 0 1191100 -389.17686 -389.17686 0.033388011 0.11250035 -0.23807922 0.2257429 -389.17686 0 1191200 -389.17686 -389.17686 0.035388388 0.053177655 -0.017099289 0.070086799 -389.17686 0 1191280 -389.17686 -389.17686 -0.0023967181 -0.00079032659 -0.0032310362 -0.0031687916 -389.17686 0 Loop time of 0.316539 on 1 procs for 246 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.176739815 -389.176860252 -389.176860252 Force two-norm initial, final = 0.142023 5.82785e-06 Force max component initial, final = 0.116546 3.83749e-06 Final line search alpha, max atom move = 1 3.83749e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24435 | 0.24435 | 0.24435 | 0.0 | 77.19 Neigh | 0.034688 | 0.034688 | 0.034688 | 0.0 | 10.96 Comm | 0.0054734 | 0.0054734 | 0.0054734 | 0.0 | 1.73 Output | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.01 Modify | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.07 Other | | 0.03179 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1191280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191280 -389.19387 -389.19387 8.9524499 -35.423752 -8.2521104 70.533212 -389.19387 0 1191300 -389.19401 -389.19401 5.1918999 4.544858 6.1170881 4.9137537 -389.19401 0 1191400 -389.19402 -389.19402 0.28505678 0.27630966 0.64817003 -0.069309362 -389.19402 0 1191500 -389.19402 -389.19402 0.13645685 0.17749413 0.26982558 -0.037949168 -389.19402 0 1191600 -389.19402 -389.19402 0.035114222 0.029887993 0.030963268 0.044491406 -389.19402 0 1191700 -389.19402 -389.19402 -5.2326498e-05 -7.3669432e-05 0.00039358703 -0.00047689709 -389.19402 0 1191750 -389.19402 -389.19402 -2.7693452e-05 -0.00014969735 -2.5517046e-05 9.2134039e-05 -389.19402 0 Loop time of 0.365474 on 1 procs for 470 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.193868127 -389.194018683 -389.194018683 Force two-norm initial, final = 0.105178 3.2195e-07 Force max component initial, final = 0.0837685 1.77807e-07 Final line search alpha, max atom move = 1 1.77807e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31545 | 0.31545 | 0.31545 | 0.0 | 86.31 Neigh | 0.0049176 | 0.0049176 | 0.0049176 | 0.0 | 1.35 Comm | 0.010324 | 0.010324 | 0.010324 | 0.0 | 2.82 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.13 Other | | 0.03424 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1191750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191750 -389.22 -389.22 26.180245 19.691703 -1.9555462 60.80458 -389.22 0 1191800 -389.22017 -389.22017 2.5555358 5.1831676 2.7862757 -0.30283588 -389.22017 0 1191900 -389.22017 -389.22017 0.99662203 4.9392774 -1.5198309 -0.4295804 -389.22017 0 1192000 -389.22017 -389.22017 0.18648747 0.43015919 0.18644809 -0.057144877 -389.22017 0 1192100 -389.22017 -389.22017 0.071500947 0.12556847 0.054164577 0.034769792 -389.22017 0 1192200 -389.22017 -389.22017 -3.9420391e-05 1.5210408e-05 -0.00013487059 1.3990086e-06 -389.22017 0 1192300 -389.22017 -389.22017 1.071619e-06 2.0218127e-05 -1.5247191e-05 -1.7560792e-06 -389.22017 0 1192351 -389.22017 -389.22017 -8.7907331e-09 -6.5742686e-08 -9.4191488e-09 4.8789636e-08 -389.22017 0 Loop time of 0.539103 on 1 procs for 601 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219999317 -389.220174954 -389.220174954 Force two-norm initial, final = 0.0922294 1.20454e-09 Force max component initial, final = 0.0722158 3.21171e-10 Final line search alpha, max atom move = 1 3.21171e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4258 | 0.4258 | 0.4258 | 0.0 | 78.98 Neigh | 0.0059485 | 0.0059485 | 0.0059485 | 0.0 | 1.10 Comm | 0.04329 | 0.04329 | 0.04329 | 0.0 | 8.03 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.09 Other | | 0.06346 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 14 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192351 -389.2534 -389.2534 35.072068 69.886238 -3.5590654 38.88903 -389.2534 0 1192400 -389.25359 -389.25359 -0.6555859 -0.1341948 -0.51447068 -1.3180922 -389.25359 0 1192500 -389.25359 -389.25359 -0.18366663 -0.1734893 -0.10146642 -0.27604416 -389.25359 0 1192600 -389.25359 -389.25359 -0.11363232 -0.31671734 -0.13990366 0.11572404 -389.25359 0 1192700 -389.25359 -389.25359 -0.12605734 -0.13797336 -0.029827522 -0.21037114 -389.25359 0 1192800 -389.25359 -389.25359 0.00042593313 0.00041938734 0.00043464552 0.00042376651 -389.25359 0 1192900 -389.25359 -389.25359 -5.0806889e-08 -4.8265694e-06 8.5328645e-06 -3.8587158e-06 -389.25359 0 1193000 -389.25359 -389.25359 -3.0752976e-08 -3.4394265e-08 -2.8844001e-08 -2.9020661e-08 -389.25359 0 1193072 -389.25359 -389.25359 -6.9459717e-09 -6.4475483e-09 -6.9343979e-09 -7.4559689e-09 -389.25359 0 Loop time of 0.490512 on 1 procs for 721 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253403939 -389.253591845 -389.253591845 Force two-norm initial, final = 0.109753 1.6821e-11 Force max component initial, final = 0.0830053 8.85565e-12 Final line search alpha, max atom move = 1 8.85565e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41481 | 0.41481 | 0.41481 | 0.0 | 84.57 Neigh | 0.0018237 | 0.0018237 | 0.0018237 | 0.0 | 0.37 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 3.05 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.14 Other | | 0.05811 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1193072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193072 -389.29063 -389.29063 3.8604202 62.946948 -5.0166122 -46.349075 -389.29063 0 1193100 -389.2909 -389.2909 2.837479 11.792035 -0.99016852 -2.2894298 -389.2909 0 1193200 -389.29091 -389.29091 1.8022466 2.9612838 3.203974 -0.75851801 -389.29091 0 1193300 -389.29091 -389.29091 0.65438929 0.86504876 0.041789974 1.0563291 -389.29091 0 1193400 -389.29091 -389.29091 0.18688464 0.041134668 0.316546 0.20297325 -389.29091 0 1193500 -389.29091 -389.29091 -2.2668481e-05 -0.036884831 0.01295595 0.023860875 -389.29091 0 1193574 -389.29091 -389.29091 -0.00015855344 0.0022544859 -0.0016786135 -0.0010515327 -389.29091 0 Loop time of 0.342759 on 1 procs for 502 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290625321 -389.290910408 -389.290910408 Force two-norm initial, final = 0.1128 3.58267e-06 Force max component initial, final = 0.0747671 2.67763e-06 Final line search alpha, max atom move = 1 2.67763e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28247 | 0.28247 | 0.28247 | 0.0 | 82.41 Neigh | 0.0083895 | 0.0083895 | 0.0083895 | 0.0 | 2.45 Comm | 0.01079 | 0.01079 | 0.01079 | 0.0 | 3.15 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.13 Other | | 0.0406 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 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 : 1193574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193574 -389.32578 -389.32578 -34.841636 20.779585 -8.0498787 -117.25461 -389.32578 0 1193600 -389.32621 -389.32621 6.5196884 3.8582644 9.3077944 6.3930065 -389.32621 0 1193700 -389.32623 -389.32623 0.1484398 0.040063545 0.30804577 0.097210075 -389.32623 0 1193800 -389.32623 -389.32623 0.019688203 0.012540517 0.028982933 0.017541158 -389.32623 0 1193900 -389.32623 -389.32623 0.00023112916 0.00012023922 0.00034851364 0.00022463463 -389.32623 0 1194000 -389.32623 -389.32623 5.8163558e-06 2.4139405e-05 -6.0483109e-06 -6.4202625e-07 -389.32623 0 1194004 -389.32623 -389.32623 9.8120064e-07 9.8543707e-07 9.5388706e-07 1.0042778e-06 -389.32623 0 Loop time of 0.519044 on 1 procs for 430 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325779033 -389.326227546 -389.326227546 Force two-norm initial, final = 0.158447 4.04242e-09 Force max component initial, final = 0.139272 1.19296e-09 Final line search alpha, max atom move = 1 1.19296e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41903 | 0.41903 | 0.41903 | 0.0 | 80.73 Neigh | 0.0086403 | 0.0086403 | 0.0086403 | 0.0 | 1.66 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 5.08 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.08 Other | | 0.06444 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 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 : 1194004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194004 -389.35289 -389.35289 -88.811954 -51.429733 -23.2166 -191.78953 -389.35289 0 1194100 -389.35358 -389.35358 -3.805149 -5.2698363 1.6096888 -7.7552994 -389.35358 0 1194200 -389.35359 -389.35359 -0.66535 -1.6664104 -0.60406567 0.27442607 -389.35359 0 1194300 -389.35359 -389.35359 -0.90572017 -0.1026093 -1.0923848 -1.5221665 -389.35359 0 1194400 -389.35359 -389.35359 -0.2121472 -0.18831357 -0.21346682 -0.23466122 -389.35359 0 1194500 -389.35359 -389.35359 -0.011199873 -0.017387222 -0.02327899 0.0070665917 -389.35359 0 1194600 -389.35359 -389.35359 -0.0010146626 1.7319645e-06 -0.0026756886 -0.00037003119 -389.35359 0 1194700 -389.35359 -389.35359 -2.2198678e-05 8.9659027e-06 -5.2546117e-05 -2.3015819e-05 -389.35359 0 1194800 -389.35359 -389.35359 1.3038184e-09 1.097992e-08 -8.6962165e-09 1.6277518e-09 -389.35359 0 1194900 -389.35359 -389.35359 7.4772418e-09 9.2568949e-09 2.2962798e-09 1.0878551e-08 -389.35359 0 1194988 -389.35359 -389.35359 2.2724053e-09 3.4479945e-09 1.8192273e-09 1.5499942e-09 -389.35359 0 Loop time of 1.29173 on 1 procs for 984 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352889755 -389.353590187 -389.353590187 Force two-norm initial, final = 0.2492 5.15745e-12 Force max component initial, final = 0.227786 4.09431e-12 Final line search alpha, max atom move = 1 4.09431e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0528 | 1.0528 | 1.0528 | 0.0 | 81.50 Neigh | 0.046658 | 0.046658 | 0.046658 | 0.0 | 3.61 Comm | 0.066033 | 0.066033 | 0.066033 | 0.0 | 5.11 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.08 Other | | 0.125 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194988 -389.36721 -389.36721 -132.84582 -105.87965 -26.261952 -266.39586 -389.36721 0 1195000 -389.36784 -389.36784 -14.780778 -7.205764 -16.206113 -20.930457 -389.36784 0 1195100 -389.36816 -389.36816 -1.4055672 -0.96322284 -1.5413382 -1.7121407 -389.36816 0 1195200 -389.36816 -389.36816 -1.4436728 -1.2881344 -2.2146257 -0.82825821 -389.36816 0 1195300 -389.36816 -389.36816 -0.94382262 -0.8548266 -1.2941245 -0.68251676 -389.36816 0 1195400 -389.36816 -389.36816 0.0025664499 -0.010636168 -0.065171137 0.083506655 -389.36816 0 1195500 -389.36816 -389.36816 0.075187682 0.0965181 0.05469457 0.074350376 -389.36816 0 1195600 -389.36816 -389.36816 0.0097813194 0.027769845 -0.023962155 0.025536268 -389.36816 0 1195700 -389.36816 -389.36816 -2.759522e-05 -9.9040044e-05 5.1976248e-05 -3.5721864e-05 -389.36816 0 1195800 -389.36816 -389.36816 -9.3390394e-06 -1.0295064e-05 -9.835268e-06 -7.8867867e-06 -389.36816 0 1195900 -389.36816 -389.36816 1.5672968e-09 -4.1619494e-09 -1.4032699e-08 2.2896539e-08 -389.36816 0 1195948 -389.36816 -389.36816 -1.6551194e-09 -1.5425316e-09 -7.0737122e-09 3.6508856e-09 -389.36816 0 Loop time of 0.916486 on 1 procs for 960 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367205324 -389.368159249 -389.368159249 Force two-norm initial, final = 0.348691 1.35786e-11 Force max component initial, final = 0.31634 8.39678e-12 Final line search alpha, max atom move = 1 8.39678e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74809 | 0.74809 | 0.74809 | 0.0 | 81.63 Neigh | 0.019264 | 0.019264 | 0.019264 | 0.0 | 2.10 Comm | 0.026559 | 0.026559 | 0.026559 | 0.0 | 2.90 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.12 Other | | 0.1213 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 45 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195948 -389.36546 -389.36546 -100.80196 -98.243089 -8.5625206 -195.60027 -389.36546 0 1196000 -389.36575 -389.36575 21.086902 13.243269 7.5711136 42.446323 -389.36575 0 1196100 -389.3658 -389.3658 -0.048816126 -0.046072705 -0.029097318 -0.071278356 -389.3658 0 1196200 -389.3658 -389.3658 -0.31747179 -0.47153576 -0.41953725 -0.061342343 -389.3658 0 1196300 -389.3658 -389.3658 -0.069495783 -0.36435793 -0.29082573 0.44669631 -389.3658 0 1196400 -389.3658 -389.3658 -0.00031110969 0.00093786949 0.00033441985 -0.0022056184 -389.3658 0 1196500 -389.3658 -389.3658 0.00024449312 0.00022009363 0.0021250274 -0.0016116416 -389.3658 0 1196600 -389.3658 -389.3658 6.3053876e-05 6.964585e-05 6.9005254e-05 5.0510524e-05 -389.3658 0 1196685 -389.3658 -389.3658 2.7724504e-06 2.9622237e-06 2.9054385e-06 2.4496889e-06 -389.3658 0 Loop time of 1.0695 on 1 procs for 737 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365460568 -389.365797822 -389.365797822 Force two-norm initial, final = 0.261834 6.08758e-09 Force max component initial, final = 0.232208 3.51597e-09 Final line search alpha, max atom move = 1 3.51597e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89254 | 0.89254 | 0.89254 | 0.0 | 83.45 Neigh | 0.048782 | 0.048782 | 0.048782 | 0.0 | 4.56 Comm | 0.030496 | 0.030496 | 0.030496 | 0.0 | 2.85 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.07 Other | | 0.09682 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196685 -389.33939 -389.33939 16.686875 -50.096303 19.580518 80.576409 -389.33939 0 1196700 -389.33983 -389.33983 0.20061959 -12.168887 10.945399 1.8253468 -389.33983 0 1196800 -389.33985 -389.33985 -1.1247567 -1.500509 -1.9750944 0.10133325 -389.33985 0 1196900 -389.33985 -389.33985 -1.1177685 -0.64745134 -2.1747904 -0.53106381 -389.33985 0 1197000 -389.33985 -389.33985 -0.62915214 -1.2267364 -0.28350643 -0.37721358 -389.33985 0 1197100 -389.33985 -389.33985 -0.168152 -0.15198654 -0.18314015 -0.16932931 -389.33985 0 1197200 -389.33985 -389.33985 -0.0010919203 -0.00067188842 -0.0013122572 -0.0012916153 -389.33985 0 1197253 -389.33985 -389.33985 1.8036281e-05 1.4903306e-05 2.5074794e-05 1.4130743e-05 -389.33985 0 Loop time of 0.803565 on 1 procs for 568 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339392605 -389.339849319 -389.339849319 Force two-norm initial, final = 0.139991 6.16107e-08 Force max component initial, final = 0.0956384 2.97612e-08 Final line search alpha, max atom move = 1 2.97612e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71181 | 0.71181 | 0.71181 | 0.0 | 88.58 Neigh | 0.011768 | 0.011768 | 0.011768 | 0.0 | 1.46 Comm | 0.017292 | 0.017292 | 0.017292 | 0.0 | 2.15 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.07 Other | | 0.06198 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14673 ave 14673 max 14673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14673 Ave neighs/atom = 126.491 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 : 1197253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197253 -389.28448 -389.28448 103.09005 -14.936428 51.182549 273.02403 -389.28448 0 1197300 -389.28631 -389.28631 -2.1256059 -2.7554493 -1.3663967 -2.2549717 -389.28631 0 1197400 -389.28634 -389.28634 0.16510258 0.19163186 0.15029412 0.15338176 -389.28634 0 1197500 -389.28634 -389.28634 0.0019062401 0.0061430858 -0.012882675 0.01245831 -389.28634 0 1197600 -389.28634 -389.28634 5.6166099e-05 8.4718544e-05 0.00027090907 -0.00018712932 -389.28634 0 1197691 -389.28634 -389.28634 3.6047323e-07 3.0320919e-07 3.1138162e-07 4.6682887e-07 -389.28634 0 Loop time of 0.576348 on 1 procs for 438 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28448062 -389.286338267 -389.286338267 Force two-norm initial, final = 0.366129 1.6696e-09 Force max component initial, final = 0.324073 5.54051e-10 Final line search alpha, max atom move = 1 5.54051e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47855 | 0.47855 | 0.47855 | 0.0 | 83.03 Neigh | 0.030814 | 0.030814 | 0.030814 | 0.0 | 5.35 Comm | 0.023546 | 0.023546 | 0.023546 | 0.0 | 4.09 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.07 Other | | 0.04291 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197691 -389.20293 -389.20293 197.63969 69.398959 71.318815 452.20131 -389.20293 0 1197700 -389.20633 -389.20633 -50.353864 -0.83768261 -79.456556 -70.767353 -389.20633 0 1197800 -389.20684 -389.20684 -1.6593639 -2.1303288 -2.0288604 -0.8189024 -389.20684 0 1197900 -389.20684 -389.20684 0.83364602 -0.035139107 1.8660453 0.67003186 -389.20684 0 1198000 -389.20684 -389.20684 0.60584638 1.4486274 0.32448895 0.044422792 -389.20684 0 1198100 -389.20684 -389.20684 0.10472294 -0.098172378 -0.03523377 0.44757497 -389.20684 0 1198200 -389.20684 -389.20684 0.013097011 0.0046498926 0.059374078 -0.024732936 -389.20684 0 1198300 -389.20684 -389.20684 0.022946957 0.013869052 0.018999546 0.035972273 -389.20684 0 1198395 -389.20684 -389.20684 8.3180085e-05 0.0028860215 -0.0019078626 -0.00072861862 -389.20684 0 Loop time of 1.01215 on 1 procs for 704 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202925431 -389.206844728 -389.206844728 Force two-norm initial, final = 0.596055 7.66139e-06 Force max component initial, final = 0.536839 3.42793e-06 Final line search alpha, max atom move = 1 3.42793e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82345 | 0.82345 | 0.82345 | 0.0 | 81.36 Neigh | 0.094671 | 0.094671 | 0.094671 | 0.0 | 9.35 Comm | 0.018076 | 0.018076 | 0.018076 | 0.0 | 1.79 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.07 Other | | 0.0751 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198395 -389.10247 -389.10247 302.92967 173.35046 98.361158 637.07738 -389.10247 0 1198400 -389.10738 -389.10738 -60.524128 -77.521486 -86.218384 -17.832514 -389.10738 0 1198500 -389.10891 -389.10891 -0.32094282 0.15411619 -0.18771931 -0.92922534 -389.10891 0 1198600 -389.10892 -389.10892 -0.20684345 -0.14851657 -0.1423015 -0.3297123 -389.10892 0 1198700 -389.10892 -389.10892 -0.35205297 -0.37157158 -0.47534164 -0.20924567 -389.10892 0 1198800 -389.10892 -389.10892 -0.13866332 -0.68568016 0.12998633 0.13970388 -389.10892 0 1198900 -389.10892 -389.10892 0.31010325 0.35861424 0.34185694 0.22983857 -389.10892 0 1199000 -389.10892 -389.10892 -0.053587887 -0.059758359 -0.14411803 0.043112731 -389.10892 0 1199100 -389.10892 -389.10892 -0.046163471 -0.058476107 -0.12597983 0.045965521 -389.10892 0 1199200 -389.10892 -389.10892 -0.010015854 -0.010164235 -0.011379432 -0.0085038947 -389.10892 0 1199300 -389.10892 -389.10892 -1.4390326e-05 -4.8487361e-05 -1.2168044e-05 1.7484426e-05 -389.10892 0 1199400 -389.10892 -389.10892 -3.8069832e-07 -2.1249542e-06 -1.0350878e-06 2.0179471e-06 -389.10892 0 1199500 -389.10892 -389.10892 -2.7973238e-09 1.6412375e-08 1.7208349e-08 -4.2012696e-08 -389.10892 0 1199600 -389.10892 -389.10892 -1.3868227e-09 -1.3862727e-09 -1.1413407e-09 -1.6328546e-09 -389.10892 0 1199608 -389.10892 -389.10892 9.1520592e-10 2.9404338e-09 1.84747e-09 -2.0422861e-09 -389.10892 0 Loop time of 1.04329 on 1 procs for 1213 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.10246663 -389.108917644 -389.108917644 Force two-norm initial, final = 0.844073 4.92555e-12 Force max component initial, final = 0.75654 3.49401e-12 Final line search alpha, max atom move = 1 3.49401e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83546 | 0.83546 | 0.83546 | 0.0 | 80.08 Neigh | 0.019555 | 0.019555 | 0.019555 | 0.0 | 1.87 Comm | 0.05096 | 0.05096 | 0.05096 | 0.0 | 4.88 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.11 Other | | 0.1359 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199608 -388.99338 -388.99338 377.54165 250.30348 119.97348 762.34799 -388.99338 0 1199700 -389.00182 -389.00182 -3.2236778 -4.8735516 1.9741508 -6.7716326 -389.00182 0 1199800 -389.00183 -389.00183 -2.2132124 -2.5453932 -4.7602174 0.66597338 -389.00183 0 1199900 -389.00183 -389.00183 -2.1938475 -0.22539425 -2.0927208 -4.2634276 -389.00183 0 1200000 -389.00184 -389.00184 1.0936917 0.85263599 1.1442415 1.2841975 -389.00184 0 1200100 -389.00184 -389.00184 0.2451163 0.12507906 0.34059543 0.26967442 -389.00184 0 1200200 -389.00184 -389.00184 0.084927574 -0.061980422 0.050214882 0.26654826 -389.00184 0 1200300 -389.00184 -389.00184 0.034279637 0.069467759 0.015474284 0.017896869 -389.00184 0 1200400 -389.00184 -389.00184 -4.4018456e-05 0.00038592403 -0.00092327688 0.00040529749 -389.00184 0 1200467 -389.00184 -389.00184 -1.2471983e-06 -2.8453012e-06 -9.9616151e-07 9.9867907e-08 -389.00184 0 Loop time of 0.593538 on 1 procs for 859 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993378247 -389.00183591 -389.00183591 Force two-norm initial, final = 1.01711 1.14406e-08 Force max component initial, final = 0.905718 3.38277e-09 Final line search alpha, max atom move = 1 3.38277e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48383 | 0.48383 | 0.48383 | 0.0 | 81.52 Neigh | 0.016287 | 0.016287 | 0.016287 | 0.0 | 2.74 Comm | 0.019476 | 0.019476 | 0.019476 | 0.0 | 3.28 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.13 Other | | 0.07303 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200467 -388.88354 -388.88354 412.60519 281.81017 141.07753 814.92788 -388.88354 0 1200500 -388.89259 -388.89259 -153.13977 -43.65452 -225.99321 -189.77159 -388.89259 0 1200600 -388.89312 -388.89312 1.1564962 6.1177922 1.1708493 -3.8191527 -388.89312 0 1200700 -388.89312 -388.89312 -0.24759193 0.010317043 -0.24738812 -0.50570473 -388.89312 0 1200800 -388.89312 -388.89312 -0.0017313113 0.019519696 -0.019538764 -0.0051748664 -388.89312 0 1200900 -388.89312 -388.89312 -7.1076812e-09 -1.5130029e-06 1.5121167e-06 -2.0436844e-08 -388.89312 0 1201000 -388.89312 -388.89312 3.4810116e-08 5.6986171e-09 7.724052e-08 2.1491211e-08 -388.89312 0 1201100 -388.89312 -388.89312 9.5475787e-09 7.6091844e-09 5.1499373e-09 1.5883614e-08 -388.89312 0 1201142 -388.89312 -388.89312 3.0473397e-09 2.9856506e-09 3.7863727e-09 2.3699959e-09 -388.89312 0 Loop time of 0.970306 on 1 procs for 675 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.883544868 -388.893121531 -388.893121531 Force two-norm initial, final = 1.0905 7.54351e-12 Force max component initial, final = 0.968755 4.50392e-12 Final line search alpha, max atom move = 1 4.50392e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73856 | 0.73856 | 0.73856 | 0.0 | 76.12 Neigh | 0.068312 | 0.068312 | 0.068312 | 0.0 | 7.04 Comm | 0.057428 | 0.057428 | 0.057428 | 0.0 | 5.92 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.07 Other | | 0.1052 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201142 -388.78075 -388.78075 433.38737 307.19685 160.18101 832.78425 -388.78075 0 1201200 -388.79109 -388.79109 3.2149997 14.089579 5.4364041 -9.8809842 -388.79109 0 1201300 -388.79122 -388.79122 -3.157552 -0.4194749 -3.3817498 -5.6714312 -388.79122 0 1201400 -388.79123 -388.79123 -2.023646 -2.7078872 -3.2180528 -0.14499799 -388.79123 0 1201500 -388.79124 -388.79124 1.5045373 0.69245616 1.737442 2.0837138 -388.79124 0 1201590 -388.79124 -388.79124 -0.062554303 -0.065124917 -0.055820181 -0.066717811 -388.79124 0 Loop time of 0.391322 on 1 procs for 448 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.780750427 -388.791243059 -388.791243059 Force two-norm initial, final = 1.12145 0.000137041 Force max component initial, final = 0.990669 7.93686e-05 Final line search alpha, max atom move = 1 7.93686e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28443 | 0.28443 | 0.28443 | 0.0 | 72.69 Neigh | 0.051944 | 0.051944 | 0.051944 | 0.0 | 13.27 Comm | 0.015092 | 0.015092 | 0.015092 | 0.0 | 3.86 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.12 Other | | 0.0393 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 134 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201590 -388.69298 -388.69298 434.72658 337.12907 166.63182 800.41885 -388.69298 0 1201600 -388.70104 -388.70104 -7.5843322 -10.825174 -25.101182 13.173359 -388.70104 0 1201700 -388.70346 -388.70346 -9.2344443 -3.6775985 -27.736255 3.7105204 -388.70346 0 1201800 -388.70349 -388.70349 3.8661399 3.1741615 4.4164844 4.0077736 -388.70349 0 1201900 -388.7035 -388.7035 0.99353169 1.0252149 0.20048827 1.7548919 -388.7035 0 1202000 -388.7035 -388.7035 0.059020107 0.049020973 0.085731895 0.042307452 -388.7035 0 1202100 -388.7035 -388.7035 0.036687186 0.026132869 0.039667827 0.044260861 -388.7035 0 1202200 -388.7035 -388.7035 0.0059623433 -0.0023005179 -0.015050689 0.035238237 -388.7035 0 1202294 -388.7035 -388.7035 2.6854991e-05 0.0001552073 -0.0010794727 0.0010048304 -388.7035 0 Loop time of 0.573681 on 1 procs for 704 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692977865 -388.703496997 -388.703496997 Force two-norm initial, final = 1.09647 3.82167e-06 Force max component initial, final = 0.95294 1.2863e-06 Final line search alpha, max atom move = 1 1.2863e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4643 | 0.4643 | 0.4643 | 0.0 | 80.93 Neigh | 0.03226 | 0.03226 | 0.03226 | 0.0 | 5.62 Comm | 0.019036 | 0.019036 | 0.019036 | 0.0 | 3.32 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.12 Other | | 0.05727 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202294 -388.729 -388.729 -128.05265 -14.811581 -124.83346 -244.5129 -388.729 0 1202300 -388.72967 -388.72967 -68.020872 -113.29309 -46.100723 -44.668799 -388.72967 0 1202400 -388.73012 -388.73012 -1.8836881 -2.4329191 -2.3846243 -0.83352094 -388.73012 0 1202500 -388.73013 -388.73013 -4.0780838 -2.9245616 -2.8287948 -6.4808949 -388.73013 0 1202600 -388.73013 -388.73013 -0.67681828 -1.6963463 -0.29038486 -0.043723687 -388.73013 0 1202700 -388.73013 -388.73013 0.013919181 0.0097438846 0.0087612636 0.023252396 -388.73013 0 1202800 -388.73013 -388.73013 -0.014487518 -0.01143733 -0.03214261 0.00011738436 -388.73013 0 1202900 -388.73013 -388.73013 0.0042011186 0.0048736587 0.0038609592 0.003868738 -388.73013 0 1203000 -388.73013 -388.73013 0.00025341378 0.00025862589 0.00025672086 0.00024489458 -388.73013 0 1203100 -388.73013 -388.73013 -3.6255905e-08 4.7434116e-08 -8.8061172e-08 -6.8140659e-08 -388.73013 0 1203200 -388.73013 -388.73013 2.2722664e-08 2.7244502e-08 2.4745104e-08 1.6178386e-08 -388.73013 0 1203283 -388.73013 -388.73013 -1.3992879e-08 -1.6915827e-08 -1.4043155e-08 -1.1019653e-08 -388.73013 0 Loop time of 1.40254 on 1 procs for 989 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 = -388.729003842 -388.730128163 -388.730128163 Force two-norm initial, final = 0.338519 2.94845e-11 Force max component initial, final = 0.291357 2.01483e-11 Final line search alpha, max atom move = 1 2.01483e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1455 | 1.1455 | 1.1455 | 0.0 | 81.67 Neigh | 0.070238 | 0.070238 | 0.070238 | 0.0 | 5.01 Comm | 0.045256 | 0.045256 | 0.045256 | 0.0 | 3.23 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.07 Other | | 0.1404 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203283 -388.64804 -388.64804 359.36961 296.68818 94.915617 686.50502 -388.64804 0 1203300 -388.65491 -388.65491 125.88773 154.55607 124.62896 98.478159 -388.65491 0 1203400 -388.65656 -388.65656 0.64044755 2.3263073 1.0722013 -1.477166 -388.65656 0 1203500 -388.65657 -388.65657 -3.6271168 -3.5474789 -4.0817738 -3.2520978 -388.65657 0 1203600 -388.65657 -388.65657 0.09882345 0.015443748 0.74707715 -0.46605055 -388.65657 0 1203700 -388.65657 -388.65657 -0.060943343 -0.055118293 -0.11743435 -0.010277382 -388.65657 0 1203800 -388.65657 -388.65657 -0.0037798674 -0.0051040485 -0.003348845 -0.0028867088 -388.65657 0 1203900 -388.65657 -388.65657 1.2352665e-05 3.0278214e-06 1.4844693e-05 1.9185481e-05 -388.65657 0 1203986 -388.65657 -388.65657 -5.445817e-06 -9.4346278e-06 -4.5088504e-06 -2.3939728e-06 -388.65657 0 Loop time of 0.971093 on 1 procs for 703 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 = -388.648041387 -388.65656993 -388.65656993 Force two-norm initial, final = 0.934127 1.2815e-08 Force max component initial, final = 0.817789 1.12468e-08 Final line search alpha, max atom move = 1 1.12468e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79647 | 0.79647 | 0.79647 | 0.0 | 82.02 Neigh | 0.062011 | 0.062011 | 0.062011 | 0.0 | 6.39 Comm | 0.017193 | 0.017193 | 0.017193 | 0.0 | 1.77 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.07 Other | | 0.09458 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203986 -388.59267 -388.59267 341.1662 328.87875 82.772066 611.8478 -388.59267 0 1204000 -388.59918 -388.59918 -78.910491 -183.41378 -18.242118 -35.075579 -388.59918 0 1204100 -388.60191 -388.60191 -0.96326797 -2.3438989 1.0717738 -1.6176788 -388.60191 0 1204200 -388.60204 -388.60204 2.2821657 3.2264995 2.6541902 0.96580755 -388.60204 0 1204300 -388.60204 -388.60204 2.8261655 3.2531823 -1.7904049 7.0157189 -388.60204 0 1204400 -388.60205 -388.60205 0.17056722 0.12540037 0.19515786 0.19114343 -388.60205 0 1204500 -388.60205 -388.60205 0.029260799 0.079518025 -0.059608415 0.067872788 -388.60205 0 1204600 -388.60205 -388.60205 0.032623863 0.037190637 0.034588754 0.026092197 -388.60205 0 1204700 -388.60205 -388.60205 -0.045338796 -0.053644784 -0.040492005 -0.041879601 -388.60205 0 1204791 -388.60205 -388.60205 0.00084126907 0.00055206101 0.0010779573 0.00089378892 -388.60205 0 Loop time of 0.878185 on 1 procs for 805 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.592674548 -388.602050823 -388.602050823 Force two-norm initial, final = 0.863361 1.94399e-06 Force max component initial, final = 0.729436 1.28687e-06 Final line search alpha, max atom move = 1 1.28687e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67434 | 0.67434 | 0.67434 | 0.0 | 76.79 Neigh | 0.047451 | 0.047451 | 0.047451 | 0.0 | 5.40 Comm | 0.022925 | 0.022925 | 0.022925 | 0.0 | 2.61 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.10 Other | | 0.1324 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204791 -388.5636 -388.5636 305.73189 364.90939 60.664331 491.62195 -388.5636 0 1204800 -388.56891 -388.56891 46.67807 52.931095 80.98283 6.1202838 -388.56891 0 1204900 -388.57622 -388.57622 4.8243795 15.569086 6.4644323 -7.5603792 -388.57622 0 1205000 -388.57627 -388.57627 -1.5157269 -1.5560847 -1.7250641 -1.266032 -388.57627 0 1205100 -388.57628 -388.57628 -0.33908436 -0.4156263 -0.10628797 -0.4953388 -388.57628 0 1205200 -388.57628 -388.57628 0.10021842 -0.072799642 0.25729922 0.1161557 -388.57628 0 1205300 -388.57628 -388.57628 -0.01850419 -0.028542896 0.0014066786 -0.028376352 -388.57628 0 1205400 -388.57628 -388.57628 -0.00032119838 -0.00027160266 -0.00039228448 -0.000299708 -388.57628 0 1205500 -388.57628 -388.57628 6.0554286e-06 6.6806939e-06 5.6873141e-06 5.7982778e-06 -388.57628 0 1205600 -388.57628 -388.57628 -5.6145483e-09 -6.795623e-09 4.7118813e-09 -1.4759903e-08 -388.57628 0 1205700 -388.57628 -388.57628 3.7178172e-09 2.9110572e-08 -8.8859236e-09 -9.0711972e-09 -388.57628 0 1205709 -388.57628 -388.57628 5.0047088e-10 -1.940294e-09 -8.6548075e-10 4.3071874e-09 -388.57628 0 Loop time of 0.809548 on 1 procs for 918 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.563603667 -388.576278082 -388.576278082 Force two-norm initial, final = 0.75446 8.6276e-12 Force max component initial, final = 0.586728 5.13829e-12 Final line search alpha, max atom move = 1 5.13829e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65869 | 0.65869 | 0.65869 | 0.0 | 81.37 Neigh | 0.040604 | 0.040604 | 0.040604 | 0.0 | 5.02 Comm | 0.027138 | 0.027138 | 0.027138 | 0.0 | 3.35 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.13 Other | | 0.08189 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205709 -388.56635 -388.56635 264.39321 316.2884 57.411859 419.47939 -388.56635 0 1205800 -388.57269 -388.57269 -19.829313 -24.806552 -10.818365 -23.863021 -388.57269 0 1205900 -388.57291 -388.57291 -5.685999 -2.1377958 -6.9695399 -7.9506613 -388.57291 0 1206000 -388.57297 -388.57297 -6.1455802 -4.8080215 -3.7591821 -9.8695369 -388.57297 0 1206100 -388.57303 -388.57303 -12.262476 -13.382591 -15.448567 -7.9562683 -388.57303 0 1206200 -388.57304 -388.57304 0.079928342 -0.64656131 0.4154549 0.47089143 -388.57304 0 1206300 -388.57304 -388.57304 0.03615916 -0.18073256 0.15876379 0.13044625 -388.57304 0 1206400 -388.57304 -388.57304 0.075876075 0.00071284245 0.091193065 0.13572232 -388.57304 0 1206500 -388.57304 -388.57304 -2.2216949e-05 0.00015845343 0.00021700386 -0.00044210814 -388.57304 0 1206600 -388.57304 -388.57304 -4.7225644e-06 -5.8786433e-05 2.1656567e-05 2.2962173e-05 -388.57304 0 1206700 -388.57304 -388.57304 -4.636875e-09 2.1143927e-07 1.4798503e-08 -2.401484e-07 -388.57304 0 1206793 -388.57304 -388.57304 -2.5228175e-09 -1.9783055e-09 -1.0351304e-09 -4.5550167e-09 -388.57304 0 Loop time of 1.54171 on 1 procs for 1084 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 = -388.566348272 -388.573038081 -388.573038081 Force two-norm initial, final = 0.643861 1.59196e-11 Force max component initial, final = 0.501476 5.44496e-12 Final line search alpha, max atom move = 1 5.44496e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1672 | 1.1672 | 1.1672 | 0.0 | 75.71 Neigh | 0.15727 | 0.15727 | 0.15727 | 0.0 | 10.20 Comm | 0.07368 | 0.07368 | 0.07368 | 0.0 | 4.78 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.07 Other | | 0.1424 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 283 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206793 -388.57584 -388.57584 175.38502 205.97321 52.559922 267.62195 -388.57584 0 1206800 -388.57672 -388.57672 5.9480876 -6.4897448 50.362854 -26.028846 -388.57672 0 1206900 -388.57789 -388.57789 -2.5447626 -3.9826937 -12.279803 8.6282092 -388.57789 0 1207000 -388.57805 -388.57805 6.7364902 15.769479 2.0368832 2.403108 -388.57805 0 1207100 -388.57811 -388.57811 6.9141058 -0.14764874 14.982633 5.9073335 -388.57811 0 1207200 -388.57817 -388.57817 -0.26254819 0.0062535019 -0.5644536 -0.22944448 -388.57817 0 1207300 -388.57817 -388.57817 -0.23527127 -0.19131158 0.16339603 -0.67789825 -388.57817 0 1207400 -388.57817 -388.57817 -0.80726427 -0.80214939 -0.097250741 -1.5223927 -388.57817 0 1207500 -388.57817 -388.57817 0.94607047 0.60708748 0.8820182 1.3491057 -388.57817 0 1207600 -388.57817 -388.57817 -0.0011403474 0.0032825581 -0.016588882 0.0098852819 -388.57817 0 1207609 -388.57817 -388.57817 0.0041471181 -0.013701565 0.038841061 -0.012698142 -388.57817 0 Loop time of 1.34701 on 1 procs for 816 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 = -388.57583657 -388.578174708 -388.578174708 Force two-norm initial, final = 0.415934 5.19067e-05 Force max component initial, final = 0.320322 4.65274e-05 Final line search alpha, max atom move = 1 4.65274e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99135 | 0.99135 | 0.99135 | 0.0 | 73.60 Neigh | 0.14055 | 0.14055 | 0.14055 | 0.0 | 10.43 Comm | 0.086803 | 0.086803 | 0.086803 | 0.0 | 6.44 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.06 Other | | 0.1273 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 266 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207609 -388.5813 -388.5813 55.317807 58.567623 19.562089 87.823708 -388.5813 0 1207700 -388.58153 -388.58153 3.7397034 8.2251965 1.075346 1.9185678 -388.58153 0 1207800 -388.58153 -388.58153 1.3198942 0.69523759 2.7570836 0.50736155 -388.58153 0 1207900 -388.58153 -388.58153 1.6942162 -0.12892222 3.5359083 1.6756626 -388.58153 0 1208000 -388.58153 -388.58153 1.6708917 1.6974506 1.276158 2.0390663 -388.58153 0 1208100 -388.58154 -388.58154 0.80374459 0.88480812 0.7084149 0.81801076 -388.58154 0 1208200 -388.58154 -388.58154 0.26361001 0.33586086 0.33466303 0.12030615 -388.58154 0 1208300 -388.58154 -388.58154 0.21774644 0.012280506 0.28510757 0.35585123 -388.58154 0 1208400 -388.58154 -388.58154 -0.0026856057 -0.0058901929 -0.037788787 0.035622163 -388.58154 0 1208500 -388.58154 -388.58154 -0.0012057473 -0.00095550596 0.00012563308 -0.0027873691 -388.58154 0 1208600 -388.58154 -388.58154 2.9610797e-05 -3.4365262e-05 0.00027021331 -0.00014701566 -388.58154 0 1208700 -388.58154 -388.58154 -1.0863165e-07 -1.686606e-07 -1.6866277e-07 1.1428417e-08 -388.58154 0 1208759 -388.58154 -388.58154 1.6176103e-09 1.1926359e-08 1.1570335e-08 -1.8643863e-08 -388.58154 0 Loop time of 1.53609 on 1 procs for 1150 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 = -388.581303006 -388.581536525 -388.581536525 Force two-norm initial, final = 0.130804 5.472e-11 Force max component initial, final = 0.105193 2.23313e-11 Final line search alpha, max atom move = 1 2.23313e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3082 | 1.3082 | 1.3082 | 0.0 | 85.16 Neigh | 0.029447 | 0.029447 | 0.029447 | 0.0 | 1.92 Comm | 0.03858 | 0.03858 | 0.03858 | 0.0 | 2.51 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.07 Other | | 0.1586 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1208759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208759 -388.58015 -388.58015 -52.785179 -38.71635 -16.295035 -103.34415 -388.58015 0 1208800 -388.58032 -388.58032 0.39215928 6.2136361 -7.9383319 2.9011736 -388.58032 0 1208900 -388.58035 -388.58035 0.18626943 -0.35347981 1.1987965 -0.28650841 -388.58035 0 1209000 -388.58035 -388.58035 0.047748935 -0.086794322 0.1473245 0.082716628 -388.58035 0 1209100 -388.58035 -388.58035 0.049701581 0.044818589 0.039584642 0.064701513 -388.58035 0 1209200 -388.58035 -388.58035 -0.0019223158 -0.00172302 -0.001991619 -0.0020523083 -388.58035 0 1209300 -388.58035 -388.58035 -7.9518048e-05 -7.338093e-05 -8.6656668e-05 -7.8516546e-05 -388.58035 0 1209369 -388.58035 -388.58035 -3.3837774e-07 -4.267426e-07 -3.0309115e-07 -2.8529947e-07 -388.58035 0 Loop time of 0.536278 on 1 procs for 610 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.580147228 -388.580353375 -388.580353375 Force two-norm initial, final = 0.135292 1.04979e-09 Force max component initial, final = 0.12381 5.11157e-10 Final line search alpha, max atom move = 1 5.11157e-10 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43806 | 0.43806 | 0.43806 | 0.0 | 81.69 Neigh | 0.027869 | 0.027869 | 0.027869 | 0.0 | 5.20 Comm | 0.014047 | 0.014047 | 0.014047 | 0.0 | 2.62 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.11 Other | | 0.05561 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209369 -388.57467 -388.57467 -148.7347 -150.57729 -49.442303 -246.18452 -388.57467 0 1209400 -388.57601 -388.57601 7.3639943 9.4429895 14.807924 -2.1589303 -388.57601 0 1209500 -388.57629 -388.57629 2.4628131 0.42891241 3.6294891 3.3300379 -388.57629 0 1209600 -388.57629 -388.57629 2.2032347 4.2179381 -0.64747337 3.0392395 -388.57629 0 1209700 -388.57629 -388.57629 1.126457 1.4148252 2.3713902 -0.40684451 -388.57629 0 1209800 -388.57629 -388.57629 0.18546606 0.14665183 -0.051715626 0.46146196 -388.57629 0 1209900 -388.57629 -388.57629 0.22250592 -0.070024096 -0.089861226 0.82740309 -388.57629 0 1210000 -388.57629 -388.57629 0.45058551 0.76319165 0.0037814051 0.58478349 -388.57629 0 1210100 -388.57629 -388.57629 -0.0316693 -0.053462049 -0.013547549 -0.027998301 -388.57629 0 1210200 -388.57629 -388.57629 -0.0012461173 -0.0010470988 -0.0015529491 -0.0011383041 -388.57629 0 1210300 -388.57629 -388.57629 -2.2795662e-05 0.00011376924 1.860576e-05 -0.00020076199 -388.57629 0 1210400 -388.57629 -388.57629 1.0300323e-07 1.5029876e-07 1.4566591e-07 1.3045008e-08 -388.57629 0 1210500 -388.57629 -388.57629 1.1825233e-09 2.7449789e-09 -1.3886683e-10 9.4145774e-10 -388.57629 0 1210513 -388.57629 -388.57629 -1.5597797e-09 -1.1419794e-10 -1.5673207e-08 1.1108065e-08 -388.57629 0 Loop time of 0.841963 on 1 procs for 1144 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.574669341 -388.576293475 -388.576293475 Force two-norm initial, final = 0.356191 2.55167e-11 Force max component initial, final = 0.294881 1.87618e-11 Final line search alpha, max atom move = 1 1.87618e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70672 | 0.70672 | 0.70672 | 0.0 | 83.94 Neigh | 0.018924 | 0.018924 | 0.018924 | 0.0 | 2.25 Comm | 0.023984 | 0.023984 | 0.023984 | 0.0 | 2.85 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.12 Other | | 0.09113 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210513 -388.57262 -388.57262 -246.19531 -287.38822 -66.362397 -384.83531 -388.57262 0 1210600 -388.57741 -388.57741 23.142874 26.170627 41.420264 1.8377304 -388.57741 0 1210700 -388.57756 -388.57756 12.695979 16.920795 -5.8436956 27.010837 -388.57756 0 1210800 -388.57761 -388.57761 6.0996027 5.8888617 0.35657703 12.053369 -388.57761 0 1210900 -388.57771 -388.57771 1.1162878 2.1208054 1.182833 0.045224981 -388.57771 0 1211000 -388.57772 -388.57772 0.59543888 -0.27960445 0.2702448 1.7956763 -388.57772 0 1211100 -388.57772 -388.57772 0.27099908 0.28347129 0.016280196 0.51324577 -388.57772 0 1211200 -388.57772 -388.57772 0.26326697 0.76197906 0.20830491 -0.18048304 -388.57772 0 1211300 -388.57772 -388.57772 -0.0082296293 -0.0075692102 -0.012049187 -0.0050704909 -388.57772 0 1211355 -388.57772 -388.57772 -0.00018864407 -0.00024062544 0.00072123871 -0.0010465455 -388.57772 0 Loop time of 0.639329 on 1 procs for 842 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.572615534 -388.577719691 -388.577719691 Force two-norm initial, final = 0.589862 1.86089e-06 Force max component initial, final = 0.460699 1.25291e-06 Final line search alpha, max atom move = 1 1.25291e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45488 | 0.45488 | 0.45488 | 0.0 | 71.15 Neigh | 0.10394 | 0.10394 | 0.10394 | 0.0 | 16.26 Comm | 0.024412 | 0.024412 | 0.024412 | 0.0 | 3.82 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.03 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.12 Other | | 0.05519 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 306 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211355 -388.5875 -388.5875 -303.89294 -355.06115 -69.276936 -487.34072 -388.5875 0 1211400 -388.59693 -388.59693 29.228102 45.698491 78.935635 -36.949819 -388.59693 0 1211500 -388.59836 -388.59836 -3.0957353 -1.8295657 9.5039882 -16.961628 -388.59836 0 1211600 -388.59837 -388.59837 0.045228591 0.024366353 -0.026850717 0.13817014 -388.59837 0 1211700 -388.59838 -388.59838 -0.41231964 -0.58432368 -0.3326586 -0.31997662 -388.59838 0 1211800 -388.59838 -388.59838 -4.8911962e-05 7.1829401e-06 -0.00015830597 4.3871474e-06 -388.59838 0 1211900 -388.59838 -388.59838 -3.4920549e-06 -2.2093888e-05 7.1470989e-05 -5.9853265e-05 -388.59838 0 1212000 -388.59838 -388.59838 5.2312799e-07 5.4628645e-07 3.264914e-07 6.9660611e-07 -388.59838 0 1212100 -388.59838 -388.59838 -1.507109e-09 -2.9250143e-09 -2.2073419e-10 -1.3755785e-09 -388.59838 0 1212200 -388.59838 -388.59838 2.4768298e-09 1.0065898e-09 1.0383922e-09 5.3855075e-09 -388.59838 0 1212217 -388.59838 -388.59838 4.6192127e-11 -4.8969079e-10 -1.4485115e-09 2.0767787e-09 -388.59838 0 Loop time of 0.660934 on 1 procs for 862 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.587501119 -388.598375123 -388.598375123 Force two-norm initial, final = 0.740047 3.44814e-12 Force max component initial, final = 0.582753 2.48408e-12 Final line search alpha, max atom move = 1 2.48408e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52538 | 0.52538 | 0.52538 | 0.0 | 79.49 Neigh | 0.031564 | 0.031564 | 0.031564 | 0.0 | 4.78 Comm | 0.032066 | 0.032066 | 0.032066 | 0.0 | 4.85 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.12 Other | | 0.07099 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14557 ave 14557 max 14557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14557 Ave neighs/atom = 125.491 Neighbor list builds = 86 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212217 -388.63479 -388.63479 -323.33199 -346.46163 -78.848817 -544.68553 -388.63479 0 1212300 -388.64665 -388.64665 2.3580246 112.8755 -59.926489 -45.874933 -388.64665 0 1212400 -388.64715 -388.64715 8.5453301 -11.51312 45.65147 -8.5023597 -388.64715 0 1212500 -388.64726 -388.64726 -1.1105191 -1.5687228 -0.0043054604 -1.758529 -388.64726 0 1212600 -388.64727 -388.64727 2.4357786 4.1204311 1.4982733 1.6886314 -388.64727 0 1212700 -388.64727 -388.64727 0.0013565197 0.0016054296 0.0011091149 0.0013550145 -388.64727 0 1212800 -388.64727 -388.64727 0.00055934481 -0.0013093695 0.0041608946 -0.0011734907 -388.64727 0 1212900 -388.64727 -388.64727 3.7839817e-05 2.1853734e-05 3.578363e-05 5.5882087e-05 -388.64727 0 1213000 -388.64727 -388.64727 2.4809309e-08 4.7631459e-08 6.8534181e-08 -4.1737714e-08 -388.64727 0 1213075 -388.64727 -388.64727 1.2228683e-08 2.2168827e-08 1.4218774e-08 2.9844787e-10 -388.64727 0 Loop time of 0.702478 on 1 procs for 858 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.634792003 -388.64726656 -388.64726656 Force two-norm initial, final = 0.7982 3.17723e-11 Force max component initial, final = 0.650311 2.6435e-11 Final line search alpha, max atom move = 1 2.6435e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5338 | 0.5338 | 0.5338 | 0.0 | 75.99 Neigh | 0.057402 | 0.057402 | 0.057402 | 0.0 | 8.17 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 3.03 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.11 Other | | 0.08911 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213075 -388.70886 -388.70886 -326.67502 -285.66838 -93.039463 -601.31722 -388.70886 0 1213100 -388.71652 -388.71652 -448.36504 -370.44325 -477.49476 -497.15711 -388.71652 0 1213200 -388.7179 -388.7179 0.089467277 4.2573902 -1.3432424 -2.6457459 -388.7179 0 1213300 -388.71791 -388.71791 0.29417657 -0.088193819 0.2589645 0.71175903 -388.71791 0 1213400 -388.71791 -388.71791 0.41840931 0.8680316 0.55655769 -0.16936136 -388.71791 0 1213500 -388.71791 -388.71791 1.1715829 1.2497364 1.0271717 1.2378408 -388.71791 0 1213600 -388.71791 -388.71791 0.0002850625 0.00054658579 0.0004579588 -0.00014935709 -388.71791 0 1213700 -388.71791 -388.71791 -4.2375914e-06 -5.4976094e-06 -1.9242323e-06 -5.2909324e-06 -388.71791 0 1213800 -388.71791 -388.71791 2.2585794e-08 2.5000913e-08 2.8976443e-08 1.3780025e-08 -388.71791 0 1213842 -388.71791 -388.71791 -1.3203788e-08 -1.1951809e-08 1.5469369e-08 -4.3128925e-08 -388.71791 0 Loop time of 0.974273 on 1 procs for 767 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70885942 -388.717910454 -388.717910454 Force two-norm initial, final = 0.829903 7.05965e-11 Force max component initial, final = 0.717022 5.14335e-11 Final line search alpha, max atom move = 1 5.14335e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76971 | 0.76971 | 0.76971 | 0.0 | 79.00 Neigh | 0.063467 | 0.063467 | 0.063467 | 0.0 | 6.51 Comm | 0.04881 | 0.04881 | 0.04881 | 0.0 | 5.01 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.09 Other | | 0.09128 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213842 -388.79542 -388.79542 -379.38105 -308.3753 -134.15692 -695.61093 -388.79542 0 1213900 -388.80478 -388.80478 -10.890751 3.6266337 10.805253 -47.104139 -388.80478 0 1214000 -388.80517 -388.80517 6.3217432 14.117549 9.6292965 -4.7816155 -388.80517 0 1214100 -388.80523 -388.80523 10.272813 21.316183 -3.4665435 12.968801 -388.80523 0 1214200 -388.80529 -388.80529 39.83262 48.368629 57.464049 13.665182 -388.80529 0 1214300 -388.80532 -388.80532 -2.1807486 -5.8816383 0.20141653 -0.86202387 -388.80532 0 1214400 -388.80533 -388.80533 -2.0591848 0.58733492 -3.3526506 -3.4122387 -388.80533 0 1214500 -388.80533 -388.80533 -0.59423975 -0.9098941 -0.32707297 -0.54575217 -388.80533 0 1214600 -388.80533 -388.80533 0.18997934 0.10628459 1.1334652 -0.66981173 -388.80533 0 1214700 -388.80533 -388.80533 0.0084049492 0.0036136418 0.11559222 -0.093991011 -388.80533 0 1214800 -388.80533 -388.80533 0.004254497 0.015536333 0.031573754 -0.034346596 -388.80533 0 1214807 -388.80533 -388.80533 -0.020127176 -0.03224599 -0.0062896935 -0.021845845 -388.80533 0 Loop time of 0.875753 on 1 procs for 965 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.795419845 -388.805327615 -388.805327615 Force two-norm initial, final = 0.954893 6.05751e-05 Force max component initial, final = 0.828747 3.83856e-05 Final line search alpha, max atom move = 1 3.83856e-05 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61978 | 0.61978 | 0.61978 | 0.0 | 70.77 Neigh | 0.1365 | 0.1365 | 0.1365 | 0.0 | 15.59 Comm | 0.033767 | 0.033767 | 0.033767 | 0.0 | 3.86 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.13 Other | | 0.08441 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 306 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214807 -388.89865 -388.89865 -446.29446 -324.21976 -162.35582 -852.3078 -388.89865 0 1214900 -388.90944 -388.90944 19.812935 16.872907 -7.4857803 50.051679 -388.90944 0 1215000 -388.90985 -388.90985 10.061618 8.1209451 -2.8610533 24.924961 -388.90985 0 1215100 -388.90998 -388.90998 11.51027 -2.2698152 15.537899 21.262726 -388.90998 0 1215200 -388.91013 -388.91013 -0.3457905 1.8459195 -0.81929881 -2.0639922 -388.91013 0 1215300 -388.91013 -388.91013 -0.36806363 -0.46473869 0.0065409861 -0.64599317 -388.91013 0 1215400 -388.91013 -388.91013 -0.2744248 -0.45676842 0.12835644 -0.49486243 -388.91013 0 1215500 -388.91013 -388.91013 -0.1354509 -0.33947945 0.036284927 -0.10315818 -388.91013 0 1215600 -388.91013 -388.91013 0.00018865166 -0.0014754578 0.002966382 -0.00092496924 -388.91013 0 1215679 -388.91013 -388.91013 -0.00014829993 -0.0001863816 -0.00015938982 -9.9128373e-05 -388.91013 0 Loop time of 1.00241 on 1 procs for 872 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.898648833 -388.910129958 -388.910129958 Force two-norm initial, final = 1.14083 3.18458e-07 Force max component initial, final = 1.01455 2.21661e-07 Final line search alpha, max atom move = 1 2.21661e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66504 | 0.66504 | 0.66504 | 0.0 | 66.34 Neigh | 0.21069 | 0.21069 | 0.21069 | 0.0 | 21.02 Comm | 0.045645 | 0.045645 | 0.045645 | 0.0 | 4.55 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.10 Other | | 0.07987 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 304 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215679 -389.01622 -389.01622 -448.93736 -299.33397 -142.52552 -904.9526 -389.01622 0 1215700 -389.02565 -389.02565 -75.739182 -144.28924 -145.69452 62.766209 -389.02565 0 1215800 -389.02741 -389.02741 -4.3264066 -7.6774039 -13.07847 7.7766537 -389.02741 0 1215900 -389.02744 -389.02744 8.8184034 3.714206 7.978993 14.762011 -389.02744 0 1216000 -389.02744 -389.02744 0.37208208 0.24213507 0.71938974 0.15472145 -389.02744 0 1216100 -389.02744 -389.02744 0.011262323 0.0094188148 0.0067561851 0.017611968 -389.02744 0 1216200 -389.02744 -389.02744 0.00028621195 -0.00026634145 0.0013620481 -0.00023707075 -389.02744 0 1216300 -389.02744 -389.02744 1.3022736e-06 3.3184018e-06 -1.8250233e-06 2.4134422e-06 -389.02744 0 1216400 -389.02744 -389.02744 3.1880811e-08 3.5474266e-08 2.3758855e-08 3.6409311e-08 -389.02744 0 1216500 -389.02744 -389.02744 4.7071614e-08 3.10026e-08 9.3052381e-08 1.7159861e-08 -389.02744 0 1216551 -389.02744 -389.02744 -4.2883633e-09 -3.2551783e-09 -3.6732925e-09 -5.936619e-09 -389.02744 0 Loop time of 0.743114 on 1 procs for 872 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016219975 -389.027436045 -389.027436045 Force two-norm initial, final = 1.18699 9.38642e-12 Force max component initial, final = 1.07626 7.06137e-12 Final line search alpha, max atom move = 1 7.06137e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58569 | 0.58569 | 0.58569 | 0.0 | 78.82 Neigh | 0.048537 | 0.048537 | 0.048537 | 0.0 | 6.53 Comm | 0.026394 | 0.026394 | 0.026394 | 0.0 | 3.55 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.13 Other | | 0.08134 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 120 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216551 -389.13908 -389.13908 -421.46338 -243.35917 -107.56929 -913.46167 -389.13908 0 1216600 -389.14896 -389.14896 -1.48767 6.2387738 -20.351034 9.6492506 -389.14896 0 1216700 -389.1494 -389.1494 -2.7228641 -4.9274555 0.49138824 -3.732525 -389.1494 0 1216800 -389.1494 -389.1494 0.65578196 -0.076277923 -0.20530413 2.2489279 -389.1494 0 1216900 -389.1494 -389.1494 0.13367283 0.12065726 0.16606982 0.11429141 -389.1494 0 1217000 -389.1494 -389.1494 0.00065822726 -0.006136534 0.00016018466 0.0079510311 -389.1494 0 1217100 -389.1494 -389.1494 0.001763115 0.00068218481 0.0056421441 -0.001034984 -389.1494 0 1217200 -389.1494 -389.1494 -5.7868788e-05 4.8927894e-05 -9.5828763e-05 -0.0001267055 -389.1494 0 1217300 -389.1494 -389.1494 1.5790502e-09 1.0574023e-06 -1.9660686e-07 -8.560583e-07 -389.1494 0 1217400 -389.1494 -389.1494 4.6885345e-10 -1.2000756e-10 1.2631631e-09 2.6340486e-10 -389.1494 0 1217495 -389.1494 -389.1494 -1.1574038e-09 -5.4305342e-10 -1.9833662e-09 -9.4579174e-10 -389.1494 0 Loop time of 0.996862 on 1 procs for 944 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.139078023 -389.149401509 -389.149401509 Force two-norm initial, final = 1.17219 2.97062e-12 Force max component initial, final = 1.08551 2.35521e-12 Final line search alpha, max atom move = 1 2.35521e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73996 | 0.73996 | 0.73996 | 0.0 | 74.23 Neigh | 0.098147 | 0.098147 | 0.098147 | 0.0 | 9.85 Comm | 0.047343 | 0.047343 | 0.047343 | 0.0 | 4.75 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.11 Other | | 0.1101 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 108 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217495 -389.25755 -389.25755 -372.01376 -190.01567 -99.102237 -826.92338 -389.25755 0 1217500 -389.26315 -389.26315 193.10014 77.359999 -68.968738 570.90916 -389.26315 0 1217600 -389.26587 -389.26587 22.69879 33.165322 22.354537 12.576511 -389.26587 0 1217700 -389.26589 -389.26589 -2.509075 -1.0401878 -3.5474026 -2.9396346 -389.26589 0 1217800 -389.26589 -389.26589 -1.2251925 -1.6641076 -0.52815524 -1.4833146 -389.26589 0 1217900 -389.26589 -389.26589 0.46493307 1.6209436 -0.86316248 0.63701815 -389.26589 0 1218000 -389.26589 -389.26589 -0.070417634 -0.21135859 0.11792936 -0.11782367 -389.26589 0 1218100 -389.26589 -389.26589 -0.0074116059 0.010806434 -0.03295668 -8.4571578e-05 -389.26589 0 1218108 -389.26589 -389.26589 0.002932914 0.035088241 -0.047853107 0.021563608 -389.26589 0 Loop time of 0.667052 on 1 procs for 613 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257550162 -389.265893341 -389.265893341 Force two-norm initial, final = 1.05563 8.11414e-05 Force max component initial, final = 0.982009 5.67963e-05 Final line search alpha, max atom move = 1 5.67963e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54179 | 0.54179 | 0.54179 | 0.0 | 81.22 Neigh | 0.038856 | 0.038856 | 0.038856 | 0.0 | 5.83 Comm | 0.016896 | 0.016896 | 0.016896 | 0.0 | 2.53 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.09 Other | | 0.06878 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 105 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218108 -389.36023 -389.36023 -283.70303 -85.995694 -84.293857 -680.81953 -389.36023 0 1218200 -389.36595 -389.36595 8.5458872 4.6845579 9.1794627 11.773641 -389.36595 0 1218300 -389.36597 -389.36597 1.7876448 2.8421042 3.3685836 -0.8477533 -389.36597 0 1218400 -389.36597 -389.36597 0.60831408 -0.035754651 0.64491144 1.2157854 -389.36597 0 1218500 -389.36598 -389.36598 -0.12866022 -0.010185971 0.29817724 -0.67397194 -389.36598 0 1218600 -389.36598 -389.36598 -0.30610479 -0.27870126 -0.33299933 -0.30661378 -389.36598 0 1218700 -389.36598 -389.36598 0.018452841 0.081629015 0.021769579 -0.04804007 -389.36598 0 1218800 -389.36598 -389.36598 0.020502167 0.021635265 0.010895406 0.02897583 -389.36598 0 1218900 -389.36598 -389.36598 -0.00014067438 -0.00048546778 -0.00025404596 0.00031749059 -389.36598 0 1219000 -389.36598 -389.36598 -5.9156408e-06 -6.4481024e-06 -5.8257479e-06 -5.4730721e-06 -389.36598 0 1219100 -389.36598 -389.36598 -1.9630798e-09 2.285824e-09 -1.8040522e-08 9.865458e-09 -389.36598 0 1219200 -389.36598 -389.36598 4.1477421e-09 -1.6815779e-09 6.7659179e-09 7.3588865e-09 -389.36598 0 1219219 -389.36598 -389.36598 6.5342613e-10 6.281635e-10 1.6534905e-09 -3.2137557e-10 -389.36598 0 Loop time of 0.884735 on 1 procs for 1111 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360227553 -389.365975148 -389.365975148 Force two-norm initial, final = 0.857291 2.3662e-12 Force max component initial, final = 0.808064 1.96183e-12 Final line search alpha, max atom move = 1 1.96183e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71902 | 0.71902 | 0.71902 | 0.0 | 81.27 Neigh | 0.038885 | 0.038885 | 0.038885 | 0.0 | 4.40 Comm | 0.02909 | 0.02909 | 0.02909 | 0.0 | 3.29 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.12 Other | | 0.09645 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219219 -389.4361 -389.4361 -187.29743 4.9181904 -63.661093 -503.14939 -389.4361 0 1219300 -389.4393 -389.4393 14.308641 15.532195 30.865737 -3.4720099 -389.4393 0 1219400 -389.43939 -389.43939 5.2702945 2.1031431 -0.46154633 14.169287 -389.43939 0 1219500 -389.43941 -389.43941 2.4028165 4.9384218 4.4516086 -2.181581 -389.43941 0 1219600 -389.43942 -389.43942 1.3841475 -2.7855396 3.5058866 3.4320955 -389.43942 0 1219700 -389.43942 -389.43942 0.23571463 0.27745138 0.17010244 0.25959008 -389.43942 0 1219800 -389.43942 -389.43942 0.1104455 0.23195089 -0.072721732 0.17210734 -389.43942 0 1219900 -389.43942 -389.43942 0.18034601 0.063807291 0.2716727 0.20555803 -389.43942 0 1220000 -389.43942 -389.43942 0.0094858423 0.010999022 0.015104353 0.0023541524 -389.43942 0 1220100 -389.43942 -389.43942 -3.7387991e-07 -5.7881848e-07 -4.1725309e-06 3.6297096e-06 -389.43942 0 1220200 -389.43942 -389.43942 -7.7597966e-09 6.9422335e-09 -1.4962351e-08 -1.5259273e-08 -389.43942 0 1220248 -389.43942 -389.43942 -4.4036393e-08 -4.6542661e-08 -5.2766834e-08 -3.2799684e-08 -389.43942 0 Loop time of 1.19339 on 1 procs for 1029 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436100946 -389.439421815 -389.439421815 Force two-norm initial, final = 0.630377 9.46647e-11 Force max component initial, final = 0.596956 6.25918e-11 Final line search alpha, max atom move = 1 6.25918e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92623 | 0.92623 | 0.92623 | 0.0 | 77.61 Neigh | 0.13608 | 0.13608 | 0.13608 | 0.0 | 11.40 Comm | 0.043322 | 0.043322 | 0.043322 | 0.0 | 3.63 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.09 Other | | 0.08646 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 208 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220248 -389.47882 -389.47882 -92.813146 35.513389 -30.306708 -283.64612 -389.47882 0 1220300 -389.47973 -389.47973 2.8205334 -6.5962137 -1.6832504 16.741064 -389.47973 0 1220400 -389.47977 -389.47977 -4.1022985 -8.5752628 1.5578124 -5.289445 -389.47977 0 1220500 -389.47978 -389.47978 -1.2866409 -2.5754012 0.56012386 -1.8446453 -389.47978 0 1220600 -389.47978 -389.47978 -0.33664565 0.13372221 0.45390334 -1.5975625 -389.47978 0 1220700 -389.47978 -389.47978 0.14562007 -0.24458667 0.50561855 0.17582833 -389.47978 0 1220800 -389.47978 -389.47978 0.26330297 0.22540607 0.30054767 0.26395516 -389.47978 0 1220900 -389.47978 -389.47978 0.022033396 0.085010013 -0.053906224 0.034996398 -389.47978 0 1221000 -389.47978 -389.47978 0.010089063 0.01036927 0.008244345 0.011653574 -389.47978 0 1221100 -389.47978 -389.47978 7.9488151e-06 8.0781731e-06 8.2099506e-06 7.5583215e-06 -389.47978 0 Loop time of 0.843826 on 1 procs for 852 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.47882122 -389.479780661 -389.479780661 Force two-norm initial, final = 0.355718 1.97324e-08 Force max component initial, final = 0.336443 9.73715e-09 Final line search alpha, max atom move = 1 9.73715e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69429 | 0.69429 | 0.69429 | 0.0 | 82.28 Neigh | 0.039769 | 0.039769 | 0.039769 | 0.0 | 4.71 Comm | 0.038589 | 0.038589 | 0.038589 | 0.0 | 4.57 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.11 Other | | 0.07011 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221100 -389.48526 -389.48526 44.262102 58.521366 31.427056 42.837883 -389.48526 0 1221200 -389.4853 -389.4853 0.55011493 0.63179399 1.1371501 -0.11859927 -389.4853 0 1221300 -389.4853 -389.4853 0.15769354 0.15565111 0.010970233 0.30645928 -389.4853 0 1221400 -389.4853 -389.4853 0.089051145 0.2084527 0.078675809 -0.019975069 -389.4853 0 1221500 -389.4853 -389.4853 0.00022725967 -0.0390487 0.0054679617 0.034262517 -389.4853 0 1221600 -389.4853 -389.4853 -5.5675363e-07 -5.8828025e-06 -2.0454992e-05 2.4667533e-05 -389.4853 0 1221700 -389.4853 -389.4853 -4.0794689e-06 -3.7796868e-06 -4.4410746e-06 -4.0176454e-06 -389.4853 0 1221800 -389.4853 -389.4853 -9.0954686e-09 -1.1842126e-08 -9.6430695e-09 -5.8012105e-09 -389.4853 0 1221830 -389.4853 -389.4853 5.559815e-09 6.5048655e-09 8.0483232e-09 2.1262562e-09 -389.4853 0 Loop time of 0.685154 on 1 procs for 730 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.485261699 -389.48529688 -389.48529688 Force two-norm initial, final = 0.0961835 1.30967e-11 Force max component initial, final = 0.0694062 9.54576e-12 Final line search alpha, max atom move = 1 9.54576e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57718 | 0.57718 | 0.57718 | 0.0 | 84.24 Neigh | 0.0017104 | 0.0017104 | 0.0017104 | 0.0 | 0.25 Comm | 0.043084 | 0.043084 | 0.043084 | 0.0 | 6.29 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.11 Other | | 0.06225 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221830 -389.46122 -389.46122 143.51455 71.153268 71.098241 288.29213 -389.46122 0 1221900 -389.46239 -389.46239 0.35290399 0.31950569 0.16776044 0.57144584 -389.46239 0 1222000 -389.46239 -389.46239 1.0121177 1.9477099 1.7188559 -0.63021282 -389.46239 0 1222100 -389.46239 -389.46239 0.19812497 -0.094247861 0.28525996 0.40336283 -389.46239 0 1222200 -389.46239 -389.46239 0.83460469 1.4871596 0.69901143 0.31764302 -389.46239 0 1222300 -389.46239 -389.46239 -0.029356579 -0.028637862 -0.034402915 -0.02502896 -389.46239 0 1222400 -389.46239 -389.46239 0.005000822 0.0053141607 0.0042073135 0.0054809917 -389.46239 0 1222500 -389.46239 -389.46239 -0.00020041876 -0.00012671841 -0.00020518263 -0.00026935524 -389.46239 0 1222529 -389.46239 -389.46239 -0.00029572844 -0.00028880318 -0.00036306578 -0.00023531635 -389.46239 0 Loop time of 0.466504 on 1 procs for 699 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46122279 -389.462389988 -389.462389988 Force two-norm initial, final = 0.382502 6.18628e-07 Force max component initial, final = 0.341933 4.30695e-07 Final line search alpha, max atom move = 1 4.30695e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37583 | 0.37583 | 0.37583 | 0.0 | 80.56 Neigh | 0.029438 | 0.029438 | 0.029438 | 0.0 | 6.31 Comm | 0.015076 | 0.015076 | 0.015076 | 0.0 | 3.23 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.12 Other | | 0.04546 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222529 -389.41775 -389.41775 149.98818 9.9651702 82.081843 357.91752 -389.41775 0 1222600 -389.41934 -389.41934 -0.39725691 -0.15702704 -2.8824099 1.8476662 -389.41934 0 1222700 -389.41935 -389.41935 -1.1728267 -1.3183655 -1.0969882 -1.1031265 -389.41935 0 1222800 -389.41935 -389.41935 -0.86881794 -0.52657595 -0.99618075 -1.0836971 -389.41935 0 1222900 -389.41935 -389.41935 -0.44391092 -0.4624619 -0.38302122 -0.48624964 -389.41935 0 1223000 -389.41935 -389.41935 0.10334379 -0.0319313 0.28169123 0.060271443 -389.41935 0 1223100 -389.41935 -389.41935 -0.0017676013 -0.012776258 -0.0025139725 0.0099874264 -389.41935 0 1223200 -389.41935 -389.41935 -0.00023479997 -0.00023763799 -0.00021516374 -0.00025159816 -389.41935 0 1223300 -389.41935 -389.41935 -4.7762446e-07 -5.039894e-07 -4.619318e-07 -4.6695217e-07 -389.41935 0 1223319 -389.41935 -389.41935 1.2513108e-08 1.0769802e-07 1.1249592e-07 -1.8265462e-07 -389.41935 0 Loop time of 0.919455 on 1 procs for 790 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417751746 -389.419350542 -389.419350542 Force two-norm initial, final = 0.458609 3.0753e-10 Force max component initial, final = 0.424586 2.16652e-10 Final line search alpha, max atom move = 1 2.16652e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76793 | 0.76793 | 0.76793 | 0.0 | 83.52 Neigh | 0.010557 | 0.010557 | 0.010557 | 0.0 | 1.15 Comm | 0.042146 | 0.042146 | 0.042146 | 0.0 | 4.58 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.09 Other | | 0.09786 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223319 -389.36267 -389.36267 132.1523 -55.322335 79.630993 372.14823 -389.36267 0 1223400 -389.36429 -389.36429 -0.62533663 -0.92603858 -0.42930979 -0.52066153 -389.36429 0 1223500 -389.3643 -389.3643 0.34981496 -0.30565507 1.103483 0.25161701 -389.3643 0 1223600 -389.3643 -389.3643 0.054586037 0.083475564 -0.0044689467 0.084751494 -389.3643 0 1223700 -389.3643 -389.3643 0.0020134793 -0.0037975885 0.019515293 -0.0096772669 -389.3643 0 1223800 -389.3643 -389.3643 6.3170849e-05 0.00086047662 0.00012800141 -0.00079896549 -389.3643 0 1223900 -389.3643 -389.3643 -4.0894255e-08 -4.3400048e-06 6.2325744e-07 3.5940646e-06 -389.3643 0 1224000 -389.3643 -389.3643 2.6507204e-07 2.4172969e-07 2.7427992e-07 2.7920649e-07 -389.3643 0 1224039 -389.3643 -389.3643 6.9728821e-09 9.5371908e-09 8.8993016e-09 2.4821539e-09 -389.3643 0 Loop time of 0.46635 on 1 procs for 720 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362670462 -389.364297766 -389.364297766 Force two-norm initial, final = 0.478031 2.58188e-11 Force max component initial, final = 0.441545 1.13193e-11 Final line search alpha, max atom move = 1 1.13193e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39015 | 0.39015 | 0.39015 | 0.0 | 83.66 Neigh | 0.011063 | 0.011063 | 0.011063 | 0.0 | 2.37 Comm | 0.01546 | 0.01546 | 0.01546 | 0.0 | 3.32 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.13 Other | | 0.04895 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224039 -389.30369 -389.30369 111.75061 -90.525164 70.781542 354.99544 -389.30369 0 1224100 -389.30508 -389.30508 4.7775465 5.9465124 7.396178 0.98994904 -389.30508 0 1224200 -389.30509 -389.30509 2.1170895 3.5982277 2.9191223 -0.1660816 -389.30509 0 1224300 -389.3051 -389.3051 3.3876132 1.7347178 5.8971669 2.530955 -389.3051 0 1224400 -389.30511 -389.30511 20.888484 24.456873 23.671408 14.53717 -389.30511 0 1224500 -389.30512 -389.30512 -0.14777066 -0.15218528 -0.19047849 -0.10064822 -389.30512 0 1224600 -389.30512 -389.30512 -0.01948841 -0.024459898 -0.015416094 -0.018589239 -389.30512 0 1224700 -389.30512 -389.30512 -0.0028077849 0.0021433719 -0.0028337222 -0.0077330043 -389.30512 0 1224800 -389.30512 -389.30512 0.00010113943 0.00010569635 0.00010488987 9.2832057e-05 -389.30512 0 1224900 -389.30512 -389.30512 1.0309148e-09 -1.7546e-08 -1.8499427e-09 2.2488687e-08 -389.30512 0 1225000 -389.30512 -389.30512 4.6916079e-08 4.5942487e-08 4.3101929e-08 5.1703821e-08 -389.30512 0 1225052 -389.30512 -389.30512 6.4992662e-10 -1.0528749e-09 2.3395329e-09 6.631218e-10 -389.30512 0 Loop time of 0.817119 on 1 procs for 1013 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303693522 -389.305116077 -389.305116077 Force two-norm initial, final = 0.461938 4.40823e-12 Force max component initial, final = 0.421262 2.77669e-12 Final line search alpha, max atom move = 1 2.77669e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67352 | 0.67352 | 0.67352 | 0.0 | 82.43 Neigh | 0.009433 | 0.009433 | 0.009433 | 0.0 | 1.15 Comm | 0.038594 | 0.038594 | 0.038594 | 0.0 | 4.72 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.12 Other | | 0.09442 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225052 -389.24743 -389.24743 110.50681 -66.453024 63.796853 334.17661 -389.24743 0 1225100 -389.2486 -389.2486 3.6612005 5.7304393 -2.67289 7.9260523 -389.2486 0 1225200 -389.24863 -389.24863 0.97766045 1.3731129 -0.0054643951 1.5653328 -389.24863 0 1225300 -389.24863 -389.24863 1.4323417 1.4801511 1.2025219 1.6143521 -389.24863 0 1225400 -389.24863 -389.24863 0.80959489 1.2617006 0.70539982 0.46168424 -389.24863 0 1225500 -389.24863 -389.24863 0.015448238 -0.017358362 0.034934907 0.028768168 -389.24863 0 1225600 -389.24863 -389.24863 0.00030785125 5.8622908e-05 8.5772881e-05 0.00077915797 -389.24863 0 1225700 -389.24863 -389.24863 -6.2262618e-05 5.1950118e-05 -0.00020421231 -3.4525661e-05 -389.24863 0 1225800 -389.24863 -389.24863 -1.9924597e-08 1.2333269e-06 -2.8848689e-07 -1.0046138e-06 -389.24863 0 1225814 -389.24863 -389.24863 -1.2885889e-07 3.0593357e-06 -3.2694509e-06 -1.7646145e-07 -389.24863 0 Loop time of 0.488574 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247431932 -389.248631782 -389.248631782 Force two-norm initial, final = 0.428371 5.34752e-09 Force max component initial, final = 0.396613 3.88103e-09 Final line search alpha, max atom move = 1 3.88103e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40903 | 0.40903 | 0.40903 | 0.0 | 83.72 Neigh | 0.011786 | 0.011786 | 0.011786 | 0.0 | 2.41 Comm | 0.016043 | 0.016043 | 0.016043 | 0.0 | 3.28 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.14 Other | | 0.0509 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225814 -389.19838 -389.19838 123.21932 -6.3690534 52.36735 323.65966 -389.19838 0 1225900 -389.19944 -389.19944 1.2909797 1.2455236 1.2716332 1.3557822 -389.19944 0 1226000 -389.19944 -389.19944 0.49936968 0.8028617 -0.29928714 0.99453447 -389.19944 0 1226100 -389.19944 -389.19944 0.28406026 0.29676819 0.24873172 0.30668088 -389.19944 0 1226200 -389.19944 -389.19944 0.0045167394 0.058352575 0.0046210332 -0.04942339 -389.19944 0 1226300 -389.19944 -389.19944 0.00048254662 0.0006871707 0.0037911046 -0.0030306354 -389.19944 0 1226400 -389.19944 -389.19944 0.00064680712 -0.00021665379 0.0019076842 0.000249391 -389.19944 0 1226500 -389.19944 -389.19944 1.6515848e-06 1.8123264e-06 1.2914786e-06 1.8509494e-06 -389.19944 0 1226534 -389.19944 -389.19944 -4.3442948e-08 1.5926172e-05 -1.7109202e-05 1.052701e-06 -389.19944 0 Loop time of 0.467839 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198381264 -389.199438503 -389.199438503 Force two-norm initial, final = 0.404357 2.79008e-08 Force max component initial, final = 0.384187 2.0314e-08 Final line search alpha, max atom move = 1 2.0314e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38853 | 0.38853 | 0.38853 | 0.0 | 83.05 Neigh | 0.013865 | 0.013865 | 0.013865 | 0.0 | 2.96 Comm | 0.015647 | 0.015647 | 0.015647 | 0.0 | 3.34 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.14 Other | | 0.04902 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226534 -389.15877 -389.15877 128.40176 41.610785 39.993165 303.60132 -389.15877 0 1226600 -389.15962 -389.15962 -2.2179075 -1.0028152 -4.0977942 -1.5531129 -389.15962 0 1226700 -389.15963 -389.15963 1.5656581 0.81793224 2.507973 1.3710691 -389.15963 0 1226800 -389.15963 -389.15963 1.744428 2.4608419 1.2318395 1.5406026 -389.15963 0 1226900 -389.15963 -389.15963 0.39043439 0.65669827 0.12728206 0.38732284 -389.15963 0 1227000 -389.15963 -389.15963 0.023275931 -0.0066129038 0.022168246 0.054272451 -389.15963 0 1227100 -389.15963 -389.15963 0.0013166784 -0.0037574277 0.0058919293 0.0018155336 -389.15963 0 1227200 -389.15963 -389.15963 5.9483295e-05 2.2504618e-05 7.6194254e-05 7.9751011e-05 -389.15963 0 1227300 -389.15963 -389.15963 -1.6688451e-08 9.176808e-08 1.6619888e-07 -3.0803231e-07 -389.15963 0 1227380 -389.15963 -389.15963 -8.0911067e-09 -8.727685e-09 -6.7826034e-09 -8.7630317e-09 -389.15963 0 Loop time of 0.546803 on 1 procs for 846 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.158767141 -389.159631015 -389.159631015 Force two-norm initial, final = 0.378729 1.76953e-11 Force max component initial, final = 0.360439 1.04026e-11 Final line search alpha, max atom move = 1 1.04026e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4565 | 0.4565 | 0.4565 | 0.0 | 83.48 Neigh | 0.012708 | 0.012708 | 0.012708 | 0.0 | 2.32 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 3.38 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.14 Other | | 0.0582 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 41 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 : 1227380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227380 -389.13019 -389.13019 132.88282 77.579482 40.205035 280.86394 -389.13019 0 1227400 -389.13072 -389.13072 13.712534 -11.303839 31.977949 20.463493 -389.13072 0 1227500 -389.13085 -389.13085 1.5711913 -0.72049296 2.9206604 2.5134063 -389.13085 0 1227600 -389.13085 -389.13085 1.1386144 1.5817391 -0.16338603 1.9974901 -389.13085 0 1227700 -389.13085 -389.13085 0.73928183 1.5833591 0.1314273 0.50305915 -389.13085 0 1227800 -389.13086 -389.13086 -0.34292903 -0.34481918 -0.3975172 -0.28645072 -389.13086 0 1227900 -389.13086 -389.13086 -0.0022981891 0.0051655432 -0.016350392 0.0042902812 -389.13086 0 1228000 -389.13086 -389.13086 -6.6789401e-06 4.558525e-06 -4.9097736e-06 -1.9685572e-05 -389.13086 0 1228099 -389.13086 -389.13086 2.3694271e-08 -3.1593423e-07 -1.8446983e-07 5.7148687e-07 -389.13086 0 Loop time of 0.452689 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.130187895 -389.130855533 -389.130855533 Force two-norm initial, final = 0.357341 2.95449e-09 Force max component initial, final = 0.333506 6.95847e-10 Final line search alpha, max atom move = 1 6.95847e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37264 | 0.37264 | 0.37264 | 0.0 | 82.32 Neigh | 0.01735 | 0.01735 | 0.01735 | 0.0 | 3.83 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 3.37 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.03 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.14 Other | | 0.04668 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228099 -389.11211 -389.11211 95.087369 40.99589 22.171365 222.09485 -389.11211 0 1228100 -389.11213 -389.11213 -56.512629 -84.39445 -97.704319 12.560884 -389.11213 0 1228200 -389.11246 -389.11246 -1.6181232 0.93372927 -2.3423283 -3.4457705 -389.11246 0 1228300 -389.11246 -389.11246 -0.72088386 -0.26066561 -1.1481369 -0.75384905 -389.11246 0 1228400 -389.11246 -389.11246 -0.1271092 0.06378371 -0.43521701 -0.0098943118 -389.11246 0 1228500 -389.11246 -389.11246 0.023838705 0.0017218465 0.023762601 0.046031668 -389.11246 0 1228600 -389.11246 -389.11246 -0.00050922929 0.0013715195 -0.0012324211 -0.0016667863 -389.11246 0 1228700 -389.11246 -389.11246 -5.5844079e-07 -2.7569911e-06 6.8070515e-07 4.0096359e-07 -389.11246 0 1228800 -389.11246 -389.11246 8.0759944e-08 -1.236909e-07 1.5992554e-07 2.0604519e-07 -389.11246 0 1228878 -389.11246 -389.11246 8.395713e-09 2.7246446e-08 1.5306252e-08 -1.7365559e-08 -389.11246 0 Loop time of 0.487364 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112110392 -389.112458609 -389.112458609 Force two-norm initial, final = 0.27326 7.77099e-11 Force max component initial, final = 0.263774 3.23638e-11 Final line search alpha, max atom move = 1 3.23638e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40441 | 0.40441 | 0.40441 | 0.0 | 82.98 Neigh | 0.014602 | 0.014602 | 0.014602 | 0.0 | 3.00 Comm | 0.016575 | 0.016575 | 0.016575 | 0.0 | 3.40 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.15 Other | | 0.05092 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228878 -389.10367 -389.10367 65.791136 11.95229 4.5102053 180.91091 -389.10367 0 1228900 -389.10382 -389.10382 8.7469777 3.0788122 4.4174239 18.744697 -389.10382 0 1229000 -389.10385 -389.10385 2.4292662 3.4751357 0.33579945 3.4768636 -389.10385 0 1229100 -389.10386 -389.10386 2.3804852 3.4914825 2.2274716 1.4225016 -389.10386 0 1229200 -389.10386 -389.10386 3.3038326 3.4397554 1.7339696 4.7377729 -389.10386 0 1229300 -389.10387 -389.10387 -0.39336268 -0.12667834 -1.1545465 0.10113682 -389.10387 0 1229400 -389.10387 -389.10387 -0.035416999 -0.061138946 -0.020503396 -0.024608655 -389.10387 0 1229500 -389.10387 -389.10387 -0.032223679 -0.074698348 0.010531564 -0.032504252 -389.10387 0 1229600 -389.10387 -389.10387 0.00056251188 0.00049977324 0.00060485647 0.00058290592 -389.10387 0 1229700 -389.10387 -389.10387 6.3667188e-09 -1.4193484e-07 2.6421558e-07 -1.0318059e-07 -389.10387 0 1229794 -389.10387 -389.10387 8.7362324e-10 3.1029303e-09 4.7816818e-09 -5.2637424e-09 -389.10387 0 Loop time of 0.544832 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.103671395 -389.103866632 -389.103866632 Force two-norm initial, final = 0.21673 1.91904e-11 Force max component initial, final = 0.214893 6.25181e-12 Final line search alpha, max atom move = 1 6.25181e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45011 | 0.45011 | 0.45011 | 0.0 | 82.62 Neigh | 0.020501 | 0.020501 | 0.020501 | 0.0 | 3.76 Comm | 0.018689 | 0.018689 | 0.018689 | 0.0 | 3.43 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.13 Other | | 0.05468 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229794 -389.10495 -389.10495 26.832549 -28.973413 -14.396891 123.86795 -389.10495 0 1229800 -389.10499 -389.10499 -28.765278 -34.263688 -32.873757 -19.158388 -389.10499 0 1229900 -389.10505 -389.10505 0.72719134 0.86980456 0.3776441 0.93412536 -389.10505 0 1230000 -389.10505 -389.10505 0.24689652 0.19113873 -0.049314448 0.59886528 -389.10505 0 1230100 -389.10505 -389.10505 0.047558993 0.04521045 0.065095513 0.032371017 -389.10505 0 1230200 -389.10505 -389.10505 -0.001736807 -0.0042051966 -0.013728475 0.012723251 -389.10505 0 1230300 -389.10505 -389.10505 -1.9044489e-06 1.6625621e-05 1.9657302e-05 -4.199627e-05 -389.10505 0 1230400 -389.10505 -389.10505 -3.6280346e-07 2.3837496e-05 -1.1380403e-05 -1.3545503e-05 -389.10505 0 1230500 -389.10505 -389.10505 3.2893806e-08 3.6996127e-08 2.5934456e-08 3.5750836e-08 -389.10505 0 1230593 -389.10505 -389.10505 9.5966716e-09 3.6810146e-08 -1.7999313e-08 9.9791817e-09 -389.10505 0 Loop time of 0.441203 on 1 procs for 799 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.104947119 -389.105048383 -389.105048383 Force two-norm initial, final = 0.153422 5.05159e-11 Force max component initial, final = 0.147151 4.37346e-11 Final line search alpha, max atom move = 1 4.37346e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37154 | 0.37154 | 0.37154 | 0.0 | 84.21 Neigh | 0.0091686 | 0.0091686 | 0.0091686 | 0.0 | 2.08 Comm | 0.014899 | 0.014899 | 0.014899 | 0.0 | 3.38 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.15 Other | | 0.04485 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1230593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230593 -389.11598 -389.11598 -10.151724 -55.151903 -27.39778 52.094512 -389.11598 0 1230600 -389.11609 -389.11609 4.3932758 3.6608418 4.6835501 4.8354355 -389.11609 0 1230700 -389.1161 -389.1161 0.44096802 0.28916019 0.35485632 0.67888756 -389.1161 0 1230800 -389.1161 -389.1161 0.066174081 -0.035918243 -0.032295192 0.26673568 -389.1161 0 1230900 -389.1161 -389.1161 0.010647646 0.011051674 0.0097107409 0.011180523 -389.1161 0 1231000 -389.1161 -389.1161 0.0021758353 0.0030721787 0.0015817273 0.0018735998 -389.1161 0 1231055 -389.1161 -389.1161 -1.2581056e-05 -1.272653e-05 -1.1834633e-05 -1.3182005e-05 -389.1161 0 Loop time of 0.265052 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.115981731 -389.116103026 -389.116103026 Force two-norm initial, final = 0.104838 2.62928e-08 Force max component initial, final = 0.0655223 1.56587e-08 Final line search alpha, max atom move = 1 1.56587e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2201 | 0.2201 | 0.2201 | 0.0 | 83.04 Neigh | 0.0084603 | 0.0084603 | 0.0084603 | 0.0 | 3.19 Comm | 0.0091672 | 0.0091672 | 0.0091672 | 0.0 | 3.46 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.03 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.14 Other | | 0.02687 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1231055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231055 -389.13786 -389.13786 -20.498173 -49.665951 -21.733131 9.9045642 -389.13786 0 1231100 -389.13808 -389.13808 -0.24591035 -0.057850656 0.043581168 -0.72346155 -389.13808 0 1231200 -389.13808 -389.13808 -0.011888974 0.57391292 -0.13276469 -0.47681515 -389.13808 0 1231300 -389.13808 -389.13808 -0.16309309 -0.30360516 -0.082196125 -0.10347797 -389.13808 0 1231400 -389.13808 -389.13808 0.0016326402 -0.026275412 0.064602845 -0.033429513 -389.13808 0 1231500 -389.13808 -389.13808 0.00034528816 0.002898761 0.0041863922 -0.0060492887 -389.13808 0 1231507 -389.13808 -389.13808 -0.011570805 -0.01207672 -0.01011167 -0.012524026 -389.13808 0 Loop time of 0.244139 on 1 procs for 452 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137861332 -389.13807945 -389.13807945 Force two-norm initial, final = 0.0889282 2.39449e-05 Force max component initial, final = 0.0590043 1.48774e-05 Final line search alpha, max atom move = 1 1.48774e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20943 | 0.20943 | 0.20943 | 0.0 | 85.78 Neigh | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.50 Comm | 0.0079591 | 0.0079591 | 0.0079591 | 0.0 | 3.26 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.15 Other | | 0.02513 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231507 -389.16954 -389.16954 -9.5323448 2.2903079 -22.812413 -8.0749298 -389.16954 0 1231600 -389.16982 -389.16982 -0.011636331 -0.011761003 -0.011666262 -0.011481728 -389.16982 0 1231700 -389.16982 -389.16982 -1.0188374e-05 -5.0153508e-05 1.0459963e-05 9.1284238e-06 -389.16982 0 1231800 -389.16982 -389.16982 2.7936261e-06 3.2682947e-06 1.7043227e-06 3.4082607e-06 -389.16982 0 1231900 -389.16982 -389.16982 1.3220414e-09 8.3969727e-09 1.2460767e-08 -1.6891615e-08 -389.16982 0 1231962 -389.16982 -389.16982 9.6075653e-09 9.5152993e-09 8.4579802e-09 1.0849416e-08 -389.16982 0 Loop time of 0.263365 on 1 procs for 455 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169536355 -389.169823836 -389.169823836 Force two-norm initial, final = 0.0744814 2.1478e-11 Force max component initial, final = 0.0271009 1.28884e-11 Final line search alpha, max atom move = 1 1.28884e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2264 | 0.2264 | 0.2264 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084794 | 0.0084794 | 0.0084794 | 0.0 | 3.22 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.14 Other | | 0.02806 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231962 -389.20932 -389.20932 -14.394558 29.449797 -27.517326 -45.116145 -389.20932 0 1232000 -389.2097 -389.2097 8.7325825 12.339419 4.9238072 8.9345216 -389.2097 0 1232100 -389.2097 -389.2097 0.45499167 -1.1507128 2.1391552 0.37653257 -389.2097 0 1232200 -389.2097 -389.2097 -0.34915367 -0.29792604 -0.32653374 -0.42300122 -389.2097 0 1232300 -389.2097 -389.2097 -0.19796361 -0.24242464 -0.23908089 -0.11238532 -389.2097 0 1232391 -389.2097 -389.2097 -1.9025194e-05 -0.00023554658 0.0010536818 -0.0008752108 -389.2097 0 Loop time of 0.264074 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209316668 -389.209702868 -389.209702868 Force two-norm initial, final = 0.105055 1.17827e-05 Force max component initial, final = 0.0535965 2.97057e-06 Final line search alpha, max atom move = 1 2.97057e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21562 | 0.21562 | 0.21562 | 0.0 | 81.65 Neigh | 0.011889 | 0.011889 | 0.011889 | 0.0 | 4.50 Comm | 0.0091422 | 0.0091422 | 0.0091422 | 0.0 | 3.46 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.15 Other | | 0.02694 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1232391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232391 -389.25368 -389.25368 -48.208356 22.392698 -25.954036 -141.06373 -389.25368 0 1232400 -389.25426 -389.25426 -24.59431 35.330105 -87.848298 -21.264738 -389.25426 0 1232500 -389.25434 -389.25434 -0.87296307 -2.8742554 0.42334092 -0.16797476 -389.25434 0 1232600 -389.25435 -389.25435 -0.42513877 -0.96974971 -1.2401511 0.93448446 -389.25435 0 1232700 -389.25435 -389.25435 -0.38576787 -0.56816036 -0.2174622 -0.37168106 -389.25435 0 1232800 -389.25435 -389.25435 -0.18599584 -0.20368685 -0.58064279 0.22634212 -389.25435 0 1232900 -389.25435 -389.25435 -0.0035562458 -0.0019127345 -0.0017813248 -0.006974678 -389.25435 0 1233000 -389.25435 -389.25435 -0.0013690252 4.4603496e-05 -3.5674791e-05 -0.0041160042 -389.25435 0 1233100 -389.25435 -389.25435 -0.00011030091 -0.00010570695 -0.00011622027 -0.00010897551 -389.25435 0 1233200 -389.25435 -389.25435 -1.7601634e-07 -7.8796607e-07 6.4064573e-07 -3.8072867e-07 -389.25435 0 1233300 -389.25435 -389.25435 1.1350078e-08 -8.2247945e-09 1.3463986e-08 2.8811042e-08 -389.25435 0 1233358 -389.25435 -389.25435 6.1259036e-09 2.0077018e-08 1.6041322e-08 -1.7740629e-08 -389.25435 0 Loop time of 0.554227 on 1 procs for 967 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253683408 -389.254346126 -389.254346126 Force two-norm initial, final = 0.194407 3.79353e-11 Force max component initial, final = 0.167574 2.38465e-11 Final line search alpha, max atom move = 1 2.38465e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4666 | 0.4666 | 0.4666 | 0.0 | 84.19 Neigh | 0.010551 | 0.010551 | 0.010551 | 0.0 | 1.90 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 3.39 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.13 Other | | 0.05741 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 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 : 1233358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233358 -389.29717 -389.29717 -86.051194 -11.388092 -27.004682 -219.76081 -389.29717 0 1233400 -389.2981 -389.2981 21.459882 16.767339 6.8609746 40.751333 -389.2981 0 1233500 -389.29814 -389.29814 -1.4400357 -1.1575285 0.14086918 -3.3034479 -389.29814 0 1233600 -389.29814 -389.29814 -1.0943228 -0.69951746 -2.56278 -0.020670946 -389.29814 0 1233700 -389.29814 -389.29814 -0.60467893 -0.77163245 0.024687661 -1.067092 -389.29814 0 1233800 -389.29814 -389.29814 -0.0097731046 -0.007597259 -0.0089267066 -0.012795348 -389.29814 0 1233810 -389.29814 -389.29814 0.00088081688 0.00082108327 0.00040306186 0.0014183055 -389.29814 0 Loop time of 0.27319 on 1 procs for 452 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297166422 -389.298144219 -389.298144219 Force two-norm initial, final = 0.281577 3.92481e-06 Force max component initial, final = 0.261035 1.68487e-06 Final line search alpha, max atom move = 1 1.68487e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21654 | 0.21654 | 0.21654 | 0.0 | 79.27 Neigh | 0.020212 | 0.020212 | 0.020212 | 0.0 | 7.40 Comm | 0.0097337 | 0.0097337 | 0.0097337 | 0.0 | 3.56 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.14 Other | | 0.02625 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233810 -389.33342 -389.33342 -128.11738 -72.250832 -23.751317 -288.34999 -389.33342 0 1233900 -389.33469 -389.33469 -4.4826365 -4.8986516 -5.0111912 -3.5380667 -389.33469 0 1234000 -389.3347 -389.3347 -1.0802926 -1.2225808 -0.68459033 -1.3337066 -389.3347 0 1234100 -389.3347 -389.3347 -0.16484919 -0.10469847 -0.22386701 -0.16598208 -389.3347 0 1234200 -389.3347 -389.3347 0.067113976 -0.054971635 0.025914067 0.2303995 -389.3347 0 1234300 -389.3347 -389.3347 -0.0022454853 -0.002905009 -0.0020803398 -0.0017511073 -389.3347 0 1234400 -389.3347 -389.3347 6.8914157e-08 4.6215707e-07 1.9465454e-07 -4.5006913e-07 -389.3347 0 1234500 -389.3347 -389.3347 8.9625304e-08 1.001002e-07 9.2879635e-08 7.5896076e-08 -389.3347 0 1234562 -389.3347 -389.3347 2.5684141e-09 -5.5481534e-10 5.6266115e-09 2.6334462e-09 -389.3347 0 Loop time of 0.445292 on 1 procs for 752 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333418831 -389.334699699 -389.334699699 Force two-norm initial, final = 0.368857 9.88593e-12 Force max component initial, final = 0.342453 6.68023e-12 Final line search alpha, max atom move = 1 6.68023e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35978 | 0.35978 | 0.35978 | 0.0 | 80.80 Neigh | 0.024164 | 0.024164 | 0.024164 | 0.0 | 5.43 Comm | 0.015901 | 0.015901 | 0.015901 | 0.0 | 3.57 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.14 Other | | 0.04471 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234562 -389.35688 -389.35688 -151.85994 -105.90769 -18.874787 -330.79734 -389.35688 0 1234600 -389.35821 -389.35821 5.2825619 9.0806218 2.9012025 3.8658612 -389.35821 0 1234700 -389.35833 -389.35833 -2.5059439 -0.10882531 -3.3945831 -4.0144233 -389.35833 0 1234800 -389.35834 -389.35834 -1.7010833 -0.80670493 -1.4287308 -2.8678142 -389.35834 0 1234900 -389.35834 -389.35834 -1.1698762 -0.48475649 -0.85355563 -2.1713164 -389.35834 0 1235000 -389.35834 -389.35834 -1.2885338 -1.3961665 -1.8275158 -0.64191923 -389.35834 0 1235100 -389.35834 -389.35834 -0.35925839 -0.33552649 -0.19979787 -0.54245081 -389.35834 0 1235200 -389.35834 -389.35834 -0.16243289 0.18418831 -0.51856192 -0.15292508 -389.35834 0 1235300 -389.35834 -389.35834 0.015845282 0.13263031 -0.04191339 -0.043181075 -389.35834 0 1235400 -389.35834 -389.35834 0.012281569 0.0037144012 0.00021728272 0.032913023 -389.35834 0 1235500 -389.35834 -389.35834 0.0010772936 0.0067003861 -0.001255235 -0.0022132704 -389.35834 0 1235539 -389.35834 -389.35834 -8.628225e-05 -0.00014767749 -8.7174621e-05 -2.3994643e-05 -389.35834 0 Loop time of 0.554132 on 1 procs for 977 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356882634 -389.358342785 -389.358342785 Force two-norm initial, final = 0.423224 7.18768e-07 Force max component initial, final = 0.392776 1.87426e-07 Final line search alpha, max atom move = 1 1.87426e-07 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45647 | 0.45647 | 0.45647 | 0.0 | 82.38 Neigh | 0.021631 | 0.021631 | 0.021631 | 0.0 | 3.90 Comm | 0.019409 | 0.019409 | 0.019409 | 0.0 | 3.50 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.13 Other | | 0.05573 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235539 -389.36401 -389.36401 -119.59003 -97.904966 -4.6352087 -256.22991 -389.36401 0 1235600 -389.36457 -389.36457 -8.160383 -9.2705203 -5.1749017 -10.035727 -389.36457 0 1235700 -389.36465 -389.36465 0.66622456 3.1608827 1.7549269 -2.917136 -389.36465 0 1235800 -389.36466 -389.36466 2.0891071 2.3653846 -0.37161676 4.2735534 -389.36466 0 1235900 -389.36467 -389.36467 9.2896974 6.8449122 11.521862 9.5023177 -389.36467 0 1236000 -389.36467 -389.36467 0.81489557 0.69635184 0.41534511 1.3329898 -389.36467 0 1236100 -389.36467 -389.36467 0.14868376 0.10713342 0.15349808 0.18541978 -389.36467 0 1236200 -389.36467 -389.36467 0.079252262 0.040254799 0.076995016 0.12050697 -389.36467 0 1236300 -389.36467 -389.36467 -0.0020816586 -0.0077939066 -0.010482122 0.012031053 -389.36467 0 1236400 -389.36467 -389.36467 -8.629633e-06 -3.9705789e-05 -1.8536689e-05 3.2353579e-05 -389.36467 0 1236500 -389.36467 -389.36467 5.0268003e-08 -4.3393544e-08 3.3896303e-08 1.6030125e-07 -389.36467 0 1236600 -389.36467 -389.36467 -3.0686141e-08 -2.8199846e-08 -2.6825773e-08 -3.7032805e-08 -389.36467 0 1236700 -389.36467 -389.36467 3.4998806e-09 1.4452556e-09 4.2660289e-09 4.7883574e-09 -389.36467 0 1236778 -389.36467 -389.36467 2.5533426e-09 2.5870538e-09 2.4734529e-09 2.5995211e-09 -389.36467 0 Loop time of 0.741409 on 1 procs for 1239 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364010914 -389.364666807 -389.364666807 Force two-norm initial, final = 0.330197 5.3877e-12 Force max component initial, final = 0.304145 3.08599e-12 Final line search alpha, max atom move = 1 3.08599e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60043 | 0.60043 | 0.60043 | 0.0 | 80.98 Neigh | 0.038973 | 0.038973 | 0.038973 | 0.0 | 5.26 Comm | 0.026131 | 0.026131 | 0.026131 | 0.0 | 3.52 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.13 Other | | 0.07473 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236778 -389.34545 -389.34545 18.008159 -37.896243 28.975859 62.94486 -389.34545 0 1236800 -389.34577 -389.34577 -1.8565891 -10.472516 -3.1225202 8.0252687 -389.34577 0 1236900 -389.34578 -389.34578 -0.53722341 -0.61726351 -0.50517182 -0.48923491 -389.34578 0 1237000 -389.34578 -389.34578 7.0344339e-05 0.00020664277 0.0006024952 -0.00059810495 -389.34578 0 1237060 -389.34578 -389.34578 0.00040233359 0.00044552224 0.00024243557 0.00051904294 -389.34578 0 Loop time of 0.163576 on 1 procs for 282 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345453255 -389.345777865 -389.345777865 Force two-norm initial, final = 0.115976 8.625e-07 Force max component initial, final = 0.0746989 6.15941e-07 Final line search alpha, max atom move = 1 6.15941e-07 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13394 | 0.13394 | 0.13394 | 0.0 | 81.88 Neigh | 0.0073621 | 0.0073621 | 0.0073621 | 0.0 | 4.50 Comm | 0.0056834 | 0.0056834 | 0.0056834 | 0.0 | 3.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.14 Other | | 0.01633 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237060 -389.29622 -389.29622 122.92348 9.7484145 58.59809 300.42394 -389.29622 0 1237100 -389.29811 -389.29811 9.4357263 11.648073 3.9143044 12.744801 -389.29811 0 1237200 -389.29817 -389.29817 -0.053873757 -0.056619968 -0.13763407 0.032632767 -389.29817 0 1237300 -389.29817 -389.29817 -0.26624715 -0.60671799 -0.3492124 0.15718894 -389.29817 0 1237400 -389.29817 -389.29817 -0.078951292 0.0043945995 -0.03243694 -0.20881154 -389.29817 0 1237500 -389.29818 -389.29818 -0.0011647637 -0.0055732182 0.0071003305 -0.0050214033 -389.29818 0 1237600 -389.29818 -389.29818 -0.00093117017 -0.0014398655 -0.00044790403 -0.00090574096 -389.29818 0 1237700 -389.29818 -389.29818 -1.8745961e-06 5.6149742e-06 -4.6342238e-05 3.5103476e-05 -389.29818 0 1237800 -389.29818 -389.29818 -5.2951863e-08 1.0598083e-07 9.0367235e-07 -1.1685088e-06 -389.29818 0 1237859 -389.29818 -389.29818 -1.4398218e-09 -2.4798083e-09 -1.1870573e-09 -6.5259975e-10 -389.29818 0 Loop time of 0.494567 on 1 procs for 799 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296220047 -389.298175084 -389.298175084 Force two-norm initial, final = 0.397144 1.20855e-11 Force max component initial, final = 0.356537 2.94415e-12 Final line search alpha, max atom move = 1 2.94415e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40913 | 0.40913 | 0.40913 | 0.0 | 82.72 Neigh | 0.015652 | 0.015652 | 0.015652 | 0.0 | 3.16 Comm | 0.017165 | 0.017165 | 0.017165 | 0.0 | 3.47 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.14 Other | | 0.05179 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237859 -389.21961 -389.21961 206.19336 83.510711 77.724398 457.34498 -389.21961 0 1237900 -389.22343 -389.22343 5.5331797 7.6343079 8.1892111 0.77601992 -389.22343 0 1238000 -389.22347 -389.22347 3.0375624 2.0913126 1.5779941 5.4433806 -389.22347 0 1238100 -389.22348 -389.22348 3.3190127 4.5189174 6.197599 -0.75947822 -389.22348 0 1238200 -389.22349 -389.22349 2.2982297 4.0812093 3.1847191 -0.37123927 -389.22349 0 1238300 -389.2235 -389.2235 -1.7304458 -1.0437138 -1.5379959 -2.6096278 -389.2235 0 1238400 -389.22351 -389.22351 -0.97478105 -1.7598258 -0.79076384 -0.37375355 -389.22351 0 1238500 -389.22351 -389.22351 -1.2703023 -0.10492011 -1.8871907 -1.818796 -389.22351 0 1238600 -389.22351 -389.22351 -0.84093803 -0.31318721 -0.91581938 -1.2938075 -389.22351 0 1238700 -389.22351 -389.22351 0.65294069 0.61888191 0.64650817 0.69343198 -389.22351 0 1238800 -389.22351 -389.22351 -0.037802196 0.036228593 -0.070167763 -0.079467418 -389.22351 0 1238900 -389.22351 -389.22351 -0.045834905 -0.11105634 -0.024516952 -0.0019314272 -389.22351 0 1239000 -389.22351 -389.22351 1.8895605e-05 7.3087636e-05 2.9234757e-05 -4.5635579e-05 -389.22351 0 1239100 -389.22351 -389.22351 4.4417372e-06 4.97209e-06 4.6143127e-06 3.7388088e-06 -389.22351 0 1239200 -389.22351 -389.22351 -8.8657473e-09 3.7085269e-08 2.0210852e-08 -8.3893363e-08 -389.22351 0 1239283 -389.22351 -389.22351 -1.3007035e-08 -1.5358175e-08 -1.1757723e-08 -1.1905207e-08 -389.22351 0 Loop time of 0.864231 on 1 procs for 1424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219607162 -389.223509221 -389.223509221 Force two-norm initial, final = 0.604938 2.79779e-11 Force max component initial, final = 0.542869 1.82395e-11 Final line search alpha, max atom move = 1 1.82395e-11 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71941 | 0.71941 | 0.71941 | 0.0 | 83.24 Neigh | 0.023834 | 0.023834 | 0.023834 | 0.0 | 2.76 Comm | 0.029096 | 0.029096 | 0.029096 | 0.0 | 3.37 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.03 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.15 Other | | 0.09038 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 70 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 : 1239283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239283 -389.12269 -389.12269 306.0458 181.45704 95.486974 641.1934 -389.12269 0 1239300 -389.12844 -389.12844 -57.269978 -53.696547 -67.523477 -50.589911 -389.12844 0 1239400 -389.12902 -389.12902 -13.955323 -28.198865 -10.081617 -3.5854861 -389.12902 0 1239500 -389.12904 -389.12904 -2.4867659 -1.4724257 -0.58584766 -5.4020245 -389.12904 0 1239600 -389.12905 -389.12905 -2.7340978 -7.1612475 -1.3894404 0.34839438 -389.12905 0 1239700 -389.12905 -389.12905 -0.19185856 -0.13829532 0.25938894 -0.69666929 -389.12905 0 1239800 -389.12906 -389.12906 -0.77087822 -0.87473928 -0.82475464 -0.61314074 -389.12906 0 1239900 -389.12906 -389.12906 -0.11708191 -0.15000773 -0.061213689 -0.14002431 -389.12906 0 1240000 -389.12906 -389.12906 -0.01918588 0.044015675 -0.037351351 -0.064221964 -389.12906 0 1240100 -389.12906 -389.12906 7.0861702e-05 5.040726e-05 0.00039950566 -0.00023732781 -389.12906 0 1240106 -389.12906 -389.12906 0.00052055325 0.00051981391 0.00059188201 0.00044996383 -389.12906 0 Loop time of 0.513949 on 1 procs for 823 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122692149 -389.129055246 -389.129055246 Force two-norm initial, final = 0.849755 1.16226e-06 Force max component initial, final = 0.761329 7.03041e-07 Final line search alpha, max atom move = 1 7.03041e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40801 | 0.40801 | 0.40801 | 0.0 | 79.39 Neigh | 0.035612 | 0.035612 | 0.035612 | 0.0 | 6.93 Comm | 0.018311 | 0.018311 | 0.018311 | 0.0 | 3.56 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.13 Other | | 0.05117 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240106 -389.01546 -389.01546 355.5545 220.31673 102.12649 744.22027 -389.01546 0 1240200 -389.02341 -389.02341 -6.9526263 -10.757282 -8.0216385 -2.0789581 -389.02341 0 1240300 -389.02343 -389.02343 -3.1652416 -4.0872859 1.6593551 -7.0677939 -389.02343 0 1240400 -389.02343 -389.02343 -2.0500137 -0.94474111 -4.3603738 -0.84492602 -389.02343 0 1240500 -389.02344 -389.02344 -3.7011325 0.23689991 -4.6603558 -6.6799417 -389.02344 0 1240600 -389.02344 -389.02344 -0.26497259 -0.43383674 -0.12536476 -0.23571629 -389.02344 0 1240700 -389.02344 -389.02344 -0.1569562 -0.042802677 -0.38393627 -0.044129666 -389.02344 0 1240800 -389.02344 -389.02344 -0.1002822 -0.29055538 -0.073364732 0.063073512 -389.02344 0 1240900 -389.02344 -389.02344 0.00011926536 0.00020012366 -0.003356144 0.0035138164 -389.02344 0 1241000 -389.02344 -389.02344 -8.5068258e-06 -1.03046e-05 -7.8209658e-06 -7.3949119e-06 -389.02344 0 1241100 -389.02344 -389.02344 1.526665e-09 3.6808635e-09 -3.1121766e-09 4.011308e-09 -389.02344 0 1241115 -389.02344 -389.02344 1.3558024e-08 8.4410079e-09 1.1451566e-08 2.0781499e-08 -389.02344 0 Loop time of 0.619217 on 1 procs for 1009 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015458376 -389.023439809 -389.023439809 Force two-norm initial, final = 0.982228 3.12087e-11 Force max component initial, final = 0.884063 2.46847e-11 Final line search alpha, max atom move = 1 2.46847e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50169 | 0.50169 | 0.50169 | 0.0 | 81.02 Neigh | 0.030996 | 0.030996 | 0.030996 | 0.0 | 5.01 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 3.52 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.14 Other | | 0.0637 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241115 -388.90592 -388.90592 402.48575 264.82619 136.79667 805.83438 -388.90592 0 1241200 -388.91507 -388.91507 -79.94838 -51.033957 -110.1863 -78.62488 -388.91507 0 1241300 -388.91512 -388.91512 0.70050723 -1.2781157 1.619073 1.7605644 -388.91512 0 1241400 -388.91512 -388.91512 -1.5598075 -2.430163 -0.98149454 -1.2677649 -388.91512 0 1241500 -388.91512 -388.91512 -0.00014281911 0.011421161 -0.037506534 0.025656916 -388.91512 0 1241600 -388.91512 -388.91512 -0.0072298736 -0.010441426 -0.0015945195 -0.0096536756 -388.91512 0 1241700 -388.91512 -388.91512 0.00019313457 0.00024958247 0.00014484023 0.00018498101 -388.91512 0 1241800 -388.91512 -388.91512 -5.4699447e-07 -7.1406883e-07 -4.0720706e-07 -5.1970751e-07 -388.91512 0 1241848 -388.91512 -388.91512 7.9972412e-07 7.8640075e-07 8.3490822e-07 7.7786339e-07 -388.91512 0 Loop time of 0.448856 on 1 procs for 733 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.905920157 -388.915120619 -388.915120619 Force two-norm initial, final = 1.0722 1.80331e-09 Force max component initial, final = 0.957784 9.92953e-10 Final line search alpha, max atom move = 1 9.92953e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3642 | 0.3642 | 0.3642 | 0.0 | 81.14 Neigh | 0.020417 | 0.020417 | 0.020417 | 0.0 | 4.55 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 3.55 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.13 Other | | 0.04759 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241848 -388.80315 -388.80315 423.83489 293.27583 151.46724 826.76161 -388.80315 0 1241900 -388.8129 -388.8129 -20.770478 -29.318539 -29.130343 -3.8625524 -388.8129 0 1242000 -388.81322 -388.81322 -5.2121333 -12.449399 -0.37834312 -2.8086578 -388.81322 0 1242100 -388.81323 -388.81323 0.79657121 -0.1785336 1.33599 1.2322572 -388.81323 0 1242200 -388.81323 -388.81323 0.097403807 0.018002116 0.44966777 -0.17545847 -388.81323 0 1242300 -388.81323 -388.81323 0.06360798 -0.011005901 0.10328363 0.098546206 -388.81323 0 1242400 -388.81323 -388.81323 0.0035715485 -0.018799903 -0.00056744422 0.030081993 -388.81323 0 1242488 -388.81323 -388.81323 0.0009003316 -0.0018023015 -0.001170036 0.0056733322 -388.81323 0 Loop time of 0.412514 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803145868 -388.813231828 -388.813231828 Force two-norm initial, final = 1.10646 7.70293e-06 Force max component initial, final = 0.983319 6.74779e-06 Final line search alpha, max atom move = 1 6.74779e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32583 | 0.32583 | 0.32583 | 0.0 | 78.99 Neigh | 0.028635 | 0.028635 | 0.028635 | 0.0 | 6.94 Comm | 0.015268 | 0.015268 | 0.015268 | 0.0 | 3.70 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.13 Other | | 0.04214 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242488 -388.71499 -388.71499 416.88568 312.20691 141.36652 797.08362 -388.71499 0 1242500 -388.72299 -388.72299 -242.3609 15.920583 -506.94908 -236.0542 -388.72299 0 1242600 -388.72501 -388.72501 -22.566102 -21.026338 -29.335519 -17.336448 -388.72501 0 1242700 -388.72502 -388.72502 -0.62609795 0.57845932 -0.81788396 -1.6388692 -388.72502 0 1242800 -388.72502 -388.72502 -0.10160823 0.078073261 -0.40220024 0.019302298 -388.72502 0 1242900 -388.72502 -388.72502 -0.00089443504 -0.0054313105 0.0048353099 -0.0020873046 -388.72502 0 1242962 -388.72502 -388.72502 -0.00048816786 -0.00052744974 -0.001027769 9.0715174e-05 -388.72502 0 Loop time of 0.305952 on 1 procs for 474 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.714991153 -388.725018942 -388.725018942 Force two-norm initial, final = 1.07505 1.81652e-06 Force max component initial, final = 0.948771 1.22444e-06 Final line search alpha, max atom move = 1 1.22444e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23897 | 0.23897 | 0.23897 | 0.0 | 78.11 Neigh | 0.024266 | 0.024266 | 0.024266 | 0.0 | 7.93 Comm | 0.011318 | 0.011318 | 0.011318 | 0.0 | 3.70 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.03 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.13 Other | | 0.03089 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242962 -388.7547 -388.7547 -163.90779 -35.895158 -162.40462 -293.42359 -388.7547 0 1243000 -388.75617 -388.75617 -2.2699947 -10.043929 2.7696425 0.46430237 -388.75617 0 1243100 -388.75629 -388.75629 0.23828267 -0.27236765 0.50939871 0.47781695 -388.75629 0 1243200 -388.75629 -388.75629 0.28495888 0.42329778 -0.00628727 0.43786614 -388.75629 0 1243300 -388.75629 -388.75629 0.59587375 0.53451862 0.82238108 0.43072156 -388.75629 0 1243392 -388.75629 -388.75629 0.010842027 0.030132061 -0.0041948794 0.006588898 -388.75629 0 Loop time of 0.270645 on 1 procs for 430 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.754696707 -388.756289898 -388.756289898 Force two-norm initial, final = 0.414742 4.57349e-05 Force max component initial, final = 0.349554 3.58784e-05 Final line search alpha, max atom move = 1 3.58784e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21155 | 0.21155 | 0.21155 | 0.0 | 78.17 Neigh | 0.021385 | 0.021385 | 0.021385 | 0.0 | 7.90 Comm | 0.010079 | 0.010079 | 0.010079 | 0.0 | 3.72 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.03 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.13 Other | | 0.02722 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243392 -388.67351 -388.67351 369.27632 294.91068 101.27533 711.64296 -388.67351 0 1243400 -388.67934 -388.67934 -187.02203 -333.87849 -341.26148 114.07388 -388.67934 0 1243500 -388.68162 -388.68162 0.42873851 1.1164708 0.48470234 -0.31495766 -388.68162 0 1243600 -388.68166 -388.68166 1.0621766 -0.24130774 0.66621349 2.7616242 -388.68166 0 1243700 -388.68166 -388.68166 1.0019942 1.1890694 0.43612487 1.3807883 -388.68166 0 1243800 -388.68166 -388.68166 0.099857944 -0.42769188 0.36565223 0.36161348 -388.68166 0 1243900 -388.68166 -388.68166 0.18314889 0.15366949 0.13976456 0.25601262 -388.68166 0 1244000 -388.68166 -388.68166 -3.9278824e-05 0.025019961 -0.014875861 -0.010261936 -388.68166 0 1244100 -388.68166 -388.68166 2.6243374e-06 -0.0064953842 0.0071115161 -0.00060825888 -388.68166 0 1244200 -388.68166 -388.68166 -8.1734491e-09 -3.9074364e-06 2.5787951e-06 1.304121e-06 -388.68166 0 1244251 -388.68166 -388.68166 1.7685304e-08 1.8971901e-08 1.1596522e-08 2.2487488e-08 -388.68166 0 Loop time of 0.556382 on 1 procs for 859 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673507567 -388.681657608 -388.681657608 Force two-norm initial, final = 0.960309 5.87755e-11 Force max component initial, final = 0.847468 2.67785e-11 Final line search alpha, max atom move = 1 2.67785e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44535 | 0.44535 | 0.44535 | 0.0 | 80.04 Neigh | 0.03412 | 0.03412 | 0.03412 | 0.0 | 6.13 Comm | 0.01968 | 0.01968 | 0.01968 | 0.0 | 3.54 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.14 Other | | 0.0563 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 109 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244251 -388.61625 -388.61625 326.50735 301.03762 77.590102 600.89434 -388.61625 0 1244300 -388.62346 -388.62346 -44.276063 -45.144269 -5.8940172 -81.789904 -388.62346 0 1244400 -388.62373 -388.62373 0.098397692 0.02410516 0.54217954 -0.27109162 -388.62373 0 1244500 -388.62373 -388.62373 1.0214396 2.0419836 1.7324663 -0.71013117 -388.62373 0 1244600 -388.62373 -388.62373 0.61763708 0.2967661 1.493984 0.062161118 -388.62373 0 1244700 -388.62373 -388.62373 -0.064811867 -0.18677977 -0.21852347 0.21086763 -388.62373 0 1244718 -388.62373 -388.62373 -0.12793918 -0.13322099 -0.1660445 -0.084552064 -388.62373 0 Loop time of 0.299407 on 1 procs for 467 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616250542 -388.623734999 -388.623734999 Force two-norm initial, final = 0.835281 0.000292955 Force max component initial, final = 0.716124 0.000198095 Final line search alpha, max atom move = 1 0.000198095 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23374 | 0.23374 | 0.23374 | 0.0 | 78.07 Neigh | 0.024578 | 0.024578 | 0.024578 | 0.0 | 8.21 Comm | 0.010915 | 0.010915 | 0.010915 | 0.0 | 3.65 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.13 Other | | 0.02969 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244718 -388.57953 -388.57953 293.43773 330.55317 50.971338 498.78867 -388.57953 0 1244800 -388.58769 -388.58769 6.704876 7.642714 5.338103 7.1338112 -388.58769 0 1244900 -388.58782 -388.58782 0.14084961 -0.15491138 0.17849674 0.39896347 -388.58782 0 1245000 -388.58783 -388.58783 0.062616012 0.10639959 -0.027114111 0.10856256 -388.58783 0 1245100 -388.58783 -388.58783 -0.00055187259 0.18201377 -0.099587317 -0.084082073 -388.58783 0 1245200 -388.58783 -388.58783 -4.6787972e-05 -0.0007397918 0.00021348268 0.00038594519 -388.58783 0 1245300 -388.58783 -388.58783 0.00019870445 0.0001927971 0.00020895183 0.0001943644 -388.58783 0 1245400 -388.58783 -388.58783 -4.6207767e-06 -5.2671674e-06 -3.8118487e-06 -4.783314e-06 -388.58783 0 1245500 -388.58783 -388.58783 -6.7779199e-08 1.6790397e-07 1.5061983e-07 -5.218614e-07 -388.58783 0 1245600 -388.58783 -388.58783 -1.3841262e-08 -5.1399809e-08 3.6579893e-08 -2.6703869e-08 -388.58783 0 1245700 -388.58783 -388.58783 -7.8204662e-09 -1.2987985e-08 -7.5424578e-09 -2.9309558e-09 -388.58783 0 1245719 -388.58783 -388.58783 1.5014093e-09 5.8482828e-10 3.566916e-09 3.5248355e-10 -388.58783 0 Loop time of 0.559609 on 1 procs for 1001 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 = -388.579528726 -388.587828178 -388.587828178 Force two-norm initial, final = 0.737622 6.90256e-12 Force max component initial, final = 0.594928 4.26139e-12 Final line search alpha, max atom move = 1 4.26139e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45841 | 0.45841 | 0.45841 | 0.0 | 81.92 Neigh | 0.023406 | 0.023406 | 0.023406 | 0.0 | 4.18 Comm | 0.019638 | 0.019638 | 0.019638 | 0.0 | 3.51 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.14 Other | | 0.05721 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14516 Ave neighs/atom = 125.138 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245719 -388.56814 -388.56814 228.12101 289.38607 32.339641 362.63731 -388.56814 0 1245800 -388.57413 -388.57413 -24.235965 -12.221955 20.471304 -80.957244 -388.57413 0 1245900 -388.575 -388.575 -11.790997 -9.8883569 -14.266597 -11.218036 -388.575 0 1246000 -388.57502 -388.57502 2.5733115 1.7344865 6.3049656 -0.31951759 -388.57502 0 1246100 -388.57503 -388.57503 0.12889882 0.25055892 0.0033870137 0.13275051 -388.57503 0 1246200 -388.57504 -388.57504 -0.88367333 -0.99804699 -0.83757538 -0.81539762 -388.57504 0 1246263 -388.57504 -388.57504 0.0020402546 0.0069330196 -2.551377e-05 -0.00078674213 -388.57504 0 Loop time of 0.385954 on 1 procs for 544 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.568139029 -388.57503525 -388.57503525 Force two-norm initial, final = 0.567664 2.09492e-05 Force max component initial, final = 0.433053 8.28852e-06 Final line search alpha, max atom move = 1 8.28852e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26335 | 0.26335 | 0.26335 | 0.0 | 68.23 Neigh | 0.073134 | 0.073134 | 0.073134 | 0.0 | 18.95 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 4.09 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.11 Other | | 0.03318 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14512 ave 14512 max 14512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14512 Ave neighs/atom = 125.103 Neighbor list builds = 227 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246263 -388.57153 -388.57153 168.30337 208.30247 32.370081 264.23756 -388.57153 0 1246300 -388.57372 -388.57372 68.09745 118.40889 73.95346 11.930001 -388.57372 0 1246400 -388.57407 -388.57407 -3.9527051 -3.9693042 -4.2930306 -3.5957806 -388.57407 0 1246500 -388.57407 -388.57407 -2.0369119 -2.0460821 -1.6573004 -2.407353 -388.57407 0 1246600 -388.57407 -388.57407 -2.1333474 -1.4123784 -2.7347938 -2.2528699 -388.57407 0 1246700 -388.57408 -388.57408 -0.035815908 0.063902573 -0.089570238 -0.081780059 -388.57408 0 1246800 -388.57408 -388.57408 -6.553035e-05 -0.00012721431 0.00014267525 -0.00021205199 -388.57408 0 1246863 -388.57408 -388.57408 0.00010862609 8.6766352e-05 -7.2664724e-05 0.00031177666 -388.57408 0 Loop time of 0.373168 on 1 procs for 600 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.571533034 -388.574080597 -388.574080597 Force two-norm initial, final = 0.410978 4.56174e-07 Force max component initial, final = 0.31594 3.7276e-07 Final line search alpha, max atom move = 1 3.7276e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30731 | 0.30731 | 0.30731 | 0.0 | 82.35 Neigh | 0.013931 | 0.013931 | 0.013931 | 0.0 | 3.73 Comm | 0.012721 | 0.012721 | 0.012721 | 0.0 | 3.41 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.13 Other | | 0.03862 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246863 -388.57524 -388.57524 51.073155 50.633421 15.798293 86.787753 -388.57524 0 1246900 -388.57543 -388.57543 9.5074907 -19.264405 -1.9573387 49.744216 -388.57543 0 1247000 -388.57549 -388.57549 -0.06236481 -0.75205098 -0.32518728 0.89014383 -388.57549 0 1247100 -388.57549 -388.57549 -0.93480955 -1.4907911 -1.5096512 0.19601363 -388.57549 0 1247200 -388.57549 -388.57549 -0.079699548 -0.065211632 -0.077534256 -0.096352755 -388.57549 0 1247300 -388.57549 -388.57549 0.025016516 0.027442389 0.024425379 0.023181781 -388.57549 0 1247400 -388.57549 -388.57549 -3.1338025e-06 2.5018875e-05 -2.9105076e-06 -3.1509775e-05 -388.57549 0 1247500 -388.57549 -388.57549 -5.6392576e-07 -5.4028816e-07 -5.5726262e-07 -5.942265e-07 -388.57549 0 1247600 -388.57549 -388.57549 -4.4013205e-10 -3.5802807e-09 2.1525355e-09 1.0734907e-10 -388.57549 0 1247624 -388.57549 -388.57549 1.021925e-09 6.5079938e-11 1.3445535e-09 1.6561417e-09 -388.57549 0 Loop time of 0.469639 on 1 procs for 761 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575240947 -388.575489222 -388.575489222 Force two-norm initial, final = 0.123835 5.02959e-12 Force max component initial, final = 0.103847 1.98165e-12 Final line search alpha, max atom move = 1 1.98165e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38396 | 0.38396 | 0.38396 | 0.0 | 81.76 Neigh | 0.022751 | 0.022751 | 0.022751 | 0.0 | 4.84 Comm | 0.015979 | 0.015979 | 0.015979 | 0.0 | 3.40 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.13 Other | | 0.04623 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247624 -388.57579 -388.57579 -39.296815 -34.46025 -18.637846 -64.79235 -388.57579 0 1247700 -388.57593 -388.57593 3.2229547 -1.5345892 5.8334223 5.370031 -388.57593 0 1247800 -388.57594 -388.57594 2.38358 4.1029615 3.6638545 -0.61607611 -388.57594 0 1247900 -388.57595 -388.57595 2.1931109 0.76970401 1.6347206 4.174908 -388.57595 0 1248000 -388.57596 -388.57596 0.60879364 1.2768327 0.52922378 0.02032441 -388.57596 0 1248100 -388.57596 -388.57596 0.5154482 0.58332489 0.4897956 0.47322409 -388.57596 0 1248200 -388.57596 -388.57596 -0.23836202 0.23730849 -0.73305026 -0.2193443 -388.57596 0 1248300 -388.57596 -388.57596 0.0051175642 -0.10951797 0.27918722 -0.15431656 -388.57596 0 1248400 -388.57596 -388.57596 0.002043767 -0.00028487452 0.0027133637 0.003702812 -388.57596 0 1248500 -388.57596 -388.57596 4.4634134e-05 0.00014482314 6.195885e-05 -7.2879588e-05 -388.57596 0 1248600 -388.57596 -388.57596 -3.8473841e-05 -4.0254145e-05 -3.7335807e-05 -3.7831571e-05 -388.57596 0 1248700 -388.57596 -388.57596 4.8461298e-06 4.0826895e-06 5.8386481e-06 4.6170517e-06 -388.57596 0 1248800 -388.57596 -388.57596 1.6335911e-09 5.9257472e-09 4.1090116e-09 -5.1339856e-09 -388.57596 0 1248900 -388.57596 -388.57596 -4.5651521e-09 -5.1958419e-09 -5.6227182e-09 -2.8768961e-09 -388.57596 0 1248901 -388.57596 -388.57596 3.9350615e-09 1.3512833e-09 -7.3735225e-10 1.1191253e-08 -388.57596 0 Loop time of 0.743878 on 1 procs for 1277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575791153 -388.575957274 -388.575957274 Force two-norm initial, final = 0.0928588 1.51774e-11 Force max component initial, final = 0.0775466 1.33944e-11 Final line search alpha, max atom move = 1 1.33944e-11 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63321 | 0.63321 | 0.63321 | 0.0 | 85.12 Neigh | 0.010391 | 0.010391 | 0.010391 | 0.0 | 1.40 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 3.29 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.14 Other | | 0.0746 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248901 -388.57591 -388.57591 -146.73049 -173.23636 -42.526021 -224.42909 -388.57591 0 1249000 -388.57797 -388.57797 -10.948831 -15.880592 -31.660647 14.694747 -388.57797 0 1249100 -388.578 -388.578 -1.963928 -1.3780387 -3.6835175 -0.8302279 -388.578 0 1249200 -388.57801 -388.57801 -0.66100004 -0.56717175 -1.0196291 -0.39619923 -388.57801 0 1249300 -388.57801 -388.57801 -0.20239746 0.072399579 -0.81022251 0.13063055 -388.57801 0 1249400 -388.57801 -388.57801 -0.0048304617 -0.0049690373 -0.0027227024 -0.0067996455 -388.57801 0 1249500 -388.57801 -388.57801 -0.00045380636 -0.00069734745 -0.00018710997 -0.00047696165 -388.57801 0 1249600 -388.57801 -388.57801 -2.9014117e-05 -1.970691e-05 -3.5962963e-05 -3.1372479e-05 -388.57801 0 1249700 -388.57801 -388.57801 -5.0974748e-08 -2.6428427e-07 3.4552953e-07 -2.341695e-07 -388.57801 0 1249800 -388.57801 -388.57801 -3.8282984e-09 -6.37276e-09 -1.6490485e-09 -3.4630866e-09 -388.57801 0 1249856 -388.57801 -388.57801 -3.0459582e-09 -3.2504011e-09 -6.1909622e-09 3.0348867e-10 -388.57801 0 Loop time of 0.562803 on 1 procs for 955 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575911446 -388.57800713 -388.57800713 Force two-norm initial, final = 0.34959 1.54927e-11 Force max component initial, final = 0.268558 7.40183e-12 Final line search alpha, max atom move = 1 7.40183e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46367 | 0.46367 | 0.46367 | 0.0 | 82.39 Neigh | 0.023025 | 0.023025 | 0.023025 | 0.0 | 4.09 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 3.42 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.14 Other | | 0.05594 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249856 -388.58502 -388.58502 -230.72226 -278.03786 -50.887912 -363.241 -388.58502 0 1249900 -388.5898 -388.5898 -17.224983 -25.769335 -38.122932 12.21732 -388.5898 0 1250000 -388.59089 -388.59089 1.5530022 2.3555142 1.6766061 0.62688619 -388.59089 0 1250100 -388.5909 -388.5909 2.0269765 0.42992508 1.9165278 3.7344765 -388.5909 0 1250200 -388.5909 -388.5909 1.1131636 0.2999984 1.2217261 1.8177663 -388.5909 0 1250300 -388.5909 -388.5909 0.084224663 -0.02460536 0.29184421 -0.014564863 -388.5909 0 1250400 -388.5909 -388.5909 0.0001964583 -0.00016501158 -0.00040258107 0.0011569676 -388.5909 0 1250500 -388.5909 -388.5909 6.0071524e-06 -8.8947326e-05 8.5095173e-05 2.1873611e-05 -388.5909 0 1250600 -388.5909 -388.5909 -3.5556959e-07 -3.1076754e-07 -2.7027231e-07 -4.8566893e-07 -388.5909 0 1250700 -388.5909 -388.5909 -3.5439369e-09 9.4307967e-09 -1.8141428e-08 -1.9211797e-09 -388.5909 0 1250714 -388.5909 -388.5909 -4.5739492e-08 -3.3546253e-08 -5.1463937e-08 -5.2208288e-08 -388.5909 0 Loop time of 0.546753 on 1 procs for 858 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.58501547 -388.590899814 -388.590899814 Force two-norm initial, final = 0.561009 9.71665e-11 Force max component initial, final = 0.434346 6.244e-11 Final line search alpha, max atom move = 1 6.244e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44257 | 0.44257 | 0.44257 | 0.0 | 80.95 Neigh | 0.030687 | 0.030687 | 0.030687 | 0.0 | 5.61 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 3.44 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.14 Other | | 0.05376 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14533 ave 14533 max 14533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14533 Ave neighs/atom = 125.284 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250714 -388.61473 -388.61473 -286.29129 -343.29529 -57.926674 -457.6519 -388.61473 0 1250800 -388.62358 -388.62358 -18.253871 -32.569448 -27.412855 5.2206904 -388.62358 0 1250900 -388.62395 -388.62395 -0.53953143 -0.5736939 -0.15329455 -0.89160583 -388.62395 0 1251000 -388.62395 -388.62395 -0.43137294 -0.34550815 -1.1185051 0.16989443 -388.62395 0 1251100 -388.62395 -388.62395 -0.50485067 0.87968382 -0.20829592 -2.1859399 -388.62395 0 1251200 -388.62395 -388.62395 0.060913569 0.056015231 0.066967435 0.059758042 -388.62395 0 1251300 -388.62395 -388.62395 9.2854006e-05 0.00024440974 7.3203919e-05 -3.9051639e-05 -388.62395 0 1251400 -388.62395 -388.62395 1.1388434e-05 -0.00016877012 1.9783997e-05 0.00018315143 -388.62395 0 1251500 -388.62395 -388.62395 -3.7610163e-08 -1.189179e-08 -8.6925592e-08 -1.4013105e-08 -388.62395 0 1251531 -388.62395 -388.62395 1.2073164e-09 1.4184384e-09 -4.524201e-10 2.6559308e-09 -388.62395 0 Loop time of 0.48246 on 1 procs for 817 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614730557 -388.623954278 -388.623954278 Force two-norm initial, final = 0.703213 2.07606e-11 Force max component initial, final = 0.54662 4.39052e-12 Final line search alpha, max atom move = 1 4.39052e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38541 | 0.38541 | 0.38541 | 0.0 | 79.88 Neigh | 0.034127 | 0.034127 | 0.034127 | 0.0 | 7.07 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 3.46 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.04547 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251531 -388.67142 -388.67142 -300.35701 -306.3496 -73.640866 -521.08058 -388.67142 0 1251600 -388.67964 -388.67964 7.5110715 15.659142 8.9691654 -2.0950928 -388.67964 0 1251700 -388.67985 -388.67985 1.8715649 1.5006071 0.30513278 3.8089546 -388.67985 0 1251800 -388.67986 -388.67986 0.046972066 0.32677965 0.1638683 -0.34973175 -388.67986 0 1251900 -388.67986 -388.67986 0.002909468 0.0053086959 0.0012451238 0.0021745842 -388.67986 0 1252000 -388.67986 -388.67986 2.1407647e-05 2.4151296e-05 2.3212775e-05 1.6858868e-05 -388.67986 0 1252100 -388.67986 -388.67986 1.0277168e-08 2.1334693e-08 -1.1308716e-08 2.0805528e-08 -388.67986 0 1252174 -388.67986 -388.67986 6.6870459e-10 -1.8251575e-09 -1.0883281e-10 3.9401041e-09 -388.67986 0 Loop time of 0.37076 on 1 procs for 643 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671417284 -388.679856362 -388.679856362 Force two-norm initial, final = 0.749597 5.41165e-12 Force max component initial, final = 0.621631 4.70108e-12 Final line search alpha, max atom move = 1 4.70108e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30051 | 0.30051 | 0.30051 | 0.0 | 81.05 Neigh | 0.021073 | 0.021073 | 0.021073 | 0.0 | 5.68 Comm | 0.012685 | 0.012685 | 0.012685 | 0.0 | 3.42 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.13 Other | | 0.03592 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252174 -388.74555 -388.74555 -320.54142 -269.0187 -92.645211 -599.96034 -388.74555 0 1252200 -388.7526 -388.7526 -48.249516 121.25086 -147.5137 -118.48571 -388.7526 0 1252300 -388.75347 -388.75347 -2.0879075 -3.1485883 -2.2547569 -0.86037745 -388.75347 0 1252400 -388.75348 -388.75348 2.7958018 1.4959984 2.8615254 4.0298817 -388.75348 0 1252500 -388.75348 -388.75348 0.67892027 1.210696 0.39199105 0.43407376 -388.75348 0 1252600 -388.75348 -388.75348 -0.062537886 -0.17690491 -0.018956459 0.008247707 -388.75348 0 1252700 -388.75348 -388.75348 -0.0030137314 -0.0019874077 -0.0029995366 -0.00405425 -388.75348 0 1252800 -388.75348 -388.75348 4.0017244e-05 4.173581e-05 3.8347777e-05 3.9968144e-05 -388.75348 0 1252900 -388.75348 -388.75348 -3.041208e-08 1.3807435e-07 -1.3057536e-07 -9.8735238e-08 -388.75348 0 1253000 -388.75348 -388.75348 1.6178067e-09 -3.0516103e-10 -1.1271491e-09 6.2857302e-09 -388.75348 0 1253058 -388.75348 -388.75348 -4.9079492e-09 -1.0813632e-08 -4.6813352e-10 -3.4420818e-09 -388.75348 0 Loop time of 0.531539 on 1 procs for 884 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 = -388.745548473 -388.753483916 -388.753483916 Force two-norm initial, final = 0.820769 1.38989e-11 Force max component initial, final = 0.715081 1.28793e-11 Final line search alpha, max atom move = 1 1.28793e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43079 | 0.43079 | 0.43079 | 0.0 | 81.05 Neigh | 0.028801 | 0.028801 | 0.028801 | 0.0 | 5.42 Comm | 0.018407 | 0.018407 | 0.018407 | 0.0 | 3.46 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.14 Other | | 0.05269 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 88 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253058 -388.83368 -388.83368 -368.91309 -292.4209 -112.50003 -701.81834 -388.83368 0 1253100 -388.84201 -388.84201 19.755982 14.850772 44.835452 -0.41827873 -388.84201 0 1253200 -388.84278 -388.84278 5.1362882 8.0371884 2.5909495 4.7807268 -388.84278 0 1253300 -388.8428 -388.8428 2.1019218 1.1504355 1.0348836 4.1204463 -388.8428 0 1253400 -388.84281 -388.84281 3.4917776 0.0046311898 4.7663407 5.704361 -388.84281 0 1253500 -388.84283 -388.84283 0.52802696 0.3413573 0.87162598 0.3710976 -388.84283 0 1253600 -388.84283 -388.84283 0.070573897 0.03653892 0.091356938 0.083825832 -388.84283 0 1253700 -388.84283 -388.84283 0.04868554 -0.062980192 0.17570014 0.03333667 -388.84283 0 1253800 -388.84283 -388.84283 0.04680967 0.032455824 0.053013589 0.054959596 -388.84283 0 1253900 -388.84283 -388.84283 4.4024289e-05 3.7996485e-05 1.3560648e-06 9.2720317e-05 -388.84283 0 1254000 -388.84283 -388.84283 5.3131347e-08 5.3676115e-08 5.0427034e-08 5.5290891e-08 -388.84283 0 1254100 -388.84283 -388.84283 -5.5550408e-08 -4.0908312e-08 -6.839218e-08 -5.7350733e-08 -388.84283 0 1254200 -388.84283 -388.84283 3.490977e-09 1.4398381e-09 5.112825e-09 3.9202679e-09 -388.84283 0 1254300 -388.84283 -388.84283 7.5420773e-10 1.8458676e-09 -1.2633634e-09 1.680119e-09 -388.84283 0 1254321 -388.84283 -388.84283 -8.3793846e-10 -8.0543919e-10 -1.0146815e-09 -6.9369472e-10 -388.84283 0 Loop time of 0.75602 on 1 procs for 1263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.833676001 -388.842831231 -388.842831231 Force two-norm initial, final = 0.94964 2.01676e-12 Force max component initial, final = 0.835834 1.20735e-12 Final line search alpha, max atom move = 1 1.20735e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60856 | 0.60856 | 0.60856 | 0.0 | 80.49 Neigh | 0.046737 | 0.046737 | 0.046737 | 0.0 | 6.18 Comm | 0.026202 | 0.026202 | 0.026202 | 0.0 | 3.47 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.13 Other | | 0.07338 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 145 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254321 -388.9372 -388.9372 -419.2442 -297.37704 -135.98926 -824.3663 -388.9372 0 1254400 -388.94738 -388.94738 9.476607 30.899109 -0.6911232 -1.7781654 -388.94738 0 1254500 -388.94753 -388.94753 7.7268466 15.619956 1.2528962 6.3076882 -388.94753 0 1254600 -388.94756 -388.94756 6.0679144 -1.8367938 3.7456413 16.294896 -388.94756 0 1254700 -388.94761 -388.94761 -1.381984 -0.66324953 -1.7282776 -1.7544248 -388.94761 0 1254800 -388.94762 -388.94762 0.35654056 -0.32043091 0.53791246 0.85214014 -388.94762 0 1254900 -388.94762 -388.94762 0.708342 0.62308206 0.82431133 0.67763259 -388.94762 0 1255000 -388.94762 -388.94762 0.53084563 0.54517914 0.32989156 0.71746619 -388.94762 0 1255100 -388.94762 -388.94762 0.0062859953 0.038736646 -0.0054010681 -0.014477592 -388.94762 0 1255176 -388.94762 -388.94762 8.3674415e-05 -5.4862478e-06 0.00056758986 -0.00031108037 -388.94762 0 Loop time of 0.607437 on 1 procs for 855 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 = -388.937204205 -388.947617726 -388.947617726 Force two-norm initial, final = 1.09312 1.00665e-06 Force max component initial, final = 0.980991 6.74831e-07 Final line search alpha, max atom move = 1 6.74831e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42538 | 0.42538 | 0.42538 | 0.0 | 70.03 Neigh | 0.10562 | 0.10562 | 0.10562 | 0.0 | 17.39 Comm | 0.02373 | 0.02373 | 0.02373 | 0.0 | 3.91 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.11 Other | | 0.05189 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 322 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255176 -389.05291 -389.05291 -425.67359 -273.05494 -129.63476 -874.33106 -389.05291 0 1255200 -389.0617 -389.0617 36.149498 75.747113 91.962606 -59.261227 -389.0617 0 1255300 -389.06324 -389.06324 8.2391584 8.7658175 9.1982627 6.753395 -389.06324 0 1255400 -389.06324 -389.06324 -1.7709007 -3.3147084 0.24955541 -2.2475491 -389.06324 0 1255500 -389.06324 -389.06324 -0.15002614 -0.3577652 -0.092625083 0.00031186894 -389.06324 0 1255600 -389.06324 -389.06324 0.20770279 0.16458537 0.23506071 0.22346228 -389.06324 0 1255700 -389.06324 -389.06324 0.00013495773 0.0002598537 -0.00014239181 0.00028741131 -389.06324 0 1255800 -389.06324 -389.06324 1.724964e-06 6.5028709e-06 1.6465472e-06 -2.974526e-06 -389.06324 0 1255900 -389.06324 -389.06324 3.3582805e-08 -2.2505926e-07 3.5467188e-07 -2.8864195e-08 -389.06324 0 1255930 -389.06324 -389.06324 -6.0251738e-09 1.3818875e-08 1.4191497e-08 -4.6085894e-08 -389.06324 0 Loop time of 0.456467 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052911253 -389.063242353 -389.063242353 Force two-norm initial, final = 1.13999 1.27092e-10 Force max component initial, final = 1.0396 5.48055e-11 Final line search alpha, max atom move = 1 5.48055e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36885 | 0.36885 | 0.36885 | 0.0 | 80.81 Neigh | 0.026783 | 0.026783 | 0.026783 | 0.0 | 5.87 Comm | 0.015806 | 0.015806 | 0.015806 | 0.0 | 3.46 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.14 Other | | 0.04424 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 87 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255930 -389.1716 -389.1716 -396.83372 -222.00725 -98.859745 -869.63418 -389.1716 0 1256000 -389.18068 -389.18068 -5.1588471 -40.266092 13.020886 11.768665 -389.18068 0 1256100 -389.1809 -389.1809 1.8971756 2.3500792 0.1664353 3.1750122 -389.1809 0 1256200 -389.1809 -389.1809 2.2423517 4.466615 2.7917011 -0.53126116 -389.1809 0 1256300 -389.18091 -389.18091 -2.3349617 -3.0782795 -1.5477248 -2.3788809 -389.18091 0 1256400 -389.18091 -389.18091 -0.17081132 -0.15758423 0.18402946 -0.53887919 -389.18091 0 1256500 -389.18091 -389.18091 -0.49544116 -0.6839998 -0.68866113 -0.11366254 -389.18091 0 1256600 -389.18091 -389.18091 -0.29579246 -0.4640584 -0.2745037 -0.14881529 -389.18091 0 1256700 -389.18091 -389.18091 -0.56227499 -0.68085834 -0.45263207 -0.55333455 -389.18091 0 1256800 -389.18091 -389.18091 -0.0030030022 -0.0016373125 -0.0015367742 -0.0058349198 -389.18091 0 1256801 -389.18091 -389.18091 0.00024296401 -0.00020677024 -0.00025208968 0.001187752 -389.18091 0 Loop time of 0.530015 on 1 procs for 871 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171598438 -389.180911346 -389.180911346 Force two-norm initial, final = 1.11333 3.31944e-06 Force max component initial, final = 1.03324 1.41153e-06 Final line search alpha, max atom move = 1 1.41153e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42349 | 0.42349 | 0.42349 | 0.0 | 79.90 Neigh | 0.037143 | 0.037143 | 0.037143 | 0.0 | 7.01 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 3.45 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.13 Other | | 0.05025 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 116 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256801 -389.28236 -389.28236 -350.09129 -179.48144 -89.50034 -781.2921 -389.28236 0 1256900 -389.28986 -389.28986 -13.752325 -18.101045 -12.687973 -10.467957 -389.28986 0 1257000 -389.28988 -389.28988 -3.2983977 -5.1728625 -3.1746453 -1.5476853 -389.28988 0 1257100 -389.28988 -389.28988 -1.3409126 -0.36459294 -1.2005348 -2.45761 -389.28988 0 1257200 -389.28988 -389.28988 -0.122947 -0.18810261 0.017876363 -0.19861476 -389.28988 0 1257300 -389.28988 -389.28988 0.14786568 0.13638862 0.21981997 0.08738844 -389.28988 0 1257400 -389.28988 -389.28988 -0.028336182 -0.033560667 -0.033840961 -0.017606918 -389.28988 0 1257500 -389.28988 -389.28988 -0.003242875 -0.0052528174 -0.00023882058 -0.0042369871 -389.28988 0 1257600 -389.28988 -389.28988 3.1003209e-06 0.00013086653 -7.3677196e-05 -4.7888375e-05 -389.28988 0 1257700 -389.28988 -389.28988 1.4658609e-09 -2.4415287e-08 1.5557956e-08 1.3254913e-08 -389.28988 0 1257800 -389.28988 -389.28988 1.4562708e-09 -5.4961853e-10 6.0388535e-09 -1.1204227e-09 -389.28988 0 1257842 -389.28988 -389.28988 -9.1075079e-10 -7.7863977e-10 -9.7745821e-10 -9.7615438e-10 -389.28988 0 Loop time of 0.655291 on 1 procs for 1041 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282364178 -389.289881056 -389.289881056 Force two-norm initial, final = 0.997229 2.13949e-12 Force max component initial, final = 0.927704 1.16002e-12 Final line search alpha, max atom move = 1 1.16002e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53053 | 0.53053 | 0.53053 | 0.0 | 80.96 Neigh | 0.037125 | 0.037125 | 0.037125 | 0.0 | 5.67 Comm | 0.022382 | 0.022382 | 0.022382 | 0.0 | 3.42 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.13 Other | | 0.06423 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 110 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257842 -389.37462 -389.37462 -268.77574 -86.411516 -82.874408 -637.04129 -389.37462 0 1257900 -389.37965 -389.37965 -10.084154 -9.5154355 -20.755931 0.01890614 -389.37965 0 1258000 -389.37974 -389.37974 -0.67437717 -1.2079669 -0.32186496 -0.49329962 -389.37974 0 1258100 -389.37974 -389.37974 -0.0063875298 -0.021136915 0.033159545 -0.03118522 -389.37974 0 1258160 -389.37974 -389.37974 -0.0018511569 -0.0040812933 -0.00010990035 -0.0013622771 -389.37974 0 Loop time of 0.203434 on 1 procs for 318 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374621101 -389.37973869 -389.37973869 Force two-norm initial, final = 0.803787 7.45771e-06 Force max component initial, final = 0.756039 4.84064e-06 Final line search alpha, max atom move = 1 4.84064e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15357 | 0.15357 | 0.15357 | 0.0 | 75.49 Neigh | 0.024186 | 0.024186 | 0.024186 | 0.0 | 11.89 Comm | 0.0075393 | 0.0075393 | 0.0075393 | 0.0 | 3.71 Output | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.02 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.13 Other | | 0.01782 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 81 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258160 -389.43822 -389.43822 -175.21188 2.5219556 -70.169284 -457.98831 -389.43822 0 1258200 -389.4408 -389.4408 3.4683585 3.005227 0.21035116 7.1894973 -389.4408 0 1258300 -389.44091 -389.44091 -2.6389466 -2.0470563 -2.7163184 -3.1534651 -389.44091 0 1258400 -389.44091 -389.44091 -0.77265392 -0.45305111 -1.4957935 -0.36911716 -389.44091 0 1258500 -389.44091 -389.44091 -0.36726521 -0.1353151 -0.66687955 -0.29960098 -389.44091 0 1258600 -389.44091 -389.44091 -0.6725944 -1.2162703 -0.47446968 -0.32704322 -389.44091 0 1258700 -389.44091 -389.44091 -0.68181935 0.11218723 -1.7772146 -0.38043071 -389.44091 0 1258800 -389.44091 -389.44091 -0.51646513 -0.78433198 -0.63325063 -0.13181279 -389.44091 0 1258900 -389.44091 -389.44091 -0.0033832321 0.027172654 0.015830321 -0.053152671 -389.44091 0 1259000 -389.44091 -389.44091 -0.032178367 -0.038588883 -0.027160421 -0.030785796 -389.44091 0 1259100 -389.44091 -389.44091 0.0037771079 0.0029486634 0.0035862189 0.0047964415 -389.44091 0 1259150 -389.44091 -389.44091 7.9980055e-06 5.5110082e-05 -5.0903141e-05 1.9787076e-05 -389.44091 0 Loop time of 0.751927 on 1 procs for 990 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438220431 -389.44091071 -389.44091071 Force two-norm initial, final = 0.575099 4.03145e-07 Force max component initial, final = 0.543338 7.58709e-08 Final line search alpha, max atom move = 1 7.58709e-08 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49149 | 0.49149 | 0.49149 | 0.0 | 65.36 Neigh | 0.017439 | 0.017439 | 0.017439 | 0.0 | 2.32 Comm | 0.019402 | 0.019402 | 0.019402 | 0.0 | 2.58 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.1643 | 0.1643 | 0.1643 | 0.0 | 21.85 Other | | 0.05914 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259150 -389.46611 -389.46611 -52.056508 42.700061 -34.413398 -164.45619 -389.46611 0 1259200 -389.46637 -389.46637 0.69177355 1.1661532 -6.8513755 7.7605429 -389.46637 0 1259300 -389.46639 -389.46639 -0.067539611 0.056215709 -0.32737063 0.068536091 -389.46639 0 1259400 -389.46639 -389.46639 -0.051446148 -0.40754985 0.22265404 0.030557373 -389.46639 0 1259500 -389.46639 -389.46639 -0.00038516995 -9.3815332e-05 -0.00076122173 -0.00030047279 -389.46639 0 1259600 -389.46639 -389.46639 1.928618e-05 1.9362424e-05 1.9318488e-05 1.917763e-05 -389.46639 0 1259700 -389.46639 -389.46639 -1.0048524e-09 -1.1175086e-08 2.6956429e-08 -1.87959e-08 -389.46639 0 1259741 -389.46639 -389.46639 -3.7865761e-09 -2.5308632e-09 3.6682766e-09 -1.2497142e-08 -389.46639 0 Loop time of 0.343809 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.466107043 -389.466392031 -389.466392031 Force two-norm initial, final = 0.212552 2.16643e-11 Force max component initial, final = 0.195057 1.48241e-11 Final line search alpha, max atom move = 1 1.48241e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28307 | 0.28307 | 0.28307 | 0.0 | 82.33 Neigh | 0.014826 | 0.014826 | 0.014826 | 0.0 | 4.31 Comm | 0.01177 | 0.01177 | 0.01177 | 0.0 | 3.42 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.13 Other | | 0.03362 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259741 -389.45679 -389.45679 86.329322 71.251194 23.381336 164.35543 -389.45679 0 1259800 -389.45717 -389.45717 0.49621579 0.5293093 0.47699071 0.48234737 -389.45717 0 1259900 -389.45717 -389.45717 -0.59236537 -1.0884677 -0.39220807 -0.29642038 -389.45717 0 1260000 -389.45717 -389.45717 -0.60277031 0.72860891 -1.4126604 -1.1242595 -389.45717 0 1260100 -389.45717 -389.45717 0.28114013 -0.40449837 0.48162003 0.76629874 -389.45717 0 1260200 -389.45717 -389.45717 0.0070876203 0.0068329771 0.0077602926 0.0066695912 -389.45717 0 1260300 -389.45717 -389.45717 -5.504673e-06 -0.00010972624 -4.0544364e-05 0.00013375658 -389.45717 0 1260400 -389.45717 -389.45717 -2.1085945e-07 -8.3695362e-07 6.982592e-07 -4.9388393e-07 -389.45717 0 1260500 -389.45717 -389.45717 4.8034281e-08 1.0988468e-08 1.4304147e-07 -9.927095e-09 -389.45717 0 1260534 -389.45717 -389.45717 1.4951562e-08 1.6645591e-08 1.2239021e-08 1.5970075e-08 -389.45717 0 Loop time of 0.463033 on 1 procs for 793 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456785206 -389.457174955 -389.457174955 Force two-norm initial, final = 0.225653 3.11314e-11 Force max component initial, final = 0.194925 1.97435e-11 Final line search alpha, max atom move = 1 1.97435e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39121 | 0.39121 | 0.39121 | 0.0 | 84.49 Neigh | 0.0079997 | 0.0079997 | 0.0079997 | 0.0 | 1.73 Comm | 0.015294 | 0.015294 | 0.015294 | 0.0 | 3.30 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.13 Other | | 0.04777 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 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 : 1260534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260534 -389.41993 -389.41993 163.13914 72.635383 56.813207 359.96882 -389.41993 0 1260600 -389.42165 -389.42165 -5.7414039 -4.5622979 -3.9002686 -8.7616453 -389.42165 0 1260700 -389.42166 -389.42166 -2.2630473 -3.9864337 -0.26403358 -2.5386746 -389.42166 0 1260800 -389.42166 -389.42166 -2.840152 -5.0720471 -1.0251766 -2.4232323 -389.42166 0 1260900 -389.42167 -389.42167 2.7916438 3.4917456 2.7402056 2.1429802 -389.42167 0 1261000 -389.42167 -389.42167 0.56865352 0.70040667 0.73821309 0.26734079 -389.42167 0 1261100 -389.42167 -389.42167 1.0059289 1.1257297 1.0609193 0.83113756 -389.42167 0 1261200 -389.42167 -389.42167 0.47347157 0.77086067 0.51107859 0.13847545 -389.42167 0 1261300 -389.42167 -389.42167 -0.20647708 -0.18984272 -0.27221132 -0.1573772 -389.42167 0 1261400 -389.42167 -389.42167 -0.00011658131 5.0565966e-05 -0.0010945505 0.00069424059 -389.42167 0 1261491 -389.42167 -389.42167 6.7186613e-05 8.4628796e-05 6.3611156e-05 5.3319888e-05 -389.42167 0 Loop time of 0.565051 on 1 procs for 957 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419930401 -389.421671059 -389.421671059 Force two-norm initial, final = 0.466443 1.4166e-07 Force max component initial, final = 0.426967 1.00404e-07 Final line search alpha, max atom move = 1 1.00404e-07 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47007 | 0.47007 | 0.47007 | 0.0 | 83.19 Neigh | 0.018937 | 0.018937 | 0.018937 | 0.0 | 3.35 Comm | 0.018892 | 0.018892 | 0.018892 | 0.0 | 3.34 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.14 Other | | 0.05626 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261491 -389.36526 -389.36526 168.98811 18.983464 69.876212 418.10466 -389.36526 0 1261500 -389.36705 -389.36705 -45.59492 18.660749 -87.597938 -67.84757 -389.36705 0 1261600 -389.36737 -389.36737 -2.455551 -4.5282806 -0.18872381 -2.6496487 -389.36737 0 1261700 -389.36738 -389.36738 -1.6787554 -0.64931937 -2.9512886 -1.4356583 -389.36738 0 1261800 -389.36738 -389.36738 -0.67602726 -0.097150491 -1.1397252 -0.79120609 -389.36738 0 1261900 -389.36738 -389.36738 0.30055596 0.1941552 0.33309412 0.37441857 -389.36738 0 1262000 -389.36738 -389.36738 -0.0045277134 -0.019195228 0.042578201 -0.036966114 -389.36738 0 1262100 -389.36738 -389.36738 -0.012150391 0.039072084 -0.055673943 -0.019849313 -389.36738 0 1262200 -389.36738 -389.36738 0.00017486901 0.0047294935 -0.0020656462 -0.0021392402 -389.36738 0 1262300 -389.36738 -389.36738 5.5467544e-05 5.4412719e-05 5.8521595e-05 5.3468319e-05 -389.36738 0 1262400 -389.36738 -389.36738 -8.6379053e-09 4.6475476e-08 -6.4077313e-08 -8.3118793e-09 -389.36738 0 1262458 -389.36738 -389.36738 3.264792e-10 1.9456972e-09 1.1276528e-09 -2.0939124e-09 -389.36738 0 Loop time of 0.556984 on 1 procs for 967 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365260748 -389.367381592 -389.367381592 Force two-norm initial, final = 0.530173 7.69704e-12 Force max component initial, final = 0.496016 2.48375e-12 Final line search alpha, max atom move = 1 2.48375e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46685 | 0.46685 | 0.46685 | 0.0 | 83.82 Neigh | 0.014245 | 0.014245 | 0.014245 | 0.0 | 2.56 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 3.34 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.14 Other | | 0.05631 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 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 : 1262458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262458 -389.30073 -389.30073 163.71873 -33.437713 86.976331 437.61757 -389.30073 0 1262500 -389.30284 -389.30284 -0.12032914 -0.29863995 -3.2726569 3.2103094 -389.30284 0 1262600 -389.30294 -389.30294 1.2622848 -0.96321262 3.9146893 0.83537783 -389.30294 0 1262700 -389.30294 -389.30294 -0.15198283 0.54674926 -0.63880241 -0.36389534 -389.30294 0 1262800 -389.30294 -389.30294 -0.36086598 -0.60482488 -0.44270948 -0.035063575 -389.30294 0 1262900 -389.30294 -389.30294 -0.050714785 -0.053615556 -0.055328597 -0.043200201 -389.30294 0 1263000 -389.30294 -389.30294 -0.00050165193 -0.0003570409 -0.00028900653 -0.00085890837 -389.30294 0 1263084 -389.30294 -389.30294 -2.6467385e-06 2.3314138e-05 -2.0809784e-05 -1.044457e-05 -389.30294 0 Loop time of 0.377453 on 1 procs for 626 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300728657 -389.302935884 -389.302935884 Force two-norm initial, final = 0.556504 4.23852e-08 Force max component initial, final = 0.51927 2.76741e-08 Final line search alpha, max atom move = 1 2.76741e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31182 | 0.31182 | 0.31182 | 0.0 | 82.61 Neigh | 0.013822 | 0.013822 | 0.013822 | 0.0 | 3.66 Comm | 0.012995 | 0.012995 | 0.012995 | 0.0 | 3.44 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.13 Other | | 0.03819 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263084 -389.23477 -389.23477 160.11252 -43.514018 94.059727 429.79184 -389.23477 0 1263100 -389.23655 -389.23655 -28.731839 5.9833636 -56.014771 -36.164109 -389.23655 0 1263200 -389.23681 -389.23681 -0.78971974 0.81501902 -0.5973264 -2.5868519 -389.23681 0 1263300 -389.23682 -389.23682 0.062914145 -0.040828483 0.43472022 -0.2051493 -389.23682 0 1263373 -389.23682 -389.23682 -0.0013650021 -0.0063315294 -0.0014341822 0.0036707053 -389.23682 0 Loop time of 0.179088 on 1 procs for 289 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234765769 -389.23681591 -389.23681591 Force two-norm initial, final = 0.548045 1.03942e-05 Force max component initial, final = 0.51009 7.51708e-06 Final line search alpha, max atom move = 1 7.51708e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13959 | 0.13959 | 0.13959 | 0.0 | 77.95 Neigh | 0.015988 | 0.015988 | 0.015988 | 0.0 | 8.93 Comm | 0.0064402 | 0.0064402 | 0.0064402 | 0.0 | 3.60 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.12 Other | | 0.0168 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263373 -389.17411 -389.17411 154.95601 -19.506701 86.584082 397.79066 -389.17411 0 1263400 -389.17569 -389.17569 48.164804 76.004036 48.259908 20.23047 -389.17569 0 1263500 -389.1758 -389.1758 -1.6340388 -2.2442678 -2.4498018 -0.20804685 -389.1758 0 1263600 -389.17581 -389.17581 -1.8654423 -4.0745987 -1.2863202 -0.23540808 -389.17581 0 1263700 -389.17581 -389.17581 -1.109902 -0.070323812 -0.9186121 -2.3407702 -389.17581 0 1263800 -389.17581 -389.17581 -0.064838209 -0.050531069 -0.073173184 -0.070810374 -389.17581 0 1263900 -389.17581 -389.17581 0.023637753 0.018678406 0.039355586 0.012879266 -389.17581 0 1264000 -389.17581 -389.17581 -0.0021034763 -0.0029382033 -0.0022957033 -0.0010765224 -389.17581 0 1264100 -389.17581 -389.17581 -1.8243687e-05 -0.00090275465 0.0008587582 -1.0734605e-05 -389.17581 0 1264200 -389.17581 -389.17581 -1.3859394e-07 -1.0657617e-07 -1.4142832e-07 -1.6777734e-07 -389.17581 0 1264208 -389.17581 -389.17581 -5.3338799e-10 5.2714893e-08 -5.4328966e-08 1.3908803e-11 -389.17581 0 Loop time of 0.479499 on 1 procs for 835 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174108232 -389.17580711 -389.17580711 Force two-norm initial, final = 0.503987 2.48239e-10 Force max component initial, final = 0.472212 6.45105e-11 Final line search alpha, max atom move = 1 6.45105e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39864 | 0.39864 | 0.39864 | 0.0 | 83.14 Neigh | 0.016929 | 0.016929 | 0.016929 | 0.0 | 3.53 Comm | 0.015949 | 0.015949 | 0.015949 | 0.0 | 3.33 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.03 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.14 Other | | 0.04717 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 54 Dangerous builds = 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 : 1264208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264208 -389.12282 -389.12282 153.05753 18.020843 70.48118 370.67055 -389.12282 0 1264300 -389.12422 -389.12422 6.7881147 3.5454941 5.306595 11.512255 -389.12422 0 1264400 -389.12423 -389.12423 -0.51411079 -0.62355143 -0.32213494 -0.59664602 -389.12423 0 1264500 -389.12423 -389.12423 -0.066342009 -0.054369996 -0.058367624 -0.086288406 -389.12423 0 1264600 -389.12423 -389.12423 -0.00098012261 -0.008383915 0.00046043086 0.0049831163 -389.12423 0 1264700 -389.12423 -389.12423 -0.0015071604 -0.0017346819 -0.0011140441 -0.0016727551 -389.12423 0 1264800 -389.12423 -389.12423 -2.4747699e-06 -5.7045999e-06 -4.8826905e-06 3.1629807e-06 -389.12423 0 1264900 -389.12423 -389.12423 -1.9426392e-09 1.8319044e-07 -1.48649e-07 -4.0369364e-08 -389.12423 0 1265000 -389.12423 -389.12423 3.7668245e-08 -3.5159397e-08 5.5282866e-08 9.2881266e-08 -389.12423 0 1265083 -389.12423 -389.12423 -6.0880883e-09 -1.3187136e-08 1.1864821e-09 -6.263611e-09 -389.12423 0 Loop time of 0.509254 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122815705 -389.124231513 -389.124231513 Force two-norm initial, final = 0.465644 1.75374e-11 Force max component initial, final = 0.440114 1.56615e-11 Final line search alpha, max atom move = 1 1.56615e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41961 | 0.41961 | 0.41961 | 0.0 | 82.40 Neigh | 0.021797 | 0.021797 | 0.021797 | 0.0 | 4.28 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 3.38 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.14 Other | | 0.04981 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265083 -389.08277 -389.08277 156.03406 68.856228 54.269534 344.97642 -389.08277 0 1265100 -389.08373 -389.08373 65.486884 -21.092904 66.883155 150.6704 -389.08373 0 1265200 -389.08393 -389.08393 2.5251569 0.30667893 4.8837985 2.3849933 -389.08393 0 1265300 -389.08393 -389.08393 0.51409903 0.27329074 0.96488985 0.3041165 -389.08393 0 1265400 -389.08393 -389.08393 0.053857846 0.1147845 0.06388868 -0.017099641 -389.08393 0 1265500 -389.08393 -389.08393 8.6353047e-06 0.00019368147 -2.1978912e-05 -0.00014579664 -389.08393 0 1265600 -389.08393 -389.08393 -3.3065392e-08 -1.0467721e-06 3.089561e-06 -2.141985e-06 -389.08393 0 1265700 -389.08393 -389.08393 -1.3269138e-08 -1.2697425e-08 3.8025814e-08 -6.5135803e-08 -389.08393 0 1265800 -389.08393 -389.08393 -2.0251783e-08 -3.5098358e-08 -1.8699525e-09 -2.3787039e-08 -389.08393 0 1265831 -389.08393 -389.08393 3.0973613e-09 3.5365257e-09 5.1227834e-09 6.3277463e-10 -389.08393 0 Loop time of 0.442108 on 1 procs for 748 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082770417 -389.083932857 -389.083932857 Force two-norm initial, final = 0.436183 7.86767e-12 Force max component initial, final = 0.409698 6.08612e-12 Final line search alpha, max atom move = 1 6.08612e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36357 | 0.36357 | 0.36357 | 0.0 | 82.24 Neigh | 0.018256 | 0.018256 | 0.018256 | 0.0 | 4.13 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 3.39 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.14 Other | | 0.04453 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265831 -389.05486 -389.05486 130.03156 67.537871 32.036744 290.52007 -389.05486 0 1265900 -389.05559 -389.05559 -3.779446 -11.214988 3.9161412 -4.0394909 -389.05559 0 1266000 -389.05561 -389.05561 0.11367647 0.27054247 -0.039773422 0.11026036 -389.05561 0 1266100 -389.05561 -389.05561 0.16250977 0.021350737 0.18852264 0.27765592 -389.05561 0 1266200 -389.05561 -389.05561 -0.0005972615 0.00089404873 -0.0051627077 0.0024768744 -389.05561 0 1266300 -389.05561 -389.05561 -3.2321985e-06 1.6196263e-07 -8.2907289e-06 -1.5678292e-06 -389.05561 0 1266400 -389.05561 -389.05561 -1.5597562e-08 -2.1883941e-08 -3.0568635e-09 -2.1851881e-08 -389.05561 0 1266500 -389.05561 -389.05561 -3.6454696e-09 5.2740157e-10 -2.081562e-09 -9.3822483e-09 -389.05561 0 1266519 -389.05561 -389.05561 -4.7058588e-10 6.8720793e-11 -1.6728347e-09 1.9235631e-10 -389.05561 0 Loop time of 0.407208 on 1 procs for 688 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054863439 -389.055607848 -389.055607848 Force two-norm initial, final = 0.36477 3.08824e-12 Force max component initial, final = 0.345107 1.98783e-12 Final line search alpha, max atom move = 1 1.98783e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33769 | 0.33769 | 0.33769 | 0.0 | 82.93 Neigh | 0.013601 | 0.013601 | 0.013601 | 0.0 | 3.34 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 3.40 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.03 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.13 Other | | 0.0414 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266519 -389.03801 -389.03801 94.944991 46.201776 15.656155 222.97704 -389.03801 0 1266600 -389.03837 -389.03837 0.5422966 2.1111307 -2.3671511 1.8829103 -389.03837 0 1266700 -389.03838 -389.03838 0.099963065 0.13691515 0.083208533 0.079765509 -389.03838 0 1266800 -389.03838 -389.03838 0.58460252 0.69789128 1.1471627 -0.091246385 -389.03838 0 1266900 -389.03838 -389.03838 0.00080019162 0.00098535543 0.0077291444 -0.006313925 -389.03838 0 1267000 -389.03838 -389.03838 0.00075370143 0.00075987329 0.00090814095 0.00059309005 -389.03838 0 1267053 -389.03838 -389.03838 -5.4226588e-05 -4.1257532e-05 -5.9800033e-05 -6.16222e-05 -389.03838 0 Loop time of 0.317591 on 1 procs for 534 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038009655 -389.038375179 -389.038375179 Force two-norm initial, final = 0.274886 1.14657e-07 Force max component initial, final = 0.264928 7.32096e-08 Final line search alpha, max atom move = 1 7.32096e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26296 | 0.26296 | 0.26296 | 0.0 | 82.80 Neigh | 0.011724 | 0.011724 | 0.011724 | 0.0 | 3.69 Comm | 0.010866 | 0.010866 | 0.010866 | 0.0 | 3.42 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.13 Other | | 0.03156 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1267053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267053 -389.03229 -389.03229 55.60486 7.2160421 2.0450168 157.55352 -389.03229 0 1267100 -389.03243 -389.03243 -7.4507745 -8.7868196 -3.2347696 -10.330734 -389.03243 0 1267200 -389.03244 -389.03244 0.039946001 -0.052331701 0.050786418 0.12138329 -389.03244 0 1267300 -389.03244 -389.03244 0.034164483 0.02412258 0.048310959 0.03005991 -389.03244 0 1267400 -389.03244 -389.03244 0.0038668448 0.0033194111 0.005264936 0.0030161871 -389.03244 0 1267500 -389.03244 -389.03244 4.2325802e-05 3.6862081e-05 4.2512492e-05 4.7602832e-05 -389.03244 0 Loop time of 0.262211 on 1 procs for 447 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032293421 -389.032441987 -389.032441987 Force two-norm initial, final = 0.188495 8.89297e-08 Force max component initial, final = 0.187225 5.65623e-08 Final line search alpha, max atom move = 1 5.65623e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21682 | 0.21682 | 0.21682 | 0.0 | 82.69 Neigh | 0.0093136 | 0.0093136 | 0.0093136 | 0.0 | 3.55 Comm | 0.0089629 | 0.0089629 | 0.0089629 | 0.0 | 3.42 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.04 Modify | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.13 Other | | 0.02668 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267500 -389.03745 -389.03745 17.297803 -29.674065 -10.729307 92.296779 -389.03745 0 1267600 -389.03752 -389.03752 3.078715 -0.93865756 5.6079629 4.5668395 -389.03752 0 1267700 -389.03752 -389.03752 1.0586248 -0.29754022 2.2931038 1.1803108 -389.03752 0 1267800 -389.03752 -389.03752 0.74977583 1.5187313 0.55643778 0.17415839 -389.03752 0 1267900 -389.03752 -389.03752 0.0068159697 0.0049471476 -0.073219062 0.088719823 -389.03752 0 1268000 -389.03752 -389.03752 0.0005668714 1.5957934e-05 0.0026704564 -0.00098580011 -389.03752 0 1268100 -389.03752 -389.03752 -3.8922657e-05 -3.6001409e-05 -4.0794826e-05 -3.9971737e-05 -389.03752 0 1268200 -389.03752 -389.03752 1.3249918e-07 -4.2473356e-07 2.7919832e-07 5.4303279e-07 -389.03752 0 1268300 -389.03752 -389.03752 1.1384595e-07 1.6531542e-07 1.2876076e-07 4.7461686e-08 -389.03752 0 1268369 -389.03752 -389.03752 6.8820077e-09 8.0606418e-09 3.5858295e-09 8.9995519e-09 -389.03752 0 Loop time of 0.487217 on 1 procs for 869 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037452775 -389.037523082 -389.037523082 Force two-norm initial, final = 0.11795 1.59096e-11 Force max component initial, final = 0.109689 1.06943e-11 Final line search alpha, max atom move = 1 1.06943e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41514 | 0.41514 | 0.41514 | 0.0 | 85.21 Neigh | 0.0042591 | 0.0042591 | 0.0042591 | 0.0 | 0.87 Comm | 0.016243 | 0.016243 | 0.016243 | 0.0 | 3.33 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.14 Other | | 0.05076 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1268369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268369 -389.0527 -389.0527 -20.647456 -51.44174 -23.143836 12.643208 -389.0527 0 1268400 -389.05285 -389.05285 -0.20201544 -0.014646353 -0.27240294 -0.31899702 -389.05285 0 1268500 -389.05285 -389.05285 -0.0026494898 -0.0023346006 -0.00065402596 -0.0049598428 -389.05285 0 1268600 -389.05285 -389.05285 -0.000676625 -0.004305642 0.0041750839 -0.001899317 -389.05285 0 1268700 -389.05285 -389.05285 -7.9336688e-05 -0.00022972937 -8.965377e-05 8.1373078e-05 -389.05285 0 1268800 -389.05285 -389.05285 2.7129013e-10 -8.1086935e-10 6.5352635e-09 -4.9105237e-09 -389.05285 0 1268900 -389.05285 -389.05285 3.9004166e-10 -4.2002099e-10 2.4118138e-10 1.3489646e-09 -389.05285 0 1268937 -389.05285 -389.05285 1.4421043e-08 2.3363258e-08 1.7069205e-08 2.8306642e-09 -389.05285 0 Loop time of 0.315222 on 1 procs for 568 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052702264 -389.05285095 -389.05285095 Force two-norm initial, final = 0.0846513 3.48595e-11 Force max component initial, final = 0.0611377 2.77686e-11 Final line search alpha, max atom move = 1 2.77686e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27005 | 0.27005 | 0.27005 | 0.0 | 85.67 Neigh | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.39 Comm | 0.010357 | 0.010357 | 0.010357 | 0.0 | 3.29 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.15 Other | | 0.03304 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268937 -389.07885 -389.07885 -47.897866 -64.037073 -31.308446 -48.348078 -389.07885 0 1269000 -389.0792 -389.0792 -0.86661331 -1.6317373 -0.83252614 -0.13557655 -389.0792 0 1269100 -389.0792 -389.0792 -0.27536427 -0.1374007 -0.14296084 -0.54573127 -389.0792 0 1269200 -389.0792 -389.0792 -0.040759512 -0.015534379 -0.028536595 -0.078207564 -389.0792 0 1269300 -389.0792 -389.0792 -7.564129e-05 -0.0080520331 -0.01113241 0.01895752 -389.0792 0 1269389 -389.0792 -389.0792 7.3486209e-05 0.00013837538 8.3154362e-05 -1.0711143e-06 -389.0792 0 Loop time of 0.249731 on 1 procs for 452 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078853807 -389.07920463 -389.07920463 Force two-norm initial, final = 0.126043 5.5879e-07 Force max component initial, final = 0.0761048 1.64456e-07 Final line search alpha, max atom move = 1 1.64456e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21429 | 0.21429 | 0.21429 | 0.0 | 85.81 Neigh | 0.0012887 | 0.0012887 | 0.0012887 | 0.0 | 0.52 Comm | 0.0080299 | 0.0080299 | 0.0080299 | 0.0 | 3.22 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.15 Other | | 0.02569 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269389 -389.11579 -389.11579 -45.637879 -16.723436 -43.265744 -76.924456 -389.11579 0 1269400 -389.11627 -389.11627 -4.0044198 -7.1185909 -3.2560348 -1.6386337 -389.11627 0 1269500 -389.11629 -389.11629 -2.0105693 -2.9117371 -1.839873 -1.2800977 -389.11629 0 1269600 -389.11629 -389.11629 -0.067672082 -0.15776099 0.20369696 -0.24895222 -389.11629 0 1269700 -389.11629 -389.11629 -0.026543111 -0.17008068 0.17700336 -0.086552011 -389.11629 0 1269800 -389.11629 -389.11629 -0.00041049874 -0.00044509226 -0.00048680581 -0.00029959817 -389.11629 0 1269900 -389.11629 -389.11629 -1.2331e-08 -9.424146e-08 7.8413776e-08 -2.1165315e-08 -389.11629 0 1270000 -389.11629 -389.11629 3.9663308e-08 6.1367107e-08 3.3746672e-08 2.3876144e-08 -389.11629 0 1270054 -389.11629 -389.11629 8.6974675e-09 1.2180126e-08 7.2855823e-09 6.6266946e-09 -389.11629 0 Loop time of 0.398884 on 1 procs for 665 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.115793168 -389.116287467 -389.116287467 Force two-norm initial, final = 0.136664 1.95076e-11 Force max component initial, final = 0.0914136 1.44737e-11 Final line search alpha, max atom move = 1 1.44737e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33571 | 0.33571 | 0.33571 | 0.0 | 84.16 Neigh | 0.0075271 | 0.0075271 | 0.0075271 | 0.0 | 1.89 Comm | 0.013182 | 0.013182 | 0.013182 | 0.0 | 3.30 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.14 Other | | 0.04176 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1270054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270054 -389.16165 -389.16165 -64.846683 -13.522459 -50.846603 -130.17099 -389.16165 0 1270100 -389.16239 -389.16239 0.23005858 1.2950008 0.80366937 -1.4084944 -389.16239 0 1270200 -389.1624 -389.1624 -0.27907323 -1.1175288 1.0182676 -0.73795855 -389.1624 0 1270300 -389.1624 -389.1624 -0.20038311 -0.47474462 0.061965164 -0.18836987 -389.1624 0 1270400 -389.1624 -389.1624 -0.43121169 -0.69007118 -0.52080773 -0.082756169 -389.1624 0 1270500 -389.1624 -389.1624 -0.086649299 -0.10470628 -0.078031069 -0.077210553 -389.1624 0 1270600 -389.1624 -389.1624 -5.1508693e-05 0.00014740265 -0.00027244731 -2.9481423e-05 -389.1624 0 1270700 -389.1624 -389.1624 -4.0863362e-07 -1.0903019e-06 4.8052047e-07 -6.1611945e-07 -389.1624 0 1270738 -389.1624 -389.1624 -1.492873e-07 -3.7696221e-07 4.0855561e-07 -4.794553e-07 -389.1624 0 Loop time of 0.448723 on 1 procs for 684 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161654126 -389.162404397 -389.162404397 Force two-norm initial, final = 0.194388 8.89847e-10 Force max component initial, final = 0.154677 5.69714e-10 Final line search alpha, max atom move = 1 5.69714e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.376 | 0.376 | 0.376 | 0.0 | 83.79 Neigh | 0.0081921 | 0.0081921 | 0.0081921 | 0.0 | 1.83 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 3.37 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.15 Other | | 0.0486 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270738 -389.21313 -389.21313 -105.774 -23.984355 -49.406132 -243.93151 -389.21313 0 1270800 -389.21436 -389.21436 -1.5911902 -1.8353227 0.040140723 -2.9783887 -389.21436 0 1270900 -389.21437 -389.21437 -1.619939 -1.3310385 -1.1624844 -2.3662942 -389.21437 0 1271000 -389.21437 -389.21437 -1.9625704 -0.92414877 -2.1947399 -2.7688225 -389.21437 0 1271100 -389.21438 -389.21438 -1.6572762 -5.9344605 -8.9858697 9.9485016 -389.21438 0 1271200 -389.21438 -389.21438 -0.27200774 -0.32371189 -0.22381139 -0.26849995 -389.21438 0 1271300 -389.21438 -389.21438 0.0079956335 0.0063147125 0.011573029 0.0060991595 -389.21438 0 1271400 -389.21438 -389.21438 -2.0774118e-05 -2.6107265e-05 -1.5491518e-05 -2.072357e-05 -389.21438 0 1271413 -389.21438 -389.21438 -2.5214054e-05 -8.0593727e-06 -4.240508e-05 -2.517771e-05 -389.21438 0 Loop time of 0.452599 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.21312927 -389.214380024 -389.214380024 Force two-norm initial, final = 0.319236 7.35869e-08 Force max component initial, final = 0.289818 5.03707e-08 Final line search alpha, max atom move = 1 5.03707e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37269 | 0.37269 | 0.37269 | 0.0 | 82.34 Neigh | 0.015176 | 0.015176 | 0.015176 | 0.0 | 3.35 Comm | 0.015568 | 0.015568 | 0.015568 | 0.0 | 3.44 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.15 Other | | 0.04839 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271413 -389.26521 -389.26521 -145.75143 -50.476307 -49.517861 -337.26012 -389.26521 0 1271500 -389.26699 -389.26699 -0.65467988 0.66149983 -0.87592906 -1.7496104 -389.26699 0 1271600 -389.267 -389.267 0.40823629 0.97067143 0.0033377942 0.25069964 -389.267 0 1271700 -389.267 -389.267 0.20099497 0.047212143 0.24002374 0.31574902 -389.267 0 1271800 -389.267 -389.267 0.081746759 0.059204526 0.095522699 0.090513052 -389.267 0 1271900 -389.267 -389.267 0.0070304279 0.0040439103 0.0097601811 0.0072871923 -389.267 0 1272000 -389.267 -389.267 0.0001288946 5.8584823e-05 0.00018549972 0.00014259927 -389.267 0 1272100 -389.267 -389.267 9.935983e-07 6.6568122e-07 1.1952903e-06 1.1198234e-06 -389.267 0 1272200 -389.267 -389.267 -2.4415947e-08 4.7791652e-08 -4.0512272e-08 -8.0527222e-08 -389.267 0 1272300 -389.267 -389.267 3.4267445e-09 4.4539049e-09 2.1272837e-09 3.6990451e-09 -389.267 0 1272380 -389.267 -389.267 3.2004624e-09 6.9834818e-10 8.6022573e-09 3.0078178e-10 -389.267 0 Loop time of 0.646872 on 1 procs for 967 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265213369 -389.266999507 -389.266999507 Force two-norm initial, final = 0.429464 1.09064e-11 Force max component initial, final = 0.400628 1.02153e-11 Final line search alpha, max atom move = 1 1.02153e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53567 | 0.53567 | 0.53567 | 0.0 | 82.81 Neigh | 0.019365 | 0.019365 | 0.019365 | 0.0 | 2.99 Comm | 0.021839 | 0.021839 | 0.021839 | 0.0 | 3.38 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.14 Other | | 0.06894 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272380 -389.3115 -389.3115 -160.88041 -87.290845 -27.346354 -368.00402 -389.3115 0 1272400 -389.31312 -389.31312 93.02028 106.09057 142.66548 30.304795 -389.31312 0 1272500 -389.31343 -389.31343 3.3653133 -0.85581703 3.9101816 7.0415755 -389.31343 0 1272600 -389.31343 -389.31343 1.3018303 1.976216 2.4271744 -0.4978995 -389.31343 0 1272700 -389.31344 -389.31344 0.48025771 0.81090903 0.46624434 0.16361975 -389.31344 0 1272800 -389.31344 -389.31344 0.051225169 0.33852175 -0.16295134 -0.02189491 -389.31344 0 1272900 -389.31344 -389.31344 -0.00095837814 0.023758366 0.014027823 -0.040661323 -389.31344 0 1272976 -389.31344 -389.31344 3.1931314e-05 -0.0015828639 0.0019016921 -0.00022303421 -389.31344 0 Loop time of 0.36088 on 1 procs for 596 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311498073 -389.313436692 -389.313436692 Force two-norm initial, final = 0.468454 3.14487e-06 Force max component initial, final = 0.43704 2.25759e-06 Final line search alpha, max atom move = 1 2.25759e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28923 | 0.28923 | 0.28923 | 0.0 | 80.15 Neigh | 0.023053 | 0.023053 | 0.023053 | 0.0 | 6.39 Comm | 0.012903 | 0.012903 | 0.012903 | 0.0 | 3.58 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.13 Other | | 0.03512 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272976 -389.34537 -389.34537 -162.15071 -100.95698 -4.3772853 -381.11788 -389.34537 0 1273000 -389.34701 -389.34701 -3.9941351 -7.0287688 -4.1999455 -0.75369087 -389.34701 0 1273100 -389.3473 -389.3473 -1.3800522 -1.5697651 -1.1788856 -1.3915059 -389.3473 0 1273200 -389.3473 -389.3473 0.042160138 0.06503419 -0.14883277 0.21027899 -389.3473 0 1273300 -389.3473 -389.3473 -0.011376284 0.011647005 0.0054997198 -0.051275576 -389.3473 0 1273400 -389.3473 -389.3473 -0.00074127131 -0.00044213646 -0.0010846171 -0.00069706043 -389.3473 0 1273500 -389.3473 -389.3473 -5.9779075e-08 -1.0427985e-07 1.1750367e-07 -1.9256104e-07 -389.3473 0 1273579 -389.3473 -389.3473 6.751059e-09 1.2805587e-08 -2.6417268e-09 1.0089317e-08 -389.3473 0 Loop time of 0.364949 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345367311 -389.347301729 -389.347301729 Force two-norm initial, final = 0.481873 2.11787e-11 Force max component initial, final = 0.452491 1.51981e-11 Final line search alpha, max atom move = 1 1.51981e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29433 | 0.29433 | 0.29433 | 0.0 | 80.65 Neigh | 0.020179 | 0.020179 | 0.020179 | 0.0 | 5.53 Comm | 0.012922 | 0.012922 | 0.012922 | 0.0 | 3.54 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.14 Other | | 0.03691 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273579 -389.36272 -389.36272 -136.56079 -98.358502 7.3574885 -318.68135 -389.36272 0 1273600 -389.36365 -389.36365 -12.573553 -15.991562 -3.4160294 -18.313067 -389.36365 0 1273700 -389.36382 -389.36382 -2.8235796 -2.1872244 -7.0143958 0.73088146 -389.36382 0 1273800 -389.36383 -389.36383 -0.15972992 -0.15101766 -0.13940209 -0.18877001 -389.36383 0 1273900 -389.36383 -389.36383 -0.21956928 -0.22077458 -0.034221738 -0.40371151 -389.36383 0 1274000 -389.36383 -389.36383 0.0097382335 0.13488875 -0.12687013 0.021196083 -389.36383 0 1274100 -389.36383 -389.36383 0.003037901 0.00012688282 0.0054354888 0.0035513313 -389.36383 0 1274200 -389.36383 -389.36383 0.00010893917 0.00011838253 9.1812875e-05 0.00011662209 -389.36383 0 1274300 -389.36383 -389.36383 3.5965064e-07 -2.5981463e-07 3.2408769e-07 1.0146788e-06 -389.36383 0 1274400 -389.36383 -389.36383 7.3888986e-09 -4.1883463e-08 3.0756329e-08 3.329383e-08 -389.36383 0 1274447 -389.36383 -389.36383 -3.9844258e-08 -2.0439081e-08 -1.3793188e-08 -8.5300506e-08 -389.36383 0 Loop time of 0.50379 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362718994 -389.363827154 -389.363827154 Force two-norm initial, final = 0.404244 1.16943e-10 Force max component initial, final = 0.378243 1.01259e-10 Final line search alpha, max atom move = 1 1.01259e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41455 | 0.41455 | 0.41455 | 0.0 | 82.29 Neigh | 0.019251 | 0.019251 | 0.019251 | 0.0 | 3.82 Comm | 0.017524 | 0.017524 | 0.017524 | 0.0 | 3.48 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.03 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.13 Other | | 0.05166 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274447 -389.35382 -389.35382 -2.4402203 -38.370791 35.094863 -4.0447334 -389.35382 0 1274500 -389.35391 -389.35391 -0.086582661 0.040136833 -0.087076817 -0.212808 -389.35391 0 1274600 -389.35391 -389.35391 -0.015222872 -0.011974225 -0.027314528 -0.0063798624 -389.35391 0 1274700 -389.35391 -389.35391 -0.001496846 -0.0010873915 0.00029931362 -0.00370246 -389.35391 0 1274800 -389.35391 -389.35391 1.5361219e-07 -2.0704966e-05 1.2996659e-05 8.1691432e-06 -389.35391 0 1274900 -389.35391 -389.35391 -4.4546553e-10 5.4553406e-09 4.8858802e-09 -1.1677617e-08 -389.35391 0 1275000 -389.35391 -389.35391 -2.0851225e-09 -7.4786212e-09 -3.6372768e-11 1.2596264e-09 -389.35391 0 1275017 -389.35391 -389.35391 -4.6138841e-09 -1.7517128e-09 -1.8976878e-09 -1.0192252e-08 -389.35391 0 Loop time of 0.309352 on 1 procs for 570 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353816295 -389.353913312 -389.353913312 Force two-norm initial, final = 0.0735074 1.27474e-11 Force max component initial, final = 0.0455309 1.20943e-11 Final line search alpha, max atom move = 1 1.20943e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26567 | 0.26567 | 0.26567 | 0.0 | 85.88 Neigh | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.18 Comm | 0.010253 | 0.010253 | 0.010253 | 0.0 | 3.31 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.03 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.15 Other | | 0.03233 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1275017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275017 -389.31125 -389.31125 132.29902 28.24786 63.459396 305.18982 -389.31125 0 1275100 -389.31312 -389.31312 -5.4487426 -8.6817524 -5.2005351 -2.4639401 -389.31312 0 1275200 -389.31313 -389.31313 -2.0377057 -0.71959835 -3.684873 -1.7086456 -389.31313 0 1275300 -389.31314 -389.31314 -3.0399605 -5.4977457 -2.1929075 -1.4292284 -389.31314 0 1275400 -389.31315 -389.31315 -0.44414325 -0.20679273 -0.40326769 -0.72236932 -389.31315 0 1275500 -389.31315 -389.31315 -0.36757073 -0.050830215 -0.43749541 -0.61438656 -389.31315 0 1275600 -389.31315 -389.31315 -0.26172922 -0.35446072 -0.62249589 0.19176894 -389.31315 0 1275700 -389.31315 -389.31315 -0.079869096 -0.11881462 -0.056576063 -0.064216607 -389.31315 0 1275800 -389.31315 -389.31315 7.4386807e-05 0.00015156398 0.00028384117 -0.00021224473 -389.31315 0 1275900 -389.31315 -389.31315 2.1535824e-05 1.9056504e-05 2.3383666e-05 2.2167302e-05 -389.31315 0 1276000 -389.31315 -389.31315 -9.3411017e-08 -1.577958e-07 -4.1827067e-08 -8.0610187e-08 -389.31315 0 1276096 -389.31315 -389.31315 1.2799752e-09 7.2548665e-10 1.620976e-09 1.493463e-09 -389.31315 0 Loop time of 0.625631 on 1 procs for 1079 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311251331 -389.313147299 -389.313147299 Force two-norm initial, final = 0.403071 3.02808e-12 Force max component initial, final = 0.362138 1.92367e-12 Final line search alpha, max atom move = 1 1.92367e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5227 | 0.5227 | 0.5227 | 0.0 | 83.55 Neigh | 0.017484 | 0.017484 | 0.017484 | 0.0 | 2.79 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 3.34 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.14 Other | | 0.06353 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276096 -389.24041 -389.24041 214.25792 101.15247 79.849354 461.77193 -389.24041 0 1276100 -389.2427 -389.2427 -184.41143 -401.87961 -547.37976 396.02508 -389.2427 0 1276200 -389.24419 -389.24419 -1.1814622 -1.0767469 -0.28548787 -2.1821518 -389.24419 0 1276300 -389.24419 -389.24419 -2.3561356 -1.1551735 -5.537054 -0.37617914 -389.24419 0 1276400 -389.24419 -389.24419 -0.65888276 -0.25083097 -0.57501561 -1.1508017 -389.24419 0 1276500 -389.24419 -389.24419 -0.87417259 -1.2122828 -0.69058839 -0.71964661 -389.24419 0 1276600 -389.24419 -389.24419 -0.12716714 0.20562944 -0.41416321 -0.17296764 -389.24419 0 1276700 -389.24419 -389.24419 -0.26101967 -0.18182453 -0.22010033 -0.38113414 -389.24419 0 1276800 -389.24419 -389.24419 0.0046779453 -0.18508179 -0.0085936882 0.20770931 -389.24419 0 1276900 -389.24419 -389.24419 1.1427489e-05 6.9158362e-06 1.5029272e-05 1.233736e-05 -389.24419 0 1276987 -389.24419 -389.24419 7.4211848e-08 -1.1431764e-05 5.6349194e-06 6.0194797e-06 -389.24419 0 Loop time of 0.540351 on 1 procs for 891 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240407692 -389.244194951 -389.244194951 Force two-norm initial, final = 0.612887 1.75619e-08 Force max component initial, final = 0.548049 1.35742e-08 Final line search alpha, max atom move = 1 1.35742e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44692 | 0.44692 | 0.44692 | 0.0 | 82.71 Neigh | 0.018662 | 0.018662 | 0.018662 | 0.0 | 3.45 Comm | 0.018519 | 0.018519 | 0.018519 | 0.0 | 3.43 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.14 Other | | 0.05533 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276987 -389.14751 -389.14751 303.75966 183.34426 92.911243 635.02348 -389.14751 0 1277000 -389.15283 -389.15283 -162.63432 -140.37323 -96.379436 -251.15029 -389.15283 0 1277100 -389.15359 -389.15359 -5.9930568 -10.512057 -2.2252339 -5.2418799 -389.15359 0 1277200 -389.1536 -389.1536 0.20770514 -0.12644037 0.73380285 0.01575295 -389.1536 0 1277300 -389.1536 -389.1536 0.4223617 0.78023669 0.34498901 0.14185941 -389.1536 0 1277400 -389.1536 -389.1536 -0.04550812 0.097053445 -0.36466623 0.13108842 -389.1536 0 1277500 -389.1536 -389.1536 0.00309742 0.0071568386 0.08457429 -0.082438869 -389.1536 0 1277600 -389.1536 -389.1536 -0.00011168625 -0.00010306861 -0.0013823924 0.0011504023 -389.1536 0 1277700 -389.1536 -389.1536 4.8579684e-07 3.1006392e-05 -7.6966712e-05 4.7417711e-05 -389.1536 0 1277780 -389.1536 -389.1536 2.036129e-07 1.3187366e-08 -5.4542474e-07 1.1430761e-06 -389.1536 0 Loop time of 0.460746 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147509568 -389.153598513 -389.153598513 Force two-norm initial, final = 0.84189 1.91855e-09 Force max component initial, final = 0.753896 1.35693e-09 Final line search alpha, max atom move = 1 1.35693e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37198 | 0.37198 | 0.37198 | 0.0 | 80.74 Neigh | 0.025499 | 0.025499 | 0.025499 | 0.0 | 5.53 Comm | 0.016386 | 0.016386 | 0.016386 | 0.0 | 3.56 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.14 Other | | 0.04611 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277780 -389.04228 -389.04228 344.2 198.26854 101.67662 732.65485 -389.04228 0 1277800 -389.04913 -389.04913 -96.685951 -108.17037 -9.644497 -172.24299 -389.04913 0 1277900 -389.04983 -389.04983 -1.847694 1.2472541 -4.1795315 -2.6108047 -389.04983 0 1278000 -389.04984 -389.04984 0.21224312 0.19689871 0.69060249 -0.25077183 -389.04984 0 1278100 -389.04984 -389.04984 0.0082360634 -0.10144921 -0.076170818 0.20232822 -389.04984 0 1278200 -389.04984 -389.04984 -0.0459285 -0.079234841 -0.036472695 -0.022077963 -389.04984 0 1278300 -389.04984 -389.04984 -0.0046242832 -0.0037969924 -0.0051618287 -0.0049140284 -389.04984 0 1278400 -389.04984 -389.04984 3.5553021e-06 -3.4535389e-05 7.1271843e-05 -2.6070547e-05 -389.04984 0 1278458 -389.04984 -389.04984 6.4409012e-07 2.0658997e-06 -9.519871e-07 8.1835777e-07 -389.04984 0 Loop time of 0.397363 on 1 procs for 678 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042277046 -389.04983812 -389.04983812 Force two-norm initial, final = 0.960815 3.74672e-09 Force max component initial, final = 0.870183 2.45533e-09 Final line search alpha, max atom move = 1 2.45533e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32028 | 0.32028 | 0.32028 | 0.0 | 80.60 Neigh | 0.022754 | 0.022754 | 0.022754 | 0.0 | 5.73 Comm | 0.014049 | 0.014049 | 0.014049 | 0.0 | 3.54 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.13 Other | | 0.03965 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278458 -388.93355 -388.93355 384.44367 234.52307 124.73286 794.07509 -388.93355 0 1278500 -388.94196 -388.94196 1.417803 2.7117447 -8.9597142 10.501378 -388.94196 0 1278600 -388.94226 -388.94226 -8.5235681 -8.6868695 -11.189995 -5.6938398 -388.94226 0 1278700 -388.94227 -388.94227 -1.0888565 -2.4940011 -1.8526968 1.0801283 -388.94227 0 1278800 -388.94227 -388.94227 -0.93285534 -1.596066 -0.92613895 -0.27636103 -388.94227 0 1278900 -388.94227 -388.94227 0.23475634 0.42200151 -0.38247836 0.66474587 -388.94227 0 1279000 -388.94227 -388.94227 0.072463496 0.016721606 0.12309318 0.077575696 -388.94227 0 1279100 -388.94227 -388.94227 0.12816119 0.078173786 0.21047983 0.095829944 -388.94227 0 1279200 -388.94227 -388.94227 0.0096843288 0.016912884 0.012347367 -0.00020726537 -388.94227 0 1279249 -388.94227 -388.94227 -0.0024310617 -0.0022632304 -0.0025135767 -0.002516378 -388.94227 0 Loop time of 0.476495 on 1 procs for 791 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.9335494 -388.942270372 -388.942270372 Force two-norm initial, final = 1.04523 6.55818e-06 Force max component initial, final = 0.943627 2.99018e-06 Final line search alpha, max atom move = 1 2.99018e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38293 | 0.38293 | 0.38293 | 0.0 | 80.36 Neigh | 0.027251 | 0.027251 | 0.027251 | 0.0 | 5.72 Comm | 0.016953 | 0.016953 | 0.016953 | 0.0 | 3.56 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.14 Other | | 0.04856 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279249 -388.83116 -388.83116 410.1431 273.16051 137.1154 820.1534 -388.83116 0 1279300 -388.8404 -388.8404 -14.647037 -11.882119 -7.4535238 -24.605466 -388.8404 0 1279400 -388.84064 -388.84064 6.8102593 12.280007 1.3580159 6.7927547 -388.84064 0 1279500 -388.84064 -388.84064 -0.15333783 -0.03091706 -0.24802538 -0.18107105 -388.84064 0 1279600 -388.84064 -388.84064 -0.3332268 -0.31366318 -0.22568804 -0.46032918 -388.84064 0 1279700 -388.84064 -388.84064 0.017802142 -0.11087227 0.16633802 -0.0020593177 -388.84064 0 1279800 -388.84064 -388.84064 6.7838617e-05 -0.00023355144 0.00021636714 0.00022070016 -388.84064 0 1279900 -388.84064 -388.84064 1.4858494e-05 -6.2759126e-06 3.3154845e-05 1.769655e-05 -388.84064 0 1280000 -388.84064 -388.84064 2.6773428e-09 -8.4386124e-09 3.4532491e-09 1.3017392e-08 -388.84064 0 1280035 -388.84064 -388.84064 1.546257e-08 1.5219598e-08 1.6682869e-08 1.4485244e-08 -388.84064 0 Loop time of 0.453913 on 1 procs for 786 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.831156425 -388.840643226 -388.840643226 Force two-norm initial, final = 1.08758 3.63374e-11 Force max component initial, final = 0.975242 1.98523e-11 Final line search alpha, max atom move = 1 1.98523e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37071 | 0.37071 | 0.37071 | 0.0 | 81.67 Neigh | 0.019945 | 0.019945 | 0.019945 | 0.0 | 4.39 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 3.52 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.14 Other | | 0.04655 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280035 -388.74224 -388.74224 397.81909 293.41799 115.61815 784.42113 -388.74224 0 1280100 -388.75101 -388.75101 -18.068038 -7.7563231 -15.808756 -30.639036 -388.75101 0 1280200 -388.75144 -388.75144 1.549336 1.9704848 2.9623653 -0.28484215 -388.75144 0 1280300 -388.75145 -388.75145 1.3132399 2.5550727 0.27720426 1.1074427 -388.75145 0 1280400 -388.75145 -388.75145 2.1881855 -0.19907155 -0.20713035 6.9707584 -388.75145 0 1280500 -388.75145 -388.75145 -0.0090693178 -0.052937753 -0.02324888 0.048978679 -388.75145 0 1280600 -388.75145 -388.75145 -0.045605548 0.011663226 -0.065884529 -0.082595342 -388.75145 0 1280700 -388.75145 -388.75145 0.0015828498 -0.0025244406 0.0051433149 0.0021296751 -388.75145 0 1280770 -388.75145 -388.75145 -0.00020102944 -0.00053618158 -0.00057622784 0.00050932111 -388.75145 0 Loop time of 0.445224 on 1 procs for 735 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.742243275 -388.751452127 -388.751452127 Force two-norm initial, final = 1.04724 1.17257e-06 Force max component initial, final = 0.933448 6.86297e-07 Final line search alpha, max atom move = 1 6.86297e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35192 | 0.35192 | 0.35192 | 0.0 | 79.04 Neigh | 0.032531 | 0.032531 | 0.032531 | 0.0 | 7.31 Comm | 0.016046 | 0.016046 | 0.016046 | 0.0 | 3.60 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.14 Other | | 0.04402 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 108 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280770 -388.78613 -388.78613 -192.45768 -42.13878 -173.95782 -361.27642 -388.78613 0 1280800 -388.78801 -388.78801 -37.76899 -12.529228 -76.537955 -24.239786 -388.78801 0 1280900 -388.78822 -388.78822 2.4516275 2.9913174 2.1960952 2.16747 -388.78822 0 1281000 -388.78822 -388.78822 0.23002058 0.75903677 -0.9575359 0.88856086 -388.78822 0 1281100 -388.78822 -388.78822 0.00076585057 0.0027244676 0.0043474117 -0.0047743276 -388.78822 0 1281200 -388.78822 -388.78822 -4.1542299e-05 -4.1585536e-05 -4.2767856e-05 -4.0273506e-05 -388.78822 0 1281300 -388.78822 -388.78822 -5.350928e-09 1.2467507e-07 -5.5553826e-08 -8.5174032e-08 -388.78822 0 1281329 -388.78822 -388.78822 -2.6882008e-09 -9.6737973e-09 9.5185181e-11 1.5140098e-09 -388.78822 0 Loop time of 0.318103 on 1 procs for 559 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.786134627 -388.788222509 -388.788222509 Force two-norm initial, final = 0.494809 1.66539e-11 Force max component initial, final = 0.430251 1.15144e-11 Final line search alpha, max atom move = 1 1.15144e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2572 | 0.2572 | 0.2572 | 0.0 | 80.85 Neigh | 0.01699 | 0.01699 | 0.01699 | 0.0 | 5.34 Comm | 0.011279 | 0.011279 | 0.011279 | 0.0 | 3.55 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.14 Other | | 0.03212 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281329 -388.7045 -388.7045 372.9893 287.6942 109.31226 721.96143 -388.7045 0 1281400 -388.71213 -388.71213 -5.3529773 19.147196 -17.170859 -18.03527 -388.71213 0 1281500 -388.71228 -388.71228 2.4752173 9.8822992 -2.9140497 0.45740233 -388.71228 0 1281600 -388.71235 -388.71235 -5.3417589 -1.76145 -10.233442 -4.0303843 -388.71235 0 1281700 -388.71235 -388.71235 0.0066262019 -0.17359175 -0.22492193 0.41839229 -388.71235 0 1281800 -388.71235 -388.71235 -0.00035670915 -0.00094316886 0.0006687652 -0.00079572379 -388.71235 0 1281826 -388.71235 -388.71235 0.00049661484 0.00053963235 0.00037504413 0.00057516805 -388.71235 0 Loop time of 0.315299 on 1 procs for 497 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.704502726 -388.712349767 -388.712349767 Force two-norm initial, final = 0.968986 1.04306e-06 Force max component initial, final = 0.859451 6.84675e-07 Final line search alpha, max atom move = 1 6.84675e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23425 | 0.23425 | 0.23425 | 0.0 | 74.29 Neigh | 0.039909 | 0.039909 | 0.039909 | 0.0 | 12.66 Comm | 0.011999 | 0.011999 | 0.011999 | 0.0 | 3.81 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.13 Other | | 0.02865 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281826 -388.64646 -388.64646 309.30321 265.15396 74.428701 588.32696 -388.64646 0 1281900 -388.65245 -388.65245 31.240194 19.476976 30.604814 43.638791 -388.65245 0 1282000 -388.65255 -388.65255 8.0552 10.408453 13.825734 -0.06858657 -388.65255 0 1282100 -388.65259 -388.65259 2.9883782 4.8902633 3.9858122 0.089059152 -388.65259 0 1282200 -388.65261 -388.65261 2.0479651 3.1299965 0.634118 2.3797808 -388.65261 0 1282300 -388.65261 -388.65261 0.12651506 0.0022448431 0.17423639 0.20306394 -388.65261 0 1282400 -388.65261 -388.65261 0.098184826 -0.024344877 0.30917275 0.0097266035 -388.65261 0 1282500 -388.65261 -388.65261 0.070223597 0.10143035 0.051660735 0.057579709 -388.65261 0 1282600 -388.65261 -388.65261 0.00041583509 -0.0056467283 -0.001311925 0.0082061586 -388.65261 0 1282700 -388.65261 -388.65261 -2.7758245e-05 -0.00017464071 0.00012876566 -3.7399688e-05 -388.65261 0 1282800 -388.65261 -388.65261 -2.3660561e-07 -2.2114031e-07 -2.5565905e-07 -2.3301746e-07 -388.65261 0 1282900 -388.65261 -388.65261 -3.0535871e-08 -1.0206794e-07 -1.9540187e-08 3.0000512e-08 -388.65261 0 1282992 -388.65261 -388.65261 9.6100446e-09 1.0310424e-08 -3.3314333e-10 1.8852853e-08 -388.65261 0 Loop time of 0.717348 on 1 procs for 1166 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.646462363 -388.652612284 -388.652612284 Force two-norm initial, final = 0.802315 2.58124e-11 Force max component initial, final = 0.700891 2.24589e-11 Final line search alpha, max atom move = 1 2.24589e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56298 | 0.56298 | 0.56298 | 0.0 | 78.48 Neigh | 0.056117 | 0.056117 | 0.056117 | 0.0 | 7.82 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 3.64 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.13 Other | | 0.07098 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282992 -388.60546 -388.60546 268.61094 288.04187 40.658677 477.13228 -388.60546 0 1283000 -388.60861 -388.60861 352.57016 328.11295 234.01209 495.58544 -388.60861 0 1283100 -388.61089 -388.61089 -7.6684955 -10.887764 -6.6271673 -5.4905553 -388.61089 0 1283200 -388.6109 -388.6109 -0.91822921 -1.3956905 -0.23740578 -1.1215914 -388.6109 0 1283300 -388.6109 -388.6109 -0.40516418 -0.38280199 -0.27144885 -0.5612417 -388.6109 0 1283400 -388.6109 -388.6109 -0.30109698 -0.74769834 0.39746062 -0.5530532 -388.6109 0 1283500 -388.6109 -388.6109 -0.061149721 0.059380357 -0.20894487 -0.033884649 -388.6109 0 1283600 -388.6109 -388.6109 -0.093749261 -0.25532454 0.010901438 -0.036824679 -388.6109 0 1283700 -388.6109 -388.6109 -0.083568415 -0.032735208 -0.1180588 -0.099911235 -388.6109 0 1283718 -388.6109 -388.6109 -0.00058706173 -0.024588068 0.045850039 -0.023023155 -388.6109 0 Loop time of 0.41064 on 1 procs for 726 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60546251 -388.610897902 -388.610897902 Force two-norm initial, final = 0.687352 7.27757e-05 Force max component initial, final = 0.56881 5.47186e-05 Final line search alpha, max atom move = 1 5.47186e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33431 | 0.33431 | 0.33431 | 0.0 | 81.41 Neigh | 0.02003 | 0.02003 | 0.02003 | 0.0 | 4.88 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 3.51 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.15 Other | | 0.04116 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283718 -388.58422 -388.58422 205.34857 258.68994 13.462529 343.89325 -388.58422 0 1283800 -388.58859 -388.58859 3.1681712 1.4435551 5.1605014 2.900457 -388.58859 0 1283900 -388.58868 -388.58868 3.2244769 5.2482151 2.0596588 2.3655567 -388.58868 0 1284000 -388.58868 -388.58868 2.3253156 3.9319804 1.1095866 1.9343799 -388.58868 0 1284100 -388.58869 -388.58869 1.3414648 0.87262277 1.2635635 1.8882081 -388.58869 0 1284200 -388.5887 -388.5887 0.1601571 0.15603812 0.16088972 0.16354347 -388.5887 0 1284300 -388.5887 -388.5887 0.15580723 0.071595754 0.35963201 0.036193916 -388.5887 0 1284400 -388.5887 -388.5887 0.011366335 -0.014583394 0.016233353 0.032449046 -388.5887 0 1284462 -388.5887 -388.5887 -0.004205648 -0.005456682 -0.0026356576 -0.0045246044 -388.5887 0 Loop time of 0.425632 on 1 procs for 744 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.584220346 -388.588697792 -388.588697792 Force two-norm initial, final = 0.526588 9.1382e-06 Force max component initial, final = 0.410285 6.51523e-06 Final line search alpha, max atom move = 1 6.51523e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34723 | 0.34723 | 0.34723 | 0.0 | 81.58 Neigh | 0.020263 | 0.020263 | 0.020263 | 0.0 | 4.76 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 3.47 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.14 Other | | 0.04266 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284462 -388.57881 -388.57881 135.97272 181.0006 4.8740939 222.04345 -388.57881 0 1284500 -388.58035 -388.58035 -60.371415 -80.729929 -84.986887 -15.397428 -388.58035 0 1284600 -388.58109 -388.58109 8.1773459 7.5752088 3.3671202 13.589709 -388.58109 0 1284700 -388.5811 -388.5811 2.4208808 -0.52706189 4.9917712 2.7979331 -388.5811 0 1284800 -388.58112 -388.58112 2.11009 3.7628147 1.8984477 0.66900757 -388.58112 0 1284900 -388.58113 -388.58113 -1.2104366 -1.406771 -0.88652279 -1.3380159 -388.58113 0 1285000 -388.58113 -388.58113 -0.010111747 -0.014873025 -0.022226133 0.0067639162 -388.58113 0 1285100 -388.58113 -388.58113 0.0018498224 -0.010103242 -0.001074727 0.016727436 -388.58113 0 1285200 -388.58113 -388.58113 0.00040828133 -0.022067636 0.01634044 0.0069520395 -388.58113 0 1285300 -388.58113 -388.58113 -1.0229558e-06 -2.9728304e-06 -1.4065463e-06 1.3105094e-06 -388.58113 0 1285400 -388.58113 -388.58113 -1.0988379e-07 4.90551e-08 -3.1900353e-07 -5.9702946e-08 -388.58113 0 1285467 -388.58113 -388.58113 8.4159215e-09 1.1809579e-08 1.3054587e-08 3.8359846e-10 -388.58113 0 Loop time of 0.600684 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.578812228 -388.581126638 -388.581126638 Force two-norm initial, final = 0.348299 2.84581e-11 Force max component initial, final = 0.265155 1.56057e-11 Final line search alpha, max atom move = 1 1.56057e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48326 | 0.48326 | 0.48326 | 0.0 | 80.45 Neigh | 0.036491 | 0.036491 | 0.036491 | 0.0 | 6.07 Comm | 0.021088 | 0.021088 | 0.021088 | 0.0 | 3.51 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.13 Other | | 0.05895 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 Neighbor list builds = 119 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285467 -388.58042 -388.58042 37.122449 46.964255 -0.33492059 64.738014 -388.58042 0 1285500 -388.58057 -388.58057 10.539525 7.1738253 15.97104 8.4737087 -388.58057 0 1285600 -388.58062 -388.58062 2.6551179 3.5424607 3.6516199 0.77127321 -388.58062 0 1285700 -388.58063 -388.58063 2.3897786 1.1342863 2.7248115 3.310238 -388.58063 0 1285800 -388.58063 -388.58063 1.5267477 2.133372 0.23403924 2.2128317 -388.58063 0 1285900 -388.58063 -388.58063 0.00039588502 4.3405883e-05 0.031514577 -0.030370328 -388.58063 0 1286000 -388.58063 -388.58063 0.002552011 -0.00069160626 -0.0001965089 0.0085441481 -388.58063 0 1286100 -388.58063 -388.58063 -0.00098205022 -0.0008213726 -0.0010141274 -0.0011106507 -388.58063 0 1286200 -388.58063 -388.58063 2.767753e-07 5.4823896e-06 1.025873e-05 -1.4910793e-05 -388.58063 0 1286300 -388.58063 -388.58063 -5.9738368e-08 -6.754129e-08 -4.7918826e-08 -6.3754988e-08 -388.58063 0 1286400 -388.58063 -388.58063 1.177269e-08 6.3711579e-09 1.8317042e-08 1.0629871e-08 -388.58063 0 1286482 -388.58063 -388.58063 -7.2909922e-10 1.2596413e-09 -8.5087818e-10 -2.5960608e-09 -388.58063 0 Loop time of 0.605719 on 1 procs for 1015 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.580424709 -388.580630016 -388.580630016 Force two-norm initial, final = 0.0974992 4.02708e-12 Force max component initial, final = 0.0773673 3.10233e-12 Final line search alpha, max atom move = 1 3.10233e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50477 | 0.50477 | 0.50477 | 0.0 | 83.33 Neigh | 0.019861 | 0.019861 | 0.019861 | 0.0 | 3.28 Comm | 0.020164 | 0.020164 | 0.020164 | 0.0 | 3.33 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.14 Other | | 0.05993 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14513 ave 14513 max 14513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14513 Ave neighs/atom = 125.112 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286482 -388.58327 -388.58327 -42.816625 -35.641563 -12.100573 -80.707741 -388.58327 0 1286500 -388.58341 -388.58341 -8.0171251 -1.674841 -19.02656 -3.3499748 -388.58341 0 1286600 -388.58357 -388.58357 2.1842797 2.5724315 2.6983121 1.2820955 -388.58357 0 1286700 -388.58357 -388.58357 -0.16633816 -0.21261593 -0.10054576 -0.1858528 -388.58357 0 1286800 -388.58357 -388.58357 0.0015565184 0.0016538928 0.0022923029 0.00072335943 -388.58357 0 1286900 -388.58357 -388.58357 1.3936429e-05 1.9364514e-05 1.6443597e-05 6.0011765e-06 -388.58357 0 1287000 -388.58357 -388.58357 -2.1237488e-07 7.338589e-08 -4.0689115e-07 -3.0361939e-07 -388.58357 0 1287066 -388.58357 -388.58357 -2.9732731e-10 -3.7606764e-09 -4.8995564e-09 7.7682509e-09 -388.58357 0 Loop time of 0.35634 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.583273903 -388.583572631 -388.583572631 Force two-norm initial, final = 0.108911 1.24303e-11 Force max component initial, final = 0.0964746 9.28646e-12 Final line search alpha, max atom move = 1 9.28646e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28681 | 0.28681 | 0.28681 | 0.0 | 80.49 Neigh | 0.022924 | 0.022924 | 0.022924 | 0.0 | 6.43 Comm | 0.012294 | 0.012294 | 0.012294 | 0.0 | 3.45 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.13 Other | | 0.03378 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14505 ave 14505 max 14505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14505 Ave neighs/atom = 125.043 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287066 -388.59131 -388.59131 -141.52972 -179.32841 -24.695392 -220.56535 -388.59131 0 1287100 -388.59291 -388.59291 78.228075 61.613107 47.760914 125.31021 -388.59291 0 1287200 -388.59339 -388.59339 -2.000005 1.4206951 -4.9135414 -2.5071688 -388.59339 0 1287300 -388.5934 -388.5934 -0.22216666 -0.16034246 0.81299897 -1.3191565 -388.5934 0 1287400 -388.5934 -388.5934 -0.0031812124 0.0019363392 -0.0041347236 -0.0073452528 -388.5934 0 1287500 -388.5934 -388.5934 1.6928375e-05 0.00078138051 -0.00076595923 3.536385e-05 -388.5934 0 1287600 -388.5934 -388.5934 -7.5212722e-08 -2.1222761e-07 9.2881621e-08 -1.0629218e-07 -388.5934 0 1287649 -388.5934 -388.5934 4.9218294e-07 4.5228242e-07 -2.0397272e-07 1.2282391e-06 -388.5934 0 Loop time of 0.382162 on 1 procs for 583 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.591306751 -388.593399787 -388.593399787 Force two-norm initial, final = 0.347692 1.58612e-09 Force max component initial, final = 0.263584 1.46796e-09 Final line search alpha, max atom move = 1 1.46796e-09 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2907 | 0.2907 | 0.2907 | 0.0 | 76.07 Neigh | 0.040792 | 0.040792 | 0.040792 | 0.0 | 10.67 Comm | 0.014216 | 0.014216 | 0.014216 | 0.0 | 3.72 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.03592 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 124 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287649 -388.61151 -388.61151 -209.99864 -263.32194 -36.979542 -329.69444 -388.61151 0 1287700 -388.61572 -388.61572 74.553777 76.244965 70.85258 76.563785 -388.61572 0 1287800 -388.6161 -388.6161 3.8483784 7.9623065 6.3989668 -2.8161383 -388.6161 0 1287900 -388.6161 -388.6161 -0.9601046 -0.43270412 -0.33235806 -2.1152516 -388.6161 0 1288000 -388.6161 -388.6161 1.0049552 1.1721185 0.93661379 0.90613327 -388.6161 0 1288100 -388.6161 -388.6161 -0.16040579 -0.31257691 0.16619277 -0.33483322 -388.6161 0 1288200 -388.6161 -388.6161 0.0037771442 0.0044675585 0.0037900822 0.0030737921 -388.6161 0 1288300 -388.6161 -388.6161 1.0478574e-06 9.9549729e-06 -1.0180582e-05 3.3691816e-06 -388.6161 0 1288400 -388.6161 -388.6161 1.8341942e-08 -1.1760422e-09 3.3650378e-08 2.255149e-08 -388.6161 0 1288500 -388.6161 -388.6161 -1.2211929e-08 -4.4667331e-08 1.4827202e-08 -6.7956591e-09 -388.6161 0 1288512 -388.6161 -388.6161 -4.1096533e-09 8.6445802e-09 -1.5029411e-08 -5.9441293e-09 -388.6161 0 Loop time of 0.506661 on 1 procs for 863 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611506936 -388.616104756 -388.616104756 Force two-norm initial, final = 0.517529 2.66559e-11 Force max component initial, final = 0.393739 1.79277e-11 Final line search alpha, max atom move = 1 1.79277e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41021 | 0.41021 | 0.41021 | 0.0 | 80.96 Neigh | 0.029698 | 0.029698 | 0.029698 | 0.0 | 5.86 Comm | 0.017304 | 0.017304 | 0.017304 | 0.0 | 3.42 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.13 Other | | 0.04866 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288512 -388.65153 -388.65153 -263.12893 -309.56035 -50.903949 -428.92248 -388.65153 0 1288600 -388.65766 -388.65766 20.495739 19.021713 32.74091 9.7245941 -388.65766 0 1288700 -388.6578 -388.6578 0.3750177 0.39897919 0.30514346 0.42093046 -388.6578 0 1288800 -388.6578 -388.6578 0.092860521 0.080389337 0.12417773 0.074014496 -388.6578 0 1288900 -388.6578 -388.6578 -0.00061812438 -0.00088836945 -0.00098343744 1.7433759e-05 -388.6578 0 1289000 -388.6578 -388.6578 2.8183278e-08 1.2497802e-08 4.9311347e-08 2.2740683e-08 -388.6578 0 1289034 -388.6578 -388.6578 8.7795932e-08 5.9636695e-08 9.1192227e-08 1.1255887e-07 -388.6578 0 Loop time of 0.327148 on 1 procs for 522 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651528497 -388.657800395 -388.657800395 Force two-norm initial, final = 0.6519 1.91273e-10 Force max component initial, final = 0.511799 1.34324e-10 Final line search alpha, max atom move = 1 1.34324e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25822 | 0.25822 | 0.25822 | 0.0 | 78.93 Neigh | 0.025368 | 0.025368 | 0.025368 | 0.0 | 7.75 Comm | 0.01153 | 0.01153 | 0.01153 | 0.0 | 3.52 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.14 Other | | 0.0315 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289034 -388.71126 -388.71126 -285.2382 -267.55667 -72.883237 -515.2747 -388.71126 0 1289100 -388.71758 -388.71758 2.8918592 -21.771934 20.315289 10.132223 -388.71758 0 1289200 -388.71778 -388.71778 3.3189005 1.324121 4.3902386 4.242342 -388.71778 0 1289300 -388.71778 -388.71778 1.325677 3.3599146 -2.0294648 2.6465812 -388.71778 0 1289400 -388.71778 -388.71778 0.9470969 1.1693668 0.81955878 0.85236506 -388.71778 0 1289500 -388.71779 -388.71779 -0.28192527 -0.75935898 -0.20839664 0.1219798 -388.71779 0 1289600 -388.71779 -388.71779 -0.16733731 -0.38843989 -0.16926147 0.055689438 -388.71779 0 1289700 -388.71779 -388.71779 -0.16087869 -0.32117457 -0.25176644 0.090304924 -388.71779 0 1289800 -388.71779 -388.71779 -0.045545343 -0.17382708 -0.0008131228 0.03800417 -388.71779 0 1289845 -388.71779 -388.71779 0.009949558 0.0054198285 0.010093904 0.014334942 -388.71779 0 Loop time of 0.474982 on 1 procs for 811 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.711261261 -388.717785817 -388.717785817 Force two-norm initial, final = 0.722113 2.20905e-05 Force max component initial, final = 0.614332 1.70921e-05 Final line search alpha, max atom move = 1 1.70921e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38372 | 0.38372 | 0.38372 | 0.0 | 80.79 Neigh | 0.028882 | 0.028882 | 0.028882 | 0.0 | 6.08 Comm | 0.016275 | 0.016275 | 0.016275 | 0.0 | 3.43 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.13 Other | | 0.04539 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289845 -388.78635 -388.78635 -322.94644 -271.26932 -97.969753 -599.60026 -388.78635 0 1289900 -388.79275 -388.79275 -16.662121 -9.6116879 -7.7914813 -32.583193 -388.79275 0 1290000 -388.79348 -388.79348 8.2472317 5.3009705 16.302267 3.1384576 -388.79348 0 1290100 -388.79349 -388.79349 2.3820805 2.7238278 3.5000391 0.92237469 -388.79349 0 1290200 -388.7935 -388.7935 0.25439079 -1.3848418 0.87403205 1.2739821 -388.7935 0 1290300 -388.7935 -388.7935 -1.6594459 -1.3176519 -0.19013183 -3.4705541 -388.7935 0 1290400 -388.7935 -388.7935 -1.060007 -1.6660765 -1.0528756 -0.46106883 -388.7935 0 1290500 -388.7935 -388.7935 -1.1115979 -1.7483164 -1.3956749 -0.19080245 -388.7935 0 1290600 -388.7935 -388.7935 0.021882462 -0.11629287 0.03577343 0.14616683 -388.7935 0 1290700 -388.7935 -388.7935 0.0002287256 0.00017032464 -0.00021690513 0.0007327573 -388.7935 0 1290800 -388.7935 -388.7935 1.6580985e-06 -1.4543591e-05 6.4535303e-07 1.8872534e-05 -388.7935 0 1290900 -388.7935 -388.7935 1.0636319e-07 1.1395507e-06 -1.6923587e-06 8.718976e-07 -388.7935 0 1290971 -388.7935 -388.7935 2.8603275e-09 7.0775817e-10 4.4261412e-09 3.447083e-09 -388.7935 0 Loop time of 0.667263 on 1 procs for 1126 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.786352263 -388.793502728 -388.793502728 Force two-norm initial, final = 0.822768 1.7041e-11 Force max component initial, final = 0.714343 5.26884e-12 Final line search alpha, max atom move = 1 5.26884e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54587 | 0.54587 | 0.54587 | 0.0 | 81.81 Neigh | 0.031376 | 0.031376 | 0.031376 | 0.0 | 4.70 Comm | 0.02285 | 0.02285 | 0.02285 | 0.0 | 3.42 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.03 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.14 Other | | 0.06606 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 99 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290971 -388.87543 -388.87543 -367.79962 -281.89374 -111.60063 -709.9045 -388.87543 0 1291000 -388.88307 -388.88307 52.300468 74.357442 48.527029 34.016934 -388.88307 0 1291100 -388.88391 -388.88391 -2.5644381 -0.29539876 -2.4916096 -4.9063059 -388.88391 0 1291200 -388.88391 -388.88391 -1.9574945 0.05355763 -1.2508518 -4.6751893 -388.88391 0 1291300 -388.88392 -388.88392 -0.64763466 -0.5414989 -0.0066809686 -1.3947241 -388.88392 0 1291400 -388.88392 -388.88392 -0.048227353 -0.29263199 0.44631533 -0.2983654 -388.88392 0 1291500 -388.88392 -388.88392 0.20309789 0.083959162 0.20192217 0.32341234 -388.88392 0 1291600 -388.88392 -388.88392 -0.47973544 -0.38933304 -0.52924339 -0.52062989 -388.88392 0 1291700 -388.88392 -388.88392 0.0016562047 0.0038379748 0.0072880988 -0.0061574596 -388.88392 0 1291800 -388.88392 -388.88392 -0.0007209544 -0.0056122522 0.0014487512 0.0020006379 -388.88392 0 1291900 -388.88392 -388.88392 -0.00061450583 -0.000914365 -0.0004721997 -0.00045695278 -388.88392 0 1292000 -388.88392 -388.88392 -0.00015574633 -0.00016312996 -0.00014886657 -0.00015524246 -388.88392 0 1292100 -388.88392 -388.88392 3.72162e-08 -1.3650998e-07 -3.5773994e-07 6.0589852e-07 -388.88392 0 1292200 -388.88392 -388.88392 1.7895927e-09 -3.9499173e-10 -4.1854652e-09 9.949235e-09 -388.88392 0 1292228 -388.88392 -388.88392 -1.3306535e-09 -1.1127033e-09 -1.3237766e-09 -1.5554806e-09 -388.88392 0 Loop time of 0.731832 on 1 procs for 1257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.875432387 -388.883917697 -388.883917697 Force two-norm initial, final = 0.952883 3.14227e-12 Force max component initial, final = 0.845156 1.85192e-12 Final line search alpha, max atom move = 1 1.85192e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60293 | 0.60293 | 0.60293 | 0.0 | 82.39 Neigh | 0.03007 | 0.03007 | 0.03007 | 0.0 | 4.11 Comm | 0.024778 | 0.024778 | 0.024778 | 0.0 | 3.39 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.14 Other | | 0.07287 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 95 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292228 -388.97828 -388.97828 -396.23999 -276.42491 -112.99495 -799.30012 -388.97828 0 1292300 -388.9875 -388.9875 4.9640207 19.045578 7.4152027 -11.568718 -388.9875 0 1292400 -388.98768 -388.98768 0.20031163 0.56551116 0.1020236 -0.066599858 -388.98768 0 1292500 -388.98768 -388.98768 -0.32268069 -0.55233934 0.032535284 -0.44823802 -388.98768 0 1292600 -388.98768 -388.98768 -1.6540062 -1.6803716 -0.91119839 -2.3704485 -388.98768 0 1292700 -388.98768 -388.98768 0.73908279 0.56042884 1.0949388 0.56188069 -388.98768 0 1292800 -388.98768 -388.98768 0.1046057 0.064517092 0.12679272 0.1225073 -388.98768 0 1292900 -388.98768 -388.98768 0.02052563 0.050181148 -0.025674417 0.037070159 -388.98768 0 1293000 -388.98768 -388.98768 0.0042846623 0.0040472286 0.0042826494 0.004524109 -388.98768 0 1293100 -388.98768 -388.98768 0.0010476196 0.001290466 0.00080073911 0.0010516537 -388.98768 0 1293200 -388.98768 -388.98768 1.438405e-06 2.1243653e-06 9.4072374e-07 1.2501259e-06 -388.98768 0 1293300 -388.98768 -388.98768 1.3030295e-07 4.3903763e-07 9.9833949e-08 -1.4796274e-07 -388.98768 0 1293400 -388.98768 -388.98768 4.8321948e-08 -4.3706213e-09 1.1188659e-07 3.744988e-08 -388.98768 0 1293454 -388.98768 -388.98768 1.3664007e-08 9.8965916e-09 1.7991513e-08 1.3103916e-08 -388.98768 0 Loop time of 0.730797 on 1 procs for 1226 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.978284535 -388.987679277 -388.987679277 Force two-norm initial, final = 1.05226 2.99659e-11 Force max component initial, final = 0.950866 2.13849e-11 Final line search alpha, max atom move = 1 2.13849e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58994 | 0.58994 | 0.58994 | 0.0 | 80.73 Neigh | 0.042075 | 0.042075 | 0.042075 | 0.0 | 5.76 Comm | 0.025562 | 0.025562 | 0.025562 | 0.0 | 3.50 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.14 Other | | 0.07202 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293454 -389.09079 -389.09079 -393.06279 -230.64365 -109.08648 -839.45825 -389.09079 0 1293500 -389.09932 -389.09932 -16.85718 -42.263953 -27.769256 19.461669 -389.09932 0 1293600 -389.10011 -389.10011 0.31156718 2.8248143 0.67783902 -2.5679518 -389.10011 0 1293700 -389.10012 -389.10012 2.1120568 3.0676142 0.16496195 3.1035944 -389.10012 0 1293800 -389.10012 -389.10012 1.400871 1.3383267 2.4684511 0.39583514 -389.10012 0 1293900 -389.10012 -389.10012 0.022020053 -0.12977343 0.11956868 0.07626491 -389.10012 0 1294000 -389.10012 -389.10012 -0.0049170808 -0.0085909285 0.00097262196 -0.0071329357 -389.10012 0 1294100 -389.10012 -389.10012 1.6936103e-05 2.3423508e-05 -7.3538116e-05 0.00010092292 -389.10012 0 1294158 -389.10012 -389.10012 1.4165727e-06 -1.0880981e-05 1.4085082e-05 1.0456168e-06 -389.10012 0 Loop time of 0.43951 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090785809 -389.100123466 -389.100123466 Force two-norm initial, final = 1.0821 3.48609e-08 Force max component initial, final = 0.997894 1.67306e-08 Final line search alpha, max atom move = 1 1.67306e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35114 | 0.35114 | 0.35114 | 0.0 | 79.89 Neigh | 0.030388 | 0.030388 | 0.030388 | 0.0 | 6.91 Comm | 0.015376 | 0.015376 | 0.015376 | 0.0 | 3.50 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.13 Other | | 0.04193 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 98 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294158 -389.20389 -389.20389 -374.31644 -199.55758 -96.93331 -826.45843 -389.20389 0 1294200 -389.21189 -389.21189 -29.135792 -17.948659 -14.543654 -54.915065 -389.21189 0 1294300 -389.21224 -389.21224 -4.4670103 -2.0460905 -2.7760637 -8.5788767 -389.21224 0 1294400 -389.21224 -389.21224 -1.9889718 -4.9595981 -0.54355548 -0.46376189 -389.21224 0 1294500 -389.21224 -389.21224 -0.70637304 -0.91235968 -0.94518914 -0.26157028 -389.21224 0 1294600 -389.21225 -389.21225 0.095835797 0.11725852 0.087818381 0.082430488 -389.21225 0 1294700 -389.21225 -389.21225 8.8518563e-05 8.0169426e-05 0.00011290372 7.2482547e-05 -389.21225 0 1294800 -389.21225 -389.21225 7.4547881e-05 -0.00019861247 0.00016126693 0.00026098919 -389.21225 0 1294900 -389.21225 -389.21225 -2.9912227e-06 -2.2145714e-06 -2.7913552e-06 -3.9677415e-06 -389.21225 0 1295000 -389.21225 -389.21225 1.3128254e-09 4.4212232e-10 -6.0522891e-09 9.5486429e-09 -389.21225 0 1295004 -389.21225 -389.21225 4.0489353e-09 6.026049e-09 -2.0248444e-09 8.1456012e-09 -389.21225 0 Loop time of 0.531723 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.203889894 -389.212245668 -389.212245668 Force two-norm initial, final = 1.05582 1.27497e-11 Force max component initial, final = 0.981777 9.67873e-12 Final line search alpha, max atom move = 1 9.67873e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43058 | 0.43058 | 0.43058 | 0.0 | 80.98 Neigh | 0.033645 | 0.033645 | 0.033645 | 0.0 | 6.33 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 3.35 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.13 Other | | 0.04891 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 106 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295004 -389.30608 -389.30608 -333.73275 -171.09014 -90.55918 -739.54892 -389.30608 0 1295100 -389.31279 -389.31279 -1.9557401 -4.7280764 -8.5610933 7.4219494 -389.31279 0 1295200 -389.31281 -389.31281 2.5171077 2.9064229 -0.21722708 4.8621272 -389.31281 0 1295300 -389.31281 -389.31281 -0.86235393 -0.14361327 -0.96065721 -1.4827913 -389.31281 0 1295400 -389.31281 -389.31281 -0.080206623 -0.46013374 0.017981117 0.20153276 -389.31281 0 1295461 -389.31281 -389.31281 -0.0016394613 -0.0018565961 -0.0018991952 -0.0011625925 -389.31281 0 Loop time of 0.354689 on 1 procs for 457 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30608094 -389.312811283 -389.312811283 Force two-norm initial, final = 0.945237 3.74202e-06 Force max component initial, final = 0.878039 2.25371e-06 Final line search alpha, max atom move = 1 2.25371e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26333 | 0.26333 | 0.26333 | 0.0 | 74.24 Neigh | 0.043505 | 0.043505 | 0.043505 | 0.0 | 12.27 Comm | 0.01341 | 0.01341 | 0.01341 | 0.0 | 3.78 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.12 Other | | 0.03393 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295461 -389.387 -389.387 -260.19565 -90.625078 -92.507281 -597.4546 -389.387 0 1295500 -389.39137 -389.39137 10.571805 8.269331 -2.2150873 25.661173 -389.39137 0 1295600 -389.39155 -389.39155 -0.63108207 -0.53879688 -0.9000293 -0.45442003 -389.39155 0 1295700 -389.39155 -389.39155 -1.6161158 -0.26841829 -3.0190385 -1.5608906 -389.39155 0 1295800 -389.39155 -389.39155 -0.023603896 -0.08507086 0.037025715 -0.022766543 -389.39155 0 1295832 -389.39155 -389.39155 -0.0031687622 -0.020644047 -0.012370071 0.023507832 -389.39155 0 Loop time of 0.226501 on 1 procs for 371 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387000073 -389.391550006 -389.391550006 Force two-norm initial, final = 0.757726 4.97392e-05 Force max component initial, final = 0.709003 2.79026e-05 Final line search alpha, max atom move = 1 2.79026e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1777 | 0.1777 | 0.1777 | 0.0 | 78.46 Neigh | 0.019847 | 0.019847 | 0.019847 | 0.0 | 8.76 Comm | 0.0079267 | 0.0079267 | 0.0079267 | 0.0 | 3.50 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.12 Other | | 0.02069 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295832 -389.43736 -389.43736 -153.70902 5.2646011 -75.843632 -390.54804 -389.43736 0 1295900 -389.43905 -389.43905 -5.8886886 -10.410679 -8.5516527 1.2962661 -389.43905 0 1296000 -389.43908 -389.43908 0.073486826 -0.11631668 0.91441572 -0.57763857 -389.43908 0 1296100 -389.43908 -389.43908 0.027842308 0.028537912 0.023875488 0.031113525 -389.43908 0 1296200 -389.43908 -389.43908 -0.028768028 -0.010398482 -0.047714745 -0.028190857 -389.43908 0 1296300 -389.43908 -389.43908 1.7234825e-06 -5.5956746e-05 7.3854828e-05 -1.2727635e-05 -389.43908 0 1296355 -389.43908 -389.43908 2.8002041e-07 -8.0329921e-06 5.2729096e-06 3.6001437e-06 -389.43908 0 Loop time of 0.312009 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437357464 -389.439082117 -389.439082117 Force two-norm initial, final = 0.491011 1.33483e-08 Force max component initial, final = 0.4633 9.52527e-09 Final line search alpha, max atom move = 1 9.52527e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25563 | 0.25563 | 0.25563 | 0.0 | 81.93 Neigh | 0.015388 | 0.015388 | 0.015388 | 0.0 | 4.93 Comm | 0.010427 | 0.010427 | 0.010427 | 0.0 | 3.34 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.13 Other | | 0.03011 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296355 -389.44818 -389.44818 -2.40351 55.41237 -27.379976 -35.242924 -389.44818 0 1296400 -389.44819 -389.44819 2.2863717 1.4974088 3.0778587 2.2838477 -389.44819 0 1296500 -389.44819 -389.44819 -0.068978785 -0.034661438 -0.10975348 -0.062521434 -389.44819 0 1296600 -389.44819 -389.44819 0.11330249 0.19257357 0.10202979 0.045304099 -389.44819 0 1296700 -389.44819 -389.44819 -0.060156629 -0.03917122 -0.07671127 -0.064587397 -389.44819 0 1296800 -389.44819 -389.44819 1.2615081e-05 1.1389664e-05 7.6729124e-06 1.8782666e-05 -389.44819 0 1296806 -389.44819 -389.44819 1.1550192e-05 -0.0002213975 -0.00036756508 0.00062361316 -389.44819 0 Loop time of 0.253471 on 1 procs for 451 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448178995 -389.448189506 -389.448189506 Force two-norm initial, final = 0.0844903 9.00636e-07 Force max component initial, final = 0.0657216 7.39667e-07 Final line search alpha, max atom move = 1 7.39667e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21792 | 0.21792 | 0.21792 | 0.0 | 85.97 Neigh | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.24 Comm | 0.0081704 | 0.0081704 | 0.0081704 | 0.0 | 3.22 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.15 Other | | 0.02633 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1296806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296806 -389.42288 -389.42288 125.87929 81.506207 15.361674 280.76999 -389.42288 0 1296900 -389.42397 -389.42397 -4.6725926 -4.3169394 -0.98219777 -8.7186408 -389.42397 0 1297000 -389.42398 -389.42398 -2.786551 -0.27090048 -3.8811174 -4.2076351 -389.42398 0 1297100 -389.42399 -389.42399 -1.7878698 0.041263521 -3.0964455 -2.3084274 -389.42399 0 1297200 -389.42399 -389.42399 -1.2233537 -0.33442755 -2.2167729 -1.1188606 -389.42399 0 1297300 -389.42399 -389.42399 -0.010593764 -0.0061743805 -0.016357848 -0.009249065 -389.42399 0 1297400 -389.42399 -389.42399 -0.0021675589 -0.0047418994 -3.4757753e-05 -0.0017260195 -389.42399 0 1297460 -389.42399 -389.42399 -0.0006651174 -0.0014441572 2.8741496e-05 -0.00057993653 -389.42399 0 Loop time of 0.391021 on 1 procs for 654 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422884299 -389.423991015 -389.423991015 Force two-norm initial, final = 0.367573 3.23188e-06 Force max component initial, final = 0.333004 1.71311e-06 Final line search alpha, max atom move = 1 1.71311e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31717 | 0.31717 | 0.31717 | 0.0 | 81.11 Neigh | 0.022895 | 0.022895 | 0.022895 | 0.0 | 5.86 Comm | 0.013387 | 0.013387 | 0.013387 | 0.0 | 3.42 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.13 Other | | 0.03698 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297460 -389.37342 -389.37342 178.16098 70.64089 43.601438 420.24061 -389.37342 0 1297500 -389.37566 -389.37566 -43.337616 -34.824275 -46.232917 -48.955656 -389.37566 0 1297600 -389.37573 -389.37573 -0.92177044 2.0124293 -3.4469886 -1.330752 -389.37573 0 1297700 -389.37573 -389.37573 -0.50083627 -0.78912856 -0.50301858 -0.21036166 -389.37573 0 1297800 -389.37573 -389.37573 -0.041902415 0.019275785 -0.10944756 -0.035535473 -389.37573 0 1297900 -389.37573 -389.37573 0.015065768 0.026982632 -0.063039015 0.081253686 -389.37573 0 1298000 -389.37573 -389.37573 0.00011913519 0.00029377446 0.00020154072 -0.00013790963 -389.37573 0 1298100 -389.37573 -389.37573 -0.00035688645 -0.00043246346 -0.00012835008 -0.00050984582 -389.37573 0 1298200 -389.37573 -389.37573 -1.2821583e-06 6.8645053e-07 7.9643513e-07 -5.3293607e-06 -389.37573 0 1298300 -389.37573 -389.37573 1.3534985e-09 1.4080271e-08 2.7123996e-08 -3.7143771e-08 -389.37573 0 1298400 -389.37573 -389.37573 7.2507095e-09 -2.6400046e-08 1.6442447e-08 3.1709727e-08 -389.37573 0 1298500 -389.37573 -389.37573 -3.3477073e-08 -2.2717889e-08 -3.4171959e-08 -4.3541371e-08 -389.37573 0 1298600 -389.37573 -389.37573 1.1679302e-08 9.8614145e-09 1.317456e-08 1.2001931e-08 -389.37573 0 1298653 -389.37573 -389.37573 3.0962856e-09 4.2977745e-09 2.3338539e-09 2.6572283e-09 -389.37573 0 Loop time of 0.697503 on 1 procs for 1193 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373423175 -389.37572535 -389.37572535 Force two-norm initial, final = 0.538056 6.87169e-12 Force max component initial, final = 0.498497 5.09952e-12 Final line search alpha, max atom move = 1 5.09952e-12 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58609 | 0.58609 | 0.58609 | 0.0 | 84.03 Neigh | 0.016108 | 0.016108 | 0.016108 | 0.0 | 2.31 Comm | 0.023019 | 0.023019 | 0.023019 | 0.0 | 3.30 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.03 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.14 Other | | 0.0711 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298653 -389.30794 -389.30794 196.93093 34.445963 72.5714 483.77543 -389.30794 0 1298700 -389.31067 -389.31067 26.616808 -8.4814188 68.49403 19.837812 -389.31067 0 1298800 -389.31073 -389.31073 -0.1594132 -0.36755615 -0.75546364 0.6447802 -389.31073 0 1298900 -389.31073 -389.31073 0.12207109 0.045505121 0.29466101 0.02604715 -389.31073 0 1298951 -389.31073 -389.31073 -0.011258667 -0.022485349 0.010840641 -0.022131292 -389.31073 0 Loop time of 0.190461 on 1 procs for 298 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307943514 -389.310729306 -389.310729306 Force two-norm initial, final = 0.612595 5.35806e-05 Force max component initial, final = 0.573982 2.66874e-05 Final line search alpha, max atom move = 1 2.66874e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14594 | 0.14594 | 0.14594 | 0.0 | 76.63 Neigh | 0.019818 | 0.019818 | 0.019818 | 0.0 | 10.41 Comm | 0.0069129 | 0.0069129 | 0.0069129 | 0.0 | 3.63 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.12 Other | | 0.01749 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298951 -389.23499 -389.23499 197.68095 -2.8941677 94.280221 501.65679 -389.23499 0 1299000 -389.23778 -389.23778 -9.46812 -7.6201791 -10.567929 -10.216252 -389.23778 0 1299100 -389.23785 -389.23785 1.0425955 0.23731865 1.5968505 1.2936173 -389.23785 0 1299200 -389.23785 -389.23785 0.33860302 0.36487785 0.19735433 0.45357688 -389.23785 0 1299300 -389.23785 -389.23785 0.355149 0.11327526 0.32119238 0.63097935 -389.23785 0 1299400 -389.23785 -389.23785 0.1005305 0.0766056 0.098864144 0.12612174 -389.23785 0 1299500 -389.23785 -389.23785 0.0014626994 0.003899288 0.010748606 -0.010259796 -389.23785 0 1299600 -389.23785 -389.23785 0.0004992716 0.00064379912 0.00060821244 0.00024580323 -389.23785 0 1299700 -389.23785 -389.23785 2.6182498e-08 -6.1463993e-06 -7.1907474e-06 1.3415694e-05 -389.23785 0 1299800 -389.23785 -389.23785 -4.2848969e-07 -3.3321781e-07 -6.8048705e-07 -2.7176421e-07 -389.23785 0 1299879 -389.23785 -389.23785 -3.8701241e-08 -3.5126767e-08 -3.3728361e-08 -4.7248596e-08 -389.23785 0 Loop time of 0.522554 on 1 procs for 928 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234990811 -389.237849924 -389.237849924 Force two-norm initial, final = 0.63492 8.13426e-11 Force max component initial, final = 0.595342 5.60636e-11 Final line search alpha, max atom move = 1 5.60636e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4403 | 0.4403 | 0.4403 | 0.0 | 84.26 Neigh | 0.011279 | 0.011279 | 0.011279 | 0.0 | 2.16 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 3.31 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.13 Other | | 0.05287 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299879 -389.16293 -389.16293 208.31809 8.7684913 113.80323 502.38254 -389.16293 0 1299900 -389.1655 -389.1655 -63.040329 -81.014466 -88.427241 -19.679281 -389.1655 0 1300000 -389.16571 -389.16571 -0.52920428 -2.11824 4.1123243 -3.5816971 -389.16571 0 1300100 -389.16572 -389.16572 -0.37874045 -0.40536335 -0.17438497 -0.55647304 -389.16572 0 1300200 -389.16572 -389.16572 -0.0061564914 -0.00024221714 -0.0071925986 -0.011034658 -389.16572 0 1300300 -389.16572 -389.16572 4.5659512e-05 -0.0013854435 0.0013665297 0.00015589237 -389.16572 0 1300400 -389.16572 -389.16572 9.8163354e-09 2.6765079e-06 -2.9748113e-06 3.2775234e-07 -389.16572 0 1300479 -389.16572 -389.16572 1.3878611e-08 8.029586e-08 -6.0470754e-08 2.1810726e-08 -389.16572 0 Loop time of 0.371969 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.162931848 -389.165717629 -389.165717629 Force two-norm initial, final = 0.638329 1.23373e-10 Force max component initial, final = 0.596359 9.53531e-11 Final line search alpha, max atom move = 1 9.53531e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29293 | 0.29293 | 0.29293 | 0.0 | 78.75 Neigh | 0.029816 | 0.029816 | 0.029816 | 0.0 | 8.02 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 3.56 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.13 Other | | 0.0354 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300479 -389.09889 -389.09889 195.79558 23.615032 104.9463 458.8254 -389.09889 0 1300500 -389.10096 -389.10096 5.1708297 8.096169 3.9721449 3.4441752 -389.10096 0 1300600 -389.10117 -389.10117 0.12634396 0.065758999 1.3632305 -1.0499576 -389.10117 0 1300700 -389.10117 -389.10117 0.18019592 -0.97340013 2.1579572 -0.64396931 -389.10117 0 1300800 -389.10117 -389.10117 0.33393119 0.16021866 0.43999724 0.40157767 -389.10117 0 1300900 -389.10117 -389.10117 -0.04767345 -0.16261617 0.15638218 -0.13678637 -389.10117 0 1301000 -389.10117 -389.10117 -0.00011073522 -0.0019488906 -0.0058087666 0.0074254516 -389.10117 0 1301100 -389.10117 -389.10117 -2.1538669e-05 -2.1768957e-05 -1.8213914e-05 -2.4633137e-05 -389.10117 0 1301200 -389.10117 -389.10117 1.3610268e-07 2.8416253e-07 4.7064282e-08 7.7081228e-08 -389.10117 0 1301300 -389.10117 -389.10117 7.6565129e-09 2.6445585e-09 4.3306188e-09 1.5994361e-08 -389.10117 0 1301400 -389.10117 -389.10117 6.4155003e-09 8.3719446e-09 5.2846479e-09 5.5899085e-09 -389.10117 0 1301474 -389.10117 -389.10117 8.8308272e-09 1.168671e-08 3.7140571e-09 1.1091714e-08 -389.10117 0 Loop time of 0.583731 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.098887316 -389.101173279 -389.101173279 Force two-norm initial, final = 0.582285 1.9802e-11 Force max component initial, final = 0.544816 1.38817e-11 Final line search alpha, max atom move = 1 1.38817e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49206 | 0.49206 | 0.49206 | 0.0 | 84.30 Neigh | 0.01215 | 0.01215 | 0.01215 | 0.0 | 2.08 Comm | 0.01917 | 0.01917 | 0.01917 | 0.0 | 3.28 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.14 Other | | 0.05938 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301474 -389.04625 -389.04625 179.68313 43.222283 81.734802 414.09232 -389.04625 0 1301500 -389.04787 -389.04787 13.828093 15.285672 14.967076 11.23153 -389.04787 0 1301600 -389.04804 -389.04804 -1.5259129 -12.996736 -4.6760066 13.095004 -389.04804 0 1301700 -389.04807 -389.04807 -5.8411328 -7.2834552 -9.3348637 -0.90507952 -389.04807 0 1301800 -389.04807 -389.04807 0.69027341 0.5641413 0.86673517 0.63994375 -389.04807 0 1301900 -389.04807 -389.04807 0.030220697 0.026610276 0.047877781 0.016174032 -389.04807 0 1302000 -389.04807 -389.04807 0.0012348868 0.00095183023 0.0014372993 0.001315531 -389.04807 0 1302032 -389.04807 -389.04807 -0.00028667378 -0.00012518565 -0.0003677845 -0.00036705119 -389.04807 0 Loop time of 0.354042 on 1 procs for 558 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046251434 -389.048067884 -389.048067884 Force two-norm initial, final = 0.522654 6.40132e-07 Force max component initial, final = 0.491845 4.37006e-07 Final line search alpha, max atom move = 1 4.37006e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26763 | 0.26763 | 0.26763 | 0.0 | 75.59 Neigh | 0.041946 | 0.041946 | 0.041946 | 0.0 | 11.85 Comm | 0.012929 | 0.012929 | 0.012929 | 0.0 | 3.65 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.12 Other | | 0.03101 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302032 -389.00645 -389.00645 175.34229 92.097623 55.569473 378.35977 -389.00645 0 1302100 -389.00786 -389.00786 1.0155759 5.8536017 2.3415518 -5.1484257 -389.00786 0 1302200 -389.00791 -389.00791 -0.018135793 -0.053415184 -0.015657848 0.014665652 -389.00791 0 1302300 -389.00791 -389.00791 0.0050249071 -0.002807519 0.011383499 0.0064987408 -389.00791 0 1302400 -389.00791 -389.00791 -0.00048663927 -0.00049076858 -0.00049784599 -0.00047130324 -389.00791 0 1302500 -389.00791 -389.00791 2.0391105e-06 2.214015e-06 2.0983407e-06 1.8049757e-06 -389.00791 0 1302600 -389.00791 -389.00791 2.686262e-09 -1.8216832e-09 5.5922902e-09 4.2881792e-09 -389.00791 0 1302663 -389.00791 -389.00791 -1.7182363e-09 2.1481883e-10 -3.6470945e-09 -1.7224334e-09 -389.00791 0 Loop time of 0.378564 on 1 procs for 631 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006451849 -389.007910285 -389.007910285 Force two-norm initial, final = 0.481826 5.09474e-12 Force max component initial, final = 0.449529 4.33499e-12 Final line search alpha, max atom move = 1 4.33499e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31036 | 0.31036 | 0.31036 | 0.0 | 81.98 Neigh | 0.016962 | 0.016962 | 0.016962 | 0.0 | 4.48 Comm | 0.012896 | 0.012896 | 0.012896 | 0.0 | 3.41 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.13 Other | | 0.03778 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302663 -388.97951 -388.97951 126.38427 61.767719 23.044123 294.34097 -388.97951 0 1302700 -388.98025 -388.98025 35.657433 55.746061 31.777059 19.449177 -388.98025 0 1302800 -388.9803 -388.9803 1.8785246 2.1211018 -0.30647178 3.8209437 -388.9803 0 1302900 -388.98031 -388.98031 1.7278107 2.274635 2.8319561 0.076840933 -388.98031 0 1303000 -388.98031 -388.98031 0.47885857 0.44391235 0.12164264 0.87102073 -388.98031 0 1303100 -388.98031 -388.98031 -0.22493973 -0.19721444 -0.23176222 -0.24584253 -388.98031 0 1303200 -388.98031 -388.98031 -0.029171339 -0.029802891 -0.032310699 -0.025400428 -388.98031 0 1303300 -388.98031 -388.98031 0.00070397908 0.00061152036 0.000805846 0.00069457087 -388.98031 0 1303400 -388.98031 -388.98031 -1.271722e-06 -1.2606923e-06 -1.2937314e-06 -1.2607423e-06 -388.98031 0 1303455 -388.98031 -388.98031 -1.0146747e-07 -1.581295e-07 -1.1856269e-07 -2.7710232e-08 -388.98031 0 Loop time of 0.454281 on 1 procs for 792 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.979507122 -388.980307782 -388.980307782 Force two-norm initial, final = 0.367103 3.09549e-10 Force max component initial, final = 0.349807 1.87959e-10 Final line search alpha, max atom move = 1 1.87959e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38035 | 0.38035 | 0.38035 | 0.0 | 83.73 Neigh | 0.012843 | 0.012843 | 0.012843 | 0.0 | 2.83 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 3.33 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.14 Other | | 0.04522 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303455 -388.96412 -388.96412 89.188535 55.128775 7.7148706 204.72196 -388.96412 0 1303500 -388.96444 -388.96444 2.1723616 5.9324218 2.0970042 -1.5123413 -388.96444 0 1303600 -388.96445 -388.96445 -1.3302435 -1.3163026 -0.95562477 -1.7188031 -388.96445 0 1303700 -388.96446 -388.96446 -0.50753392 -0.32704255 -1.1514796 -0.044079561 -388.96446 0 1303800 -388.96446 -388.96446 -0.56874788 -0.37844013 -0.83219753 -0.495606 -388.96446 0 1303900 -388.96446 -388.96446 -0.22882989 -0.26929439 -0.22978943 -0.18740587 -388.96446 0 1304000 -388.96446 -388.96446 -0.008344853 0.0083189438 -0.011901891 -0.021451611 -388.96446 0 1304100 -388.96446 -388.96446 -0.0011451236 -0.0044253399 -0.0035423695 0.0045323387 -388.96446 0 1304200 -388.96446 -388.96446 -1.5176898e-05 -0.0001385669 -3.5727782e-05 0.00012876399 -388.96446 0 1304300 -388.96446 -388.96446 3.477803e-08 -1.7297711e-07 -4.8183175e-07 7.5914295e-07 -388.96446 0 1304361 -388.96446 -388.96446 4.8723508e-09 6.7044721e-09 2.9203382e-09 4.9922422e-09 -388.96446 0 Loop time of 0.519635 on 1 procs for 906 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964119915 -388.964455514 -388.964455514 Force two-norm initial, final = 0.25596 1.10444e-11 Force max component initial, final = 0.243352 7.97045e-12 Final line search alpha, max atom move = 1 7.97045e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43598 | 0.43598 | 0.43598 | 0.0 | 83.90 Neigh | 0.012954 | 0.012954 | 0.012954 | 0.0 | 2.49 Comm | 0.017289 | 0.017289 | 0.017289 | 0.0 | 3.33 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.14 Other | | 0.05253 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304361 -388.96097 -388.96097 44.085842 2.7273243 -0.24321671 129.77342 -388.96097 0 1304400 -388.96106 -388.96106 -0.21371435 -1.6624658 -0.054715824 1.0760386 -388.96106 0 1304500 -388.96107 -388.96107 1.6058074 0.6832934 3.2310846 0.90304418 -388.96107 0 1304600 -388.96107 -388.96107 0.18086975 0.17809361 -0.28052691 0.64504255 -388.96107 0 1304700 -388.96107 -388.96107 0.11033641 0.14378329 0.082257131 0.10496881 -388.96107 0 1304800 -388.96107 -388.96107 0.0085028498 0.018557452 0.010434439 -0.0034833418 -388.96107 0 1304900 -388.96107 -388.96107 3.2593724e-05 2.6503822e-05 2.4671635e-05 4.6605716e-05 -388.96107 0 1305000 -388.96107 -388.96107 8.1894274e-09 -7.0375533e-08 1.312085e-07 -3.626468e-08 -388.96107 0 1305100 -388.96107 -388.96107 8.0018186e-09 1.5406617e-08 8.5853922e-09 1.3446208e-11 -388.96107 0 1305107 -388.96107 -388.96107 -4.6306259e-09 -6.649093e-09 -7.6056282e-10 -6.482222e-09 -388.96107 0 Loop time of 0.420595 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.960968443 -388.96107049 -388.96107049 Force two-norm initial, final = 0.155124 1.32553e-11 Force max component initial, final = 0.154285 7.90578e-12 Final line search alpha, max atom move = 1 7.90578e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35357 | 0.35357 | 0.35357 | 0.0 | 84.07 Neigh | 0.0093665 | 0.0093665 | 0.0093665 | 0.0 | 2.23 Comm | 0.014143 | 0.014143 | 0.014143 | 0.0 | 3.36 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.13 Other | | 0.04284 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305107 -388.96961 -388.96961 1.4476096 -40.217386 -8.3868625 52.947077 -388.96961 0 1305200 -388.96967 -388.96967 1.0594196 0.62678323 0.22742456 2.324051 -388.96967 0 1305300 -388.96967 -388.96967 0.54338433 0.60720355 0.69490134 0.32804811 -388.96967 0 1305400 -388.96967 -388.96967 0.48061001 0.49198169 0.61195907 0.33788928 -388.96967 0 1305500 -388.96967 -388.96967 0.56860895 0.64752594 0.78888236 0.26941856 -388.96967 0 1305600 -388.96967 -388.96967 0.08514647 0.16346737 0.079749862 0.012222176 -388.96967 0 1305700 -388.96967 -388.96967 0.31277203 0.43185959 0.35672562 0.14973088 -388.96967 0 1305800 -388.96967 -388.96967 0.052277491 0.077803077 0.033151374 0.045878022 -388.96967 0 1305900 -388.96967 -388.96967 0.0025302025 -0.0010251777 0.0081044981 0.00051128706 -388.96967 0 1306000 -388.96967 -388.96967 3.7118051e-06 1.3166395e-05 -3.8114014e-06 1.7804218e-06 -388.96967 0 1306100 -388.96967 -388.96967 -1.744229e-08 -1.2542771e-07 8.1834052e-08 -8.7332112e-09 -388.96967 0 1306152 -388.96967 -388.96967 -1.4312764e-07 -3.1066801e-07 3.8403437e-08 -1.5711835e-07 -388.96967 0 Loop time of 0.59066 on 1 procs for 1045 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.969611097 -388.969668621 -388.969668621 Force two-norm initial, final = 0.0841134 4.19182e-10 Force max component initial, final = 0.0629528 3.69408e-10 Final line search alpha, max atom move = 1 3.69408e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5049 | 0.5049 | 0.5049 | 0.0 | 85.48 Neigh | 0.0033238 | 0.0033238 | 0.0033238 | 0.0 | 0.56 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 3.26 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.14 Other | | 0.0622 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1306152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306152 -388.98874 -388.98874 -31.897937 -50.977279 -18.956272 -25.76026 -388.98874 0 1306200 -388.98895 -388.98895 0.035906347 -1.5234395 -0.61277006 2.2439286 -388.98895 0 1306300 -388.98895 -388.98895 0.07288512 0.022673632 0.12929144 0.066690286 -388.98895 0 1306400 -388.98895 -388.98895 0.0001575717 0.00083773508 -0.00092040479 0.00055538481 -388.98895 0 1306500 -388.98895 -388.98895 1.7172813e-05 5.0071324e-05 -2.2831018e-06 3.7302174e-06 -388.98895 0 1306600 -388.98895 -388.98895 1.1162943e-07 3.6956991e-07 -3.1939766e-07 2.8471606e-07 -388.98895 0 1306636 -388.98895 -388.98895 1.5841009e-07 -1.8838908e-08 3.1216559e-07 1.8190358e-07 -388.98895 0 Loop time of 0.269641 on 1 procs for 484 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988741603 -388.988945741 -388.988945741 Force two-norm initial, final = 0.0911594 4.34444e-10 Force max component initial, final = 0.0606112 3.71133e-10 Final line search alpha, max atom move = 1 3.71133e-10 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23078 | 0.23078 | 0.23078 | 0.0 | 85.59 Neigh | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.45 Comm | 0.0089374 | 0.0089374 | 0.0089374 | 0.0 | 3.31 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.14 Other | | 0.02824 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306636 -389.01885 -389.01885 -71.267156 -77.290308 -35.832438 -100.67872 -389.01885 0 1306700 -389.01937 -389.01937 3.453665 0.060991775 10.647689 -0.34768633 -389.01937 0 1306800 -389.01938 -389.01938 2.7265848 -0.76797797 2.5931449 6.3545874 -389.01938 0 1306900 -389.01938 -389.01938 0.64921246 -0.46823326 0.77819911 1.6376715 -389.01938 0 1307000 -389.01938 -389.01938 0.80498732 -0.024526855 2.06567 0.37381883 -389.01938 0 1307100 -389.01938 -389.01938 0.00052096995 9.5702627e-05 0.0039863637 -0.0025191565 -389.01938 0 1307200 -389.01938 -389.01938 -0.0014081824 -0.0028918451 -0.0009112274 -0.0004214746 -389.01938 0 1307300 -389.01938 -389.01938 0.00019427762 0.00017183578 0.00020987727 0.00020111981 -389.01938 0 1307400 -389.01938 -389.01938 -3.5192565e-06 -2.1539806e-06 -5.766276e-06 -2.6375129e-06 -389.01938 0 1307464 -389.01938 -389.01938 7.2736588e-10 3.1852392e-09 -4.9040453e-09 3.9009038e-09 -389.01938 0 Loop time of 0.466186 on 1 procs for 828 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018852864 -389.019380553 -389.019380553 Force two-norm initial, final = 0.178333 4.26487e-11 Force max component initial, final = 0.119699 1.25864e-11 Final line search alpha, max atom move = 1 1.25864e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39258 | 0.39258 | 0.39258 | 0.0 | 84.21 Neigh | 0.010731 | 0.010731 | 0.010731 | 0.0 | 2.30 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 3.27 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.14 Other | | 0.04686 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307464 -389.0606 -389.0606 -78.902191 -39.907391 -53.878359 -142.92082 -389.0606 0 1307500 -389.06137 -389.06137 0.79948959 1.1960121 -1.90296 3.1054167 -389.06137 0 1307600 -389.06139 -389.06139 -0.084973018 -0.0051170934 -0.1882866 -0.061515365 -389.06139 0 1307700 -389.06139 -389.06139 -0.055043491 -0.23991097 0.14511867 -0.070338177 -389.06139 0 1307800 -389.06139 -389.06139 -0.02317403 0.015167111 -0.061176207 -0.023512994 -389.06139 0 1307900 -389.06139 -389.06139 -0.00014314978 -0.00030911142 -0.0020135054 0.0018931675 -389.06139 0 1308000 -389.06139 -389.06139 -5.3873993e-07 -1.0840982e-06 -6.8106319e-08 -4.6401525e-07 -389.06139 0 1308055 -389.06139 -389.06139 -5.5901787e-08 -4.5657434e-08 -3.641018e-08 -8.5637746e-08 -389.06139 0 Loop time of 0.359596 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06060129 -389.061385848 -389.061385848 Force two-norm initial, final = 0.213138 1.24538e-10 Force max component initial, final = 0.1699 1.018e-10 Final line search alpha, max atom move = 1 1.018e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30198 | 0.30198 | 0.30198 | 0.0 | 83.98 Neigh | 0.011348 | 0.011348 | 0.011348 | 0.0 | 3.16 Comm | 0.011353 | 0.011353 | 0.011353 | 0.0 | 3.16 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.13 Other | | 0.03435 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 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 : 1308055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308055 -389.11195 -389.11195 -118.94148 -58.172983 -73.419687 -225.23177 -389.11195 0 1308100 -389.11321 -389.11321 -1.7347334 -2.7758169 -9.3308757 6.9024924 -389.11321 0 1308200 -389.11324 -389.11324 0.8765291 1.1305759 0.58065414 0.91835725 -389.11324 0 1308300 -389.11324 -389.11324 0.0041339916 -0.017774102 0.015830262 0.014345815 -389.11324 0 1308320 -389.11324 -389.11324 0.0037369603 0.0056939942 -0.003665841 0.0091827277 -389.11324 0 Loop time of 0.192613 on 1 procs for 265 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.111947835 -389.113238922 -389.113238922 Force two-norm initial, final = 0.315001 2.36407e-05 Force max component initial, final = 0.26771 1.09144e-05 Final line search alpha, max atom move = 1 1.09144e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14969 | 0.14969 | 0.14969 | 0.0 | 77.71 Neigh | 0.015644 | 0.015644 | 0.015644 | 0.0 | 8.12 Comm | 0.0070934 | 0.0070934 | 0.0070934 | 0.0 | 3.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.13 Other | | 0.01989 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 44 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308320 -389.17009 -389.17009 -172.85829 -79.078386 -76.958095 -362.53838 -389.17009 0 1308400 -389.1722 -389.1722 -8.6539012 1.4289689 12.552463 -39.943136 -389.1722 0 1308500 -389.17223 -389.17223 0.50068752 1.0549534 0.97610276 -0.52899362 -389.17223 0 1308600 -389.17223 -389.17223 0.39355426 0.51859711 0.73995688 -0.077891219 -389.17223 0 1308700 -389.17223 -389.17223 -0.067392768 -0.012243367 -0.017079332 -0.17285561 -389.17223 0 1308800 -389.17223 -389.17223 -0.00067067846 0.0030061951 0.00049305253 -0.005511283 -389.17223 0 1308900 -389.17223 -389.17223 -1.1131907e-05 3.1766424e-06 -8.1677892e-05 4.5105529e-05 -389.17223 0 1309000 -389.17223 -389.17223 -1.7386441e-05 -1.2537168e-05 -7.1438661e-06 -3.2478289e-05 -389.17223 0 1309100 -389.17223 -389.17223 4.0884295e-09 2.2594892e-09 2.0140834e-08 -1.0135034e-08 -389.17223 0 1309157 -389.17223 -389.17223 -8.1237613e-09 3.973531e-09 2.6619109e-08 -5.4963924e-08 -389.17223 0 Loop time of 0.559302 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.170086045 -389.172226169 -389.172226169 Force two-norm initial, final = 0.473087 7.3807e-11 Force max component initial, final = 0.430822 6.53203e-11 Final line search alpha, max atom move = 1 6.53203e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44858 | 0.44858 | 0.44858 | 0.0 | 80.20 Neigh | 0.031761 | 0.031761 | 0.031761 | 0.0 | 5.68 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 3.55 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.14 Other | | 0.05818 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 89 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309157 -389.2309 -389.2309 -187.01783 -80.775008 -62.024551 -418.25394 -389.2309 0 1309200 -389.23336 -389.23336 9.9772879 10.01204 9.7393952 10.180428 -389.23336 0 1309300 -389.23345 -389.23345 -0.22723233 -0.06909133 0.79847972 -1.4110854 -389.23345 0 1309400 -389.23345 -389.23345 -0.1219588 -0.4551172 -1.6259995e-05 0.089257057 -389.23345 0 1309500 -389.23345 -389.23345 -0.027256625 -0.081943216 0.043060875 -0.042887532 -389.23345 0 1309600 -389.23345 -389.23345 0.014214563 0.019802017 -0.040277717 0.063119388 -389.23345 0 1309700 -389.23345 -389.23345 0.0018275874 -0.0031705647 0.0026465956 0.0060067313 -389.23345 0 1309800 -389.23345 -389.23345 3.0910604e-05 2.1760084e-05 5.1237278e-05 1.9734449e-05 -389.23345 0 1309900 -389.23345 -389.23345 7.0029925e-09 1.0422041e-06 -9.5531693e-07 -6.5878184e-08 -389.23345 0 1310000 -389.23345 -389.23345 2.2535647e-08 2.6848036e-08 2.0800246e-08 1.9958659e-08 -389.23345 0 1310042 -389.23345 -389.23345 -1.8069844e-09 -4.9395271e-09 -2.2593332e-09 1.7779073e-09 -389.23345 0 Loop time of 0.582974 on 1 procs for 885 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230897733 -389.233452535 -389.233452535 Force two-norm initial, final = 0.534351 7.24883e-12 Force max component initial, final = 0.496882 5.86597e-12 Final line search alpha, max atom move = 1 5.86597e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.475 | 0.475 | 0.475 | 0.0 | 81.48 Neigh | 0.02421 | 0.02421 | 0.02421 | 0.0 | 4.15 Comm | 0.020609 | 0.020609 | 0.020609 | 0.0 | 3.54 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.14 Other | | 0.06219 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 72 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310042 -389.28721 -389.28721 -191.30881 -99.623745 -34.948348 -439.35434 -389.28721 0 1310100 -389.28979 -389.28979 -32.717757 -44.522038 -22.222957 -31.408275 -389.28979 0 1310200 -389.28988 -389.28988 2.8124237 3.2308583 -0.66500664 5.8714195 -389.28988 0 1310300 -389.28988 -389.28988 1.1130153 -0.68769633 2.124609 1.9021333 -389.28988 0 1310400 -389.28988 -389.28988 -1.7363192 -1.6283214 -1.7590031 -1.8216331 -389.28988 0 1310500 -389.28988 -389.28988 0.086150902 0.094952713 0.068201675 0.095298317 -389.28988 0 1310600 -389.28988 -389.28988 3.0685622e-05 4.5097485e-05 -1.6153612e-05 6.3112994e-05 -389.28988 0 1310700 -389.28988 -389.28988 2.7184899e-05 1.3608039e-05 3.4785599e-05 3.316106e-05 -389.28988 0 1310800 -389.28988 -389.28988 9.3738208e-07 9.4657082e-07 8.2014528e-07 1.0454302e-06 -389.28988 0 1310900 -389.28988 -389.28988 -3.9605807e-09 -2.1107783e-09 -4.1280991e-09 -5.6428646e-09 -389.28988 0 1310967 -389.28988 -389.28988 -3.5430005e-10 3.9130351e-09 -4.6142267e-09 -3.6170853e-10 -389.28988 0 Loop time of 0.615236 on 1 procs for 925 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287208549 -389.289882292 -389.289882292 Force two-norm initial, final = 0.558246 7.24675e-12 Force max component initial, final = 0.521786 5.47756e-12 Final line search alpha, max atom move = 1 5.47756e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50573 | 0.50573 | 0.50573 | 0.0 | 82.20 Neigh | 0.026575 | 0.026575 | 0.026575 | 0.0 | 4.32 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 3.28 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.13 Other | | 0.06177 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310967 -389.33235 -389.33235 -178.44856 -96.90402 -7.2239029 -431.21776 -389.33235 0 1311000 -389.3346 -389.3346 7.7520553 36.021744 7.6993219 -20.464899 -389.3346 0 1311100 -389.33483 -389.33483 0.50533201 0.1370761 1.1229742 0.25594571 -389.33483 0 1311200 -389.33483 -389.33483 -0.57542658 -0.64871526 -0.58590311 -0.49166136 -389.33483 0 1311300 -389.33483 -389.33483 0.011428426 0.046018708 0.017742782 -0.029476213 -389.33483 0 1311349 -389.33483 -389.33483 -0.0018046154 -0.0021944127 -0.0018465778 -0.0013728556 -389.33483 0 Loop time of 0.233542 on 1 procs for 382 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332346119 -389.334832981 -389.334832981 Force two-norm initial, final = 0.542662 4.27128e-06 Force max component initial, final = 0.511958 2.60424e-06 Final line search alpha, max atom move = 1 2.60424e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17873 | 0.17873 | 0.17873 | 0.0 | 76.53 Neigh | 0.023948 | 0.023948 | 0.023948 | 0.0 | 10.25 Comm | 0.0087457 | 0.0087457 | 0.0087457 | 0.0 | 3.74 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.13 Other | | 0.02176 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311349 -389.3611 -389.3611 -157.66899 -100.26429 11.908722 -384.65142 -389.3611 0 1311400 -389.36273 -389.36273 16.776246 0.49386336 26.752097 23.082777 -389.36273 0 1311500 -389.36282 -389.36282 1.187498 2.1119751 0.45381546 0.99670328 -389.36282 0 1311600 -389.36282 -389.36282 -0.19387073 -0.35438056 0.5914155 -0.81864711 -389.36282 0 1311700 -389.36282 -389.36282 -0.28745612 -0.3492841 -0.11764712 -0.39543714 -389.36282 0 1311800 -389.36282 -389.36282 0.18432725 0.35959714 0.11907819 0.074306434 -389.36282 0 1311900 -389.36282 -389.36282 0.018676809 0.011376196 0.016663089 0.027991142 -389.36282 0 1311901 -389.36282 -389.36282 -0.033263722 -0.049159778 -0.036277517 -0.01435387 -389.36282 0 Loop time of 0.329059 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361101816 -389.362816633 -389.362816633 Force two-norm initial, final = 0.484651 8.79502e-05 Force max component initial, final = 0.456524 5.83253e-05 Final line search alpha, max atom move = 1 5.83253e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26237 | 0.26237 | 0.26237 | 0.0 | 79.73 Neigh | 0.02151 | 0.02151 | 0.02151 | 0.0 | 6.54 Comm | 0.011964 | 0.011964 | 0.011964 | 0.0 | 3.64 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.14 Other | | 0.03266 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311901 -389.36369 -389.36369 -37.068491 -47.899364 26.289474 -89.595583 -389.36369 0 1312000 -389.36374 -389.36374 -0.12641418 -0.11207838 -0.20162364 -0.065540504 -389.36374 0 1312100 -389.36374 -389.36374 -0.18090726 -0.096726661 -0.1561606 -0.28983453 -389.36374 0 1312200 -389.36374 -389.36374 -0.0025574832 -0.026506136 0.021917115 -0.0030834285 -389.36374 0 1312300 -389.36374 -389.36374 -0.00021190459 -0.00017735411 0.00024612866 -0.00070448832 -389.36374 0 1312400 -389.36374 -389.36374 -2.681866e-06 -9.1520703e-06 8.0907127e-07 2.9740086e-07 -389.36374 0 1312500 -389.36374 -389.36374 2.0456182e-08 -5.4991973e-07 3.3060316e-07 2.8068511e-07 -389.36374 0 1312570 -389.36374 -389.36374 2.4980433e-08 -5.2870476e-09 4.4376662e-08 3.5851684e-08 -389.36374 0 Loop time of 0.368215 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363689343 -389.363738596 -389.363738596 Force two-norm initial, final = 0.125049 7.29655e-11 Force max component initial, final = 0.106307 5.26466e-11 Final line search alpha, max atom move = 1 5.26466e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31012 | 0.31012 | 0.31012 | 0.0 | 84.22 Neigh | 0.0074384 | 0.0074384 | 0.0074384 | 0.0 | 2.02 Comm | 0.012355 | 0.012355 | 0.012355 | 0.0 | 3.36 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.14 Other | | 0.03771 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1312570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312570 -389.32933 -389.32933 126.85148 40.142312 66.602999 273.80913 -389.32933 0 1312600 -389.33077 -389.33077 -5.3217546 -7.0360321 -4.045832 -4.8833998 -389.33077 0 1312700 -389.33083 -389.33083 -0.058910485 -0.090315295 -0.44540075 0.35898458 -389.33083 0 1312800 -389.33083 -389.33083 0.026046247 0.016342082 0.072824777 -0.011028119 -389.33083 0 1312848 -389.33083 -389.33083 4.3339443e-05 -9.3950402e-05 0.00010262704 0.00012134169 -389.33083 0 Loop time of 0.158592 on 1 procs for 278 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329331011 -389.330826881 -389.330826881 Force two-norm initial, final = 0.365534 8.52786e-07 Force max component initial, final = 0.324861 2.37008e-07 Final line search alpha, max atom move = 1 2.37008e-07 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12835 | 0.12835 | 0.12835 | 0.0 | 80.93 Neigh | 0.0091326 | 0.0091326 | 0.0091326 | 0.0 | 5.76 Comm | 0.0055065 | 0.0055065 | 0.0055065 | 0.0 | 3.47 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.14 Other | | 0.01535 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 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 : 1312848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312848 -389.2645 -389.2645 233.00379 125.48151 92.381976 481.14787 -389.2645 0 1312900 -389.26818 -389.26818 -69.886821 -73.562713 -77.46028 -58.63747 -389.26818 0 1313000 -389.26827 -389.26827 2.6180841 4.6447462 1.3611476 1.8483585 -389.26827 0 1313100 -389.26827 -389.26827 2.0894095 1.1829542 3.1210449 1.9642294 -389.26827 0 1313200 -389.26827 -389.26827 0.13988434 -0.63924305 -0.093132154 1.1520282 -389.26827 0 1313300 -389.26828 -389.26828 -0.097394967 -0.10803167 -0.11122803 -0.072925209 -389.26828 0 1313400 -389.26828 -389.26828 -0.0054529382 -0.010922953 -0.0010324406 -0.0044034211 -389.26828 0 1313500 -389.26828 -389.26828 -0.0098427639 -0.013459277 0.034973351 -0.051042366 -389.26828 0 1313600 -389.26828 -389.26828 -0.0017326905 0.00093336947 0.00057067209 -0.0067021131 -389.26828 0 1313675 -389.26828 -389.26828 -1.0181387e-06 -6.3822022e-06 4.7628674e-06 -1.4350813e-06 -389.26828 0 Loop time of 0.495435 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264502632 -389.268275144 -389.268275144 Force two-norm initial, final = 0.641806 2.54471e-08 Force max component initial, final = 0.570963 7.57707e-09 Final line search alpha, max atom move = 1 7.57707e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40494 | 0.40494 | 0.40494 | 0.0 | 81.73 Neigh | 0.021464 | 0.021464 | 0.021464 | 0.0 | 4.33 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 3.49 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.14 Other | | 0.05095 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313675 -389.17629 -389.17629 296.11834 175.75232 92.959106 619.6436 -389.17629 0 1313700 -389.18159 -389.18159 4.5251629 7.4983104 -18.705967 24.783146 -389.18159 0 1313800 -389.18193 -389.18193 0.8501173 6.3681539 -2.935845 -0.88195696 -389.18193 0 1313900 -389.18195 -389.18195 0.82988949 2.4544411 0.10874419 -0.073516808 -389.18195 0 1314000 -389.18195 -389.18195 0.64566931 1.6924213 0.068577758 0.17600891 -389.18195 0 1314100 -389.18196 -389.18196 -0.11272401 0.15280481 -0.33587214 -0.1551047 -389.18196 0 1314200 -389.18196 -389.18196 -0.12458536 -0.068199096 -0.13255821 -0.17299878 -389.18196 0 1314300 -389.18196 -389.18196 -0.0031825585 -0.0041837925 -0.0036178319 -0.0017460512 -389.18196 0 1314400 -389.18196 -389.18196 -3.9179478e-05 -0.0017564442 -0.0014624813 0.003101387 -389.18196 0 1314500 -389.18196 -389.18196 -3.8697774e-07 -2.3179968e-06 -5.3418064e-06 6.4988699e-06 -389.18196 0 1314600 -389.18196 -389.18196 -6.1498458e-08 7.7393683e-09 -1.9241721e-07 1.8246613e-10 -389.18196 0 1314700 -389.18196 -389.18196 2.3238799e-09 2.574292e-09 -8.8116877e-10 5.2785166e-09 -389.18196 0 1314800 -389.18196 -389.18196 -9.1183057e-10 1.703752e-09 -9.0917648e-09 4.6525211e-09 -389.18196 0 1314822 -389.18196 -389.18196 2.2936817e-09 3.119375e-09 -2.6887796e-09 6.4504497e-09 -389.18196 0 Loop time of 0.663127 on 1 procs for 1147 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.176291274 -389.181955246 -389.181955246 Force two-norm initial, final = 0.82083 1.03454e-11 Force max component initial, final = 0.735538 7.65617e-12 Final line search alpha, max atom move = 1 7.65617e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54002 | 0.54002 | 0.54002 | 0.0 | 81.44 Neigh | 0.031793 | 0.031793 | 0.031793 | 0.0 | 4.79 Comm | 0.023099 | 0.023099 | 0.023099 | 0.0 | 3.48 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.14 Other | | 0.06709 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 98 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314822 -389.07368 -389.07368 325.61036 169.31475 94.954297 712.56202 -389.07368 0 1314900 -389.08063 -389.08063 6.8990805 26.760292 -3.898988 -2.1640623 -389.08063 0 1315000 -389.08072 -389.08072 0.90323043 1.3272466 0.66683329 0.71561146 -389.08072 0 1315100 -389.08072 -389.08072 0.56309692 1.4358297 -0.33685154 0.59031264 -389.08072 0 1315200 -389.08072 -389.08072 -1.5072401 -2.1286652 -0.52539187 -1.8676633 -389.08072 0 1315300 -389.08072 -389.08072 -0.010136064 -0.019354795 0.0056011189 -0.016654517 -389.08072 0 1315400 -389.08072 -389.08072 -0.031204752 -0.017055671 -0.041331974 -0.035226612 -389.08072 0 1315500 -389.08072 -389.08072 -0.0029664694 -0.010095439 -0.00020924447 0.0014052753 -389.08072 0 1315510 -389.08072 -389.08072 -0.00244887 -0.0055299732 0.0020578654 -0.0038745023 -389.08072 0 Loop time of 0.406523 on 1 procs for 688 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07367612 -389.080719972 -389.080719972 Force two-norm initial, final = 0.927243 8.92048e-06 Force max component initial, final = 0.846176 6.57111e-06 Final line search alpha, max atom move = 1 6.57111e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31956 | 0.31956 | 0.31956 | 0.0 | 78.61 Neigh | 0.032491 | 0.032491 | 0.032491 | 0.0 | 7.99 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 3.61 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.13 Other | | 0.0392 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 108 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315510 -388.96656 -388.96656 365.41611 200.48881 113.62981 782.12971 -388.96656 0 1315600 -388.97473 -388.97473 18.972555 28.048592 6.0247833 22.844289 -388.97473 0 1315700 -388.97474 -388.97474 1.0713429 0.40202793 1.0388786 1.7731222 -388.97474 0 1315800 -388.97475 -388.97475 1.1700289 0.060155674 0.76588747 2.6840435 -388.97475 0 1315900 -388.97475 -388.97475 -0.10956079 -0.049152471 -0.24810183 -0.03142807 -388.97475 0 1316000 -388.97475 -388.97475 -0.11388126 -0.10404113 -0.34952561 0.11192297 -388.97475 0 1316100 -388.97475 -388.97475 -0.063004593 0.019545847 -0.077425304 -0.13113432 -388.97475 0 1316200 -388.97475 -388.97475 -0.031599525 -0.027332987 -0.024964719 -0.04250087 -388.97475 0 1316297 -388.97475 -388.97475 -0.00086579626 -0.00057860651 -0.0062854383 0.0042666561 -388.97475 0 Loop time of 0.460819 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966564327 -388.974748475 -388.974748475 Force two-norm initial, final = 1.01795 9.13469e-06 Force max component initial, final = 0.929243 7.47203e-06 Final line search alpha, max atom move = 1 7.47203e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36823 | 0.36823 | 0.36823 | 0.0 | 79.91 Neigh | 0.029095 | 0.029095 | 0.029095 | 0.0 | 6.31 Comm | 0.016682 | 0.016682 | 0.016682 | 0.0 | 3.62 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.13 Other | | 0.04611 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316297 -388.86484 -388.86484 399.66421 257.91011 126.0427 815.03981 -388.86484 0 1316300 -388.86697 -388.86697 1017.4483 907.88552 855.6376 1288.8219 -388.86697 0 1316400 -388.87367 -388.87367 -1.8087869 -1.2871961 -2.9428959 -1.1962685 -388.87367 0 1316500 -388.87368 -388.87368 -2.1396724 -5.1087117 -0.39413511 -0.91617036 -388.87368 0 1316600 -388.87368 -388.87368 -1.1842416 -0.60634057 -1.7875042 -1.1588801 -388.87368 0 1316700 -388.87368 -388.87368 -0.032383688 -0.083742095 -0.019122953 0.0057139854 -388.87368 0 1316800 -388.87368 -388.87368 -0.0001121996 0.006033338 0.011424465 -0.017794402 -388.87368 0 1316900 -388.87368 -388.87368 2.0397303e-08 -1.700296e-07 -2.4464565e-08 2.5568607e-07 -388.87368 0 1317000 -388.87368 -388.87368 1.7677145e-09 6.0559694e-09 4.1114663e-09 -4.8642923e-09 -388.87368 0 1317001 -388.87368 -388.87368 -2.4285389e-08 -8.0978917e-09 -1.9371481e-07 1.2895653e-07 -388.87368 0 Loop time of 0.399043 on 1 procs for 704 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.864844194 -388.873684136 -388.873684136 Force two-norm initial, final = 1.07314 2.80201e-10 Force max component initial, final = 0.968919 2.30456e-10 Final line search alpha, max atom move = 1 2.30456e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32499 | 0.32499 | 0.32499 | 0.0 | 81.44 Neigh | 0.018803 | 0.018803 | 0.018803 | 0.0 | 4.71 Comm | 0.013956 | 0.013956 | 0.013956 | 0.0 | 3.50 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.14 Other | | 0.04064 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317001 -388.7751 -388.7751 394.19286 277.21969 120.87254 784.48636 -388.7751 0 1317100 -388.78362 -388.78362 -16.226001 -20.434 -12.814539 -15.429465 -388.78362 0 1317200 -388.78363 -388.78363 0.15432642 1.4775671 0.80832352 -1.8229113 -388.78363 0 1317300 -388.78363 -388.78363 0.12087035 0.64075187 -0.090054476 -0.18808635 -388.78363 0 1317400 -388.78363 -388.78363 0.0069865103 0.023644268 0.032033984 -0.034718721 -388.78363 0 1317500 -388.78363 -388.78363 0.0003225357 0.0038385911 -0.00042742185 -0.0024435622 -388.78363 0 1317600 -388.78363 -388.78363 0.0076968712 0.0099196926 0.0079408482 0.0052300728 -388.78363 0 1317700 -388.78363 -388.78363 1.1132297e-05 -7.3779529e-05 0.00012962419 -2.2447768e-05 -388.78363 0 1317800 -388.78363 -388.78363 7.973726e-08 1.2444587e-07 6.4255021e-08 5.0510887e-08 -388.78363 0 1317900 -388.78363 -388.78363 2.1922408e-09 4.0621896e-09 -2.7547184e-10 2.7900048e-09 -388.78363 0 1318000 -388.78363 -388.78363 -1.6399109e-09 -2.1079756e-10 -2.3693073e-09 -2.339628e-09 -388.78363 0 1318043 -388.78363 -388.78363 -1.0577521e-10 4.0363135e-13 1.5366202e-09 -1.8543494e-09 -388.78363 0 Loop time of 0.588446 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.775095762 -388.783628935 -388.783628935 Force two-norm initial, final = 1.04064 3.76445e-12 Force max component initial, final = 0.933239 2.2059e-12 Final line search alpha, max atom move = 1 2.2059e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48103 | 0.48103 | 0.48103 | 0.0 | 81.75 Neigh | 0.024584 | 0.024584 | 0.024584 | 0.0 | 4.18 Comm | 0.021009 | 0.021009 | 0.021009 | 0.0 | 3.57 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.14 Other | | 0.06081 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318043 -388.82368 -388.82368 -200.99828 -46.245126 -165.70593 -391.04378 -388.82368 0 1318100 -388.82582 -388.82582 -63.091892 -62.583348 -77.949997 -48.742331 -388.82582 0 1318200 -388.82591 -388.82591 5.0920193 4.0133671 1.6096195 9.6530712 -388.82591 0 1318300 -388.82592 -388.82592 2.3263143 3.1018915 5.5474926 -1.6704411 -388.82592 0 1318400 -388.82592 -388.82592 -2.246571 -4.0593486 3.8592774 -6.5396418 -388.82592 0 1318500 -388.82592 -388.82592 -0.10927274 -0.20535345 -0.028712533 -0.093752222 -388.82592 0 1318600 -388.82592 -388.82592 -0.013377112 -0.028557494 0.048659246 -0.060233088 -388.82592 0 1318604 -388.82592 -388.82592 -0.055888815 -0.095268914 -0.075104768 0.0027072372 -388.82592 0 Loop time of 0.343652 on 1 procs for 561 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 = -388.82367802 -388.825922601 -388.825922601 Force two-norm initial, final = 0.524812 0.000146392 Force max component initial, final = 0.465533 0.000113357 Final line search alpha, max atom move = 1 0.000113357 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27053 | 0.27053 | 0.27053 | 0.0 | 78.72 Neigh | 0.026466 | 0.026466 | 0.026466 | 0.0 | 7.70 Comm | 0.012536 | 0.012536 | 0.012536 | 0.0 | 3.65 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.13 Other | | 0.03357 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318604 -388.74194 -388.74194 361.74528 257.40097 112.51539 715.31947 -388.74194 0 1318700 -388.74899 -388.74899 9.5073715 -1.9891843 -1.9748456 32.486144 -388.74899 0 1318800 -388.74909 -388.74909 1.3424823 0.75186154 2.7113899 0.56419553 -388.74909 0 1318900 -388.74909 -388.74909 1.4120686 0.77172585 2.7462783 0.71820171 -388.74909 0 1319000 -388.74909 -388.74909 -0.01091873 0.19759558 0.043882718 -0.27423449 -388.74909 0 1319100 -388.74909 -388.74909 -0.0099884029 0.014415243 -0.036125867 -0.0082545845 -388.74909 0 1319200 -388.74909 -388.74909 -0.015975354 -0.041812842 -0.018294331 0.012181111 -388.74909 0 1319300 -388.74909 -388.74909 -0.016246019 -0.016372125 -0.015462561 -0.016903372 -388.74909 0 1319363 -388.74909 -388.74909 -0.0011454601 -0.0011526488 -0.0011247419 -0.0011589895 -388.74909 0 Loop time of 0.45497 on 1 procs for 759 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.741937647 -388.749093096 -388.749093096 Force two-norm initial, final = 0.948552 3.4032e-06 Force max component initial, final = 0.851243 1.37917e-06 Final line search alpha, max atom move = 1 1.37917e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35492 | 0.35492 | 0.35492 | 0.0 | 78.01 Neigh | 0.03905 | 0.03905 | 0.03905 | 0.0 | 8.58 Comm | 0.016502 | 0.016502 | 0.016502 | 0.0 | 3.63 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.14 Other | | 0.04377 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319363 -388.683 -388.683 302.29832 228.39846 79.122135 599.37437 -388.683 0 1319400 -388.68825 -388.68825 25.963883 142.41324 -32.604897 -31.916692 -388.68825 0 1319500 -388.68858 -388.68858 -1.4984925 -3.1968951 -0.5356324 -0.76295003 -388.68858 0 1319600 -388.68858 -388.68858 -2.5107514 -4.8930729 -2.0713127 -0.56786855 -388.68858 0 1319700 -388.68859 -388.68859 -1.3807664 -0.78820275 -0.28883883 -3.0652577 -388.68859 0 1319800 -388.68859 -388.68859 0.00099279562 -0.0063337778 0.0037922383 0.0055199263 -388.68859 0 1319900 -388.68859 -388.68859 2.1068597e-05 0.00014466897 0.00010552167 -0.00018698485 -388.68859 0 1319905 -388.68859 -388.68859 0.00078015402 -0.0016566891 -0.00028008508 0.0042772362 -388.68859 0 Loop time of 0.338853 on 1 procs for 542 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.683002991 -388.688588109 -388.688588109 Force two-norm initial, final = 0.797191 5.51328e-06 Force max component initial, final = 0.713761 5.09319e-06 Final line search alpha, max atom move = 1 5.09319e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26822 | 0.26822 | 0.26822 | 0.0 | 79.15 Neigh | 0.023787 | 0.023787 | 0.023787 | 0.0 | 7.02 Comm | 0.012073 | 0.012073 | 0.012073 | 0.0 | 3.56 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.13 Other | | 0.03422 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319905 -388.64041 -388.64041 248.09794 247.50022 42.225181 454.56841 -388.64041 0 1320000 -388.64432 -388.64432 -1.4179426 -4.3133776 5.6827024 -5.6231526 -388.64432 0 1320100 -388.64433 -388.64433 5.0897559 2.7686048 6.5103653 5.9902976 -388.64433 0 1320200 -388.64433 -388.64433 0.065777983 -0.026081505 0.051662482 0.17175297 -388.64433 0 1320300 -388.64433 -388.64433 -0.00084840553 0.0031637236 0.0010753088 -0.006784249 -388.64433 0 1320400 -388.64433 -388.64433 0.00010165263 0.00013289674 0.00014507261 2.6988538e-05 -388.64433 0 1320500 -388.64433 -388.64433 -0.00023206699 -0.00028338324 -0.00034770376 -6.5113958e-05 -388.64433 0 1320600 -388.64433 -388.64433 5.5631179e-08 -1.7167684e-07 1.4176267e-07 1.9680771e-07 -388.64433 0 1320700 -388.64433 -388.64433 1.5440211e-08 -5.3136275e-08 9.7819934e-08 1.6369734e-09 -388.64433 0 1320722 -388.64433 -388.64433 -8.9896179e-09 1.6042217e-10 -5.2010089e-09 -2.1928267e-08 -388.64433 0 Loop time of 0.504212 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.640406358 -388.644333225 -388.644333225 Force two-norm initial, final = 0.639752 3.16817e-11 Force max component initial, final = 0.541657 2.61287e-11 Final line search alpha, max atom move = 1 2.61287e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40762 | 0.40762 | 0.40762 | 0.0 | 80.84 Neigh | 0.024906 | 0.024906 | 0.024906 | 0.0 | 4.94 Comm | 0.018009 | 0.018009 | 0.018009 | 0.0 | 3.57 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.14 Other | | 0.05282 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320722 -388.61446 -388.61446 200.47045 237.0987 19.344067 344.96858 -388.61446 0 1320800 -388.6172 -388.6172 -3.5947697 18.04299 0.45246482 -29.279764 -388.6172 0 1320900 -388.61723 -388.61723 -0.04823667 -0.36457184 0.25781848 -0.03795665 -388.61723 0 1321000 -388.61723 -388.61723 -0.001343271 -0.0053070682 -0.0053294257 0.006606681 -388.61723 0 1321100 -388.61723 -388.61723 -0.0013338841 -0.0009278115 -0.0011585659 -0.0019152749 -388.61723 0 1321200 -388.61723 -388.61723 6.4060372e-08 3.2513986e-07 1.1399119e-07 -2.4694994e-07 -388.61723 0 1321300 -388.61723 -388.61723 -5.9713342e-09 5.1307048e-09 -5.7941724e-09 -1.7250535e-08 -388.61723 0 1321398 -388.61723 -388.61723 2.0243396e-09 7.9354035e-09 1.292123e-08 -1.4783615e-08 -388.61723 0 Loop time of 0.406503 on 1 procs for 676 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614459727 -388.617227528 -388.617227528 Force two-norm initial, final = 0.513397 2.57489e-11 Force max component initial, final = 0.411293 1.76248e-11 Final line search alpha, max atom move = 1 1.76248e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33705 | 0.33705 | 0.33705 | 0.0 | 82.92 Neigh | 0.010427 | 0.010427 | 0.010427 | 0.0 | 2.57 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 3.45 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.15 Other | | 0.04431 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14538 ave 14538 max 14538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14538 Ave neighs/atom = 125.328 Neighbor list builds = 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 : 1321398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321398 -388.60318 -388.60318 119.10003 155.21097 1.3590789 200.73004 -388.60318 0 1321400 -388.60323 -388.60323 -3.1334762 -7.5757543 16.470191 -18.294865 -388.60323 0 1321500 -388.60437 -388.60437 -1.5843469 -1.8369691 -0.88127833 -2.0347934 -388.60437 0 1321600 -388.60437 -388.60437 -0.24995969 -0.24217236 -0.30379949 -0.20390721 -388.60437 0 1321700 -388.60437 -388.60437 -0.025879026 -0.06573521 0.032805822 -0.044707688 -388.60437 0 1321800 -388.60437 -388.60437 -0.00068717085 -0.00083754561 -0.00073573275 -0.00048823421 -388.60437 0 1321900 -388.60437 -388.60437 -7.6942783e-05 -7.7583722e-05 -7.9011854e-05 -7.4232774e-05 -388.60437 0 1322000 -388.60437 -388.60437 -6.4269487e-07 -7.4518546e-07 -1.137141e-06 -4.5758129e-08 -388.60437 0 1322100 -388.60437 -388.60437 8.3823892e-10 1.2747139e-09 2.7828113e-10 9.6172174e-10 -388.60437 0 1322110 -388.60437 -388.60437 2.0826519e-09 -2.3111631e-09 -1.2908077e-09 9.8499265e-09 -388.60437 0 Loop time of 0.432932 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.603184657 -388.604369501 -388.604369501 Force two-norm initial, final = 0.308971 1.32168e-11 Force max component initial, final = 0.239454 1.17489e-11 Final line search alpha, max atom move = 1 1.17489e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35585 | 0.35585 | 0.35585 | 0.0 | 82.20 Neigh | 0.015984 | 0.015984 | 0.015984 | 0.0 | 3.69 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 3.47 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.14 Other | | 0.04532 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14538 ave 14538 max 14538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14538 Ave neighs/atom = 125.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322110 -388.60185 -388.60185 49.474199 61.075178 -3.8568053 91.204226 -388.60185 0 1322200 -388.60207 -388.60207 -3.917011 -2.5305723 -6.0861477 -3.1343129 -388.60207 0 1322300 -388.60207 -388.60207 -1.3891525 -0.63108972 -1.4576113 -2.0787564 -388.60207 0 1322400 -388.60207 -388.60207 -1.4854334 -1.27741 -1.0202952 -2.1585951 -388.60207 0 1322500 -388.60208 -388.60208 -0.919638 -1.6783318 -0.43451614 -0.64606604 -388.60208 0 1322600 -388.60208 -388.60208 -0.97411713 -0.27537758 -0.66835802 -1.9786158 -388.60208 0 1322700 -388.60208 -388.60208 -0.48035583 -0.11642155 -0.76228949 -0.56235646 -388.60208 0 1322800 -388.60208 -388.60208 -0.055902288 -0.045835384 -0.032334662 -0.089536817 -388.60208 0 1322900 -388.60208 -388.60208 0.021266903 0.024555721 0.024372252 0.014872736 -388.60208 0 1323000 -388.60208 -388.60208 7.7588321e-05 -0.00018125237 0.00082626459 -0.00041224726 -388.60208 0 1323100 -388.60208 -388.60208 -7.6067832e-07 -8.5125166e-07 4.4329143e-06 -5.8636976e-06 -388.60208 0 1323200 -388.60208 -388.60208 1.0856074e-07 6.786224e-07 -4.6171538e-07 1.087752e-07 -388.60208 0 1323291 -388.60208 -388.60208 -9.8014097e-09 -1.0345887e-08 -8.553762e-09 -1.050458e-08 -388.60208 0 Loop time of 0.723145 on 1 procs for 1181 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 = -388.60184743 -388.602084756 -388.602084756 Force two-norm initial, final = 0.132488 2.75402e-11 Force max component initial, final = 0.108846 1.25355e-11 Final line search alpha, max atom move = 1 1.25355e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61699 | 0.61699 | 0.61699 | 0.0 | 85.32 Neigh | 0.0063958 | 0.0063958 | 0.0063958 | 0.0 | 0.88 Comm | 0.023347 | 0.023347 | 0.023347 | 0.0 | 3.23 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.14 Other | | 0.07522 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 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 : 1323291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323291 -388.60742 -388.60742 -36.084789 -55.102565 -14.220793 -38.93101 -388.60742 0 1323300 -388.60747 -388.60747 -5.8767928 7.5180483 -24.370566 -0.77786093 -388.60747 0 1323400 -388.60754 -388.60754 4.941338 5.3037215 4.790915 4.7293776 -388.60754 0 1323500 -388.60755 -388.60755 -0.10293107 0.3661327 -0.80076017 0.12583426 -388.60755 0 1323600 -388.60755 -388.60755 -0.00013347854 0.00016313372 0.00052632321 -0.0010898926 -388.60755 0 1323700 -388.60755 -388.60755 6.5886467e-05 6.7676526e-05 6.0654498e-05 6.9328377e-05 -388.60755 0 1323800 -388.60755 -388.60755 4.5547124e-07 -5.2404583e-07 4.3878955e-07 1.45167e-06 -388.60755 0 1323900 -388.60755 -388.60755 8.4457111e-08 9.4066934e-08 9.4256452e-08 6.5047948e-08 -388.60755 0 1323965 -388.60755 -388.60755 3.1626053e-08 3.7643361e-08 3.6679825e-08 2.0554972e-08 -388.60755 0 Loop time of 0.423545 on 1 procs for 674 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6074227 -388.607545756 -388.607545756 Force two-norm initial, final = 0.0847714 6.9446e-11 Force max component initial, final = 0.0657756 4.49297e-11 Final line search alpha, max atom move = 1 4.49297e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3423 | 0.3423 | 0.3423 | 0.0 | 80.82 Neigh | 0.024768 | 0.024768 | 0.024768 | 0.0 | 5.85 Comm | 0.014557 | 0.014557 | 0.014557 | 0.0 | 3.44 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.14 Other | | 0.04123 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323965 -388.62182 -388.62182 -115.35633 -158.98539 -20.858904 -166.22469 -388.62182 0 1324000 -388.6228 -388.6228 -10.075185 12.972625 2.7452532 -45.943432 -388.6228 0 1324100 -388.62304 -388.62304 -8.7702717 -11.90816 4.8790015 -19.281657 -388.62304 0 1324200 -388.62307 -388.62307 0.042389746 0.095437614 0.23945362 -0.207722 -388.62307 0 1324300 -388.62307 -388.62307 -0.0033941643 0.0024688567 -0.13673338 0.12408203 -388.62307 0 1324400 -388.62307 -388.62307 0.027042203 0.040472684 0.0065125644 0.034141359 -388.62307 0 1324500 -388.62307 -388.62307 0.00014735656 0.0006464331 -0.00038061082 0.00017624742 -388.62307 0 1324545 -388.62307 -388.62307 -0.00026873783 -0.00094921606 0.00026426434 -0.00012126176 -388.62307 0 Loop time of 0.376173 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621815008 -388.623067696 -388.623067696 Force two-norm initial, final = 0.282583 1.19127e-06 Force max component initial, final = 0.198391 1.13256e-06 Final line search alpha, max atom move = 1 1.13256e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28412 | 0.28412 | 0.28412 | 0.0 | 75.53 Neigh | 0.042776 | 0.042776 | 0.042776 | 0.0 | 11.37 Comm | 0.014097 | 0.014097 | 0.014097 | 0.0 | 3.75 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.13 Other | | 0.03462 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 128 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324545 -388.64943 -388.64943 -194.96756 -245.04105 -33.981842 -305.8798 -388.64943 0 1324600 -388.65233 -388.65233 -24.230723 -38.898757 10.273499 -44.06691 -388.65233 0 1324700 -388.6525 -388.6525 -1.1952342 -0.027349841 3.0702441 -6.6285969 -388.6525 0 1324800 -388.65251 -388.65251 -0.79338586 -2.7747038 0.371077 0.023469168 -388.65251 0 1324900 -388.65251 -388.65251 0.023978977 -0.066157097 -0.0083575946 0.14645162 -388.65251 0 1325000 -388.65251 -388.65251 0.0061192257 0.0064973224 0.0032358501 0.0086245046 -388.65251 0 1325100 -388.65251 -388.65251 -7.3444832e-05 -0.00017220537 -7.5549657e-05 2.7420527e-05 -388.65251 0 1325200 -388.65251 -388.65251 1.0735486e-06 8.4716018e-07 3.6278055e-07 2.0107051e-06 -388.65251 0 1325300 -388.65251 -388.65251 8.0444359e-09 -2.5137828e-08 1.3100086e-08 3.6171049e-08 -388.65251 0 1325306 -388.65251 -388.65251 9.3606714e-09 3.3998031e-08 -4.7001184e-09 -1.215898e-09 -388.65251 0 Loop time of 0.48009 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649429413 -388.652513811 -388.652513811 Force two-norm initial, final = 0.482449 4.10842e-11 Force max component initial, final = 0.364918 4.05445e-11 Final line search alpha, max atom move = 1 4.05445e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38924 | 0.38924 | 0.38924 | 0.0 | 81.08 Neigh | 0.024714 | 0.024714 | 0.024714 | 0.0 | 5.15 Comm | 0.017009 | 0.017009 | 0.017009 | 0.0 | 3.54 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.14 Other | | 0.04834 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325306 -388.69455 -388.69455 -238.6875 -255.01801 -50.470114 -410.57436 -388.69455 0 1325400 -388.69863 -388.69863 -12.528397 -17.001894 13.889872 -34.473168 -388.69863 0 1325500 -388.69874 -388.69874 -4.2023034 -12.615012 -4.8553327 4.8634344 -388.69874 0 1325600 -388.69876 -388.69876 2.622329 0.723409 -1.5214213 8.6649995 -388.69876 0 1325700 -388.69878 -388.69878 -0.29104575 -0.33656557 -0.42863935 -0.10793235 -388.69878 0 1325800 -388.69878 -388.69878 -0.36303243 -0.53721358 -0.12262645 -0.42925726 -388.69878 0 1325900 -388.69878 -388.69878 -0.39244546 -0.57876302 -0.1955692 -0.40300416 -388.69878 0 1326000 -388.69878 -388.69878 -0.027377753 -0.15606274 0.055178889 0.01875059 -388.69878 0 1326100 -388.69878 -388.69878 0.012680676 0.030027248 -0.002791674 0.010806454 -388.69878 0 1326200 -388.69878 -388.69878 2.9140081e-06 -1.613888e-05 2.0128705e-05 4.7522e-06 -388.69878 0 1326300 -388.69878 -388.69878 7.9197924e-07 6.7594311e-07 1.0498045e-06 6.5019013e-07 -388.69878 0 1326400 -388.69878 -388.69878 -2.520626e-08 -2.4973081e-08 -2.5227409e-08 -2.5418291e-08 -388.69878 0 1326405 -388.69878 -388.69878 1.5483759e-07 2.1710242e-07 -2.7048173e-08 2.7445854e-07 -388.69878 0 Loop time of 0.746303 on 1 procs for 1099 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.694552443 -388.698775755 -388.698775755 Force two-norm initial, final = 0.598831 4.19528e-10 Force max component initial, final = 0.489537 3.27258e-10 Final line search alpha, max atom move = 1 3.27258e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57511 | 0.57511 | 0.57511 | 0.0 | 77.06 Neigh | 0.070097 | 0.070097 | 0.070097 | 0.0 | 9.39 Comm | 0.027294 | 0.027294 | 0.027294 | 0.0 | 3.66 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.13 Other | | 0.07267 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 205 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326405 -388.75544 -388.75544 -265.95345 -224.57054 -74.502715 -498.7871 -388.75544 0 1326500 -388.76068 -388.76068 -7.6530274 -0.87274581 -23.339755 1.2534184 -388.76068 0 1326600 -388.7607 -388.7607 -0.13403651 -0.2437234 -0.078444413 -0.079941711 -388.7607 0 1326700 -388.7607 -388.7607 0.29241395 0.084729835 0.055863971 0.73664803 -388.7607 0 1326800 -388.7607 -388.7607 0.081515248 0.091479255 0.077578273 0.075488215 -388.7607 0 1326893 -388.7607 -388.7607 -0.00034226785 -0.00019933641 -0.0014197925 0.0005923254 -388.7607 0 Loop time of 0.422513 on 1 procs for 488 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.755438716 -388.760704357 -388.760704357 Force two-norm initial, final = 0.683194 6.36463e-06 Force max component initial, final = 0.594359 1.69055e-06 Final line search alpha, max atom move = 1 1.69055e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33219 | 0.33219 | 0.33219 | 0.0 | 78.62 Neigh | 0.028543 | 0.028543 | 0.028543 | 0.0 | 6.76 Comm | 0.012875 | 0.012875 | 0.012875 | 0.0 | 3.05 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.11 Other | | 0.04837 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 79 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326893 -388.83108 -388.83108 -320.29319 -261.51549 -105.82476 -593.53931 -388.83108 0 1326900 -388.83528 -388.83528 -2.3857305 4.914003 18.213115 -30.284309 -388.83528 0 1327000 -388.83741 -388.83741 -7.9260189 -5.4136245 -13.922566 -4.4418659 -388.83741 0 1327100 -388.83744 -388.83744 -3.8295942 -4.5310164 -5.6606579 -1.2971084 -388.83744 0 1327200 -388.83745 -388.83745 -3.0835551 -4.4160606 -1.1447552 -3.6898495 -388.83745 0 1327300 -388.83747 -388.83747 0.45099744 0.55230839 0.61124504 0.18943888 -388.83747 0 1327400 -388.83747 -388.83747 0.080299846 0.055150216 0.11070378 0.075045545 -388.83747 0 1327500 -388.83747 -388.83747 0.025615067 0.020825925 0.0079049351 0.048114341 -388.83747 0 1327600 -388.83747 -388.83747 -0.0002609005 -0.010726192 0.0095999957 0.00034349466 -388.83747 0 1327700 -388.83747 -388.83747 0.00017592322 0.00023026539 0.0002998375 -2.3332135e-06 -388.83747 0 1327800 -388.83747 -388.83747 1.460152e-07 8.4132915e-07 -2.9151127e-07 -1.117723e-07 -388.83747 0 1327900 -388.83747 -388.83747 -9.1773337e-08 -2.6362316e-08 -8.5864513e-08 -1.6309318e-07 -388.83747 0 1328000 -388.83747 -388.83747 1.7697842e-09 -2.4171443e-08 7.1346682e-09 2.2346127e-08 -388.83747 0 1328049 -388.83747 -388.83747 4.8891645e-09 1.7137334e-09 9.9649314e-09 2.9888287e-09 -388.83747 0 Loop time of 0.918388 on 1 procs for 1156 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.831078878 -388.837465761 -388.837465761 Force two-norm initial, final = 0.813389 1.38006e-11 Force max component initial, final = 0.706832 1.18581e-11 Final line search alpha, max atom move = 1 1.18581e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74076 | 0.74076 | 0.74076 | 0.0 | 80.66 Neigh | 0.054817 | 0.054817 | 0.054817 | 0.0 | 5.97 Comm | 0.028106 | 0.028106 | 0.028106 | 0.0 | 3.06 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.12 Other | | 0.0934 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328049 -388.91997 -388.91997 -362.37211 -268.24181 -114.53552 -704.339 -388.91997 0 1328100 -388.92745 -388.92745 45.409107 37.181452 35.904485 63.141383 -388.92745 0 1328200 -388.92765 -388.92765 4.2662207 2.5429284 2.8724549 7.3832787 -388.92765 0 1328300 -388.92768 -388.92768 5.666678 4.7091996 9.7094968 2.5813377 -388.92768 0 1328400 -388.92769 -388.92769 3.1902751 2.7138104 3.2607664 3.5962485 -388.92769 0 1328500 -388.92771 -388.92771 0.46160042 -0.85144019 1.1976072 1.0386343 -388.92771 0 1328600 -388.92771 -388.92771 0.90774168 1.0976864 1.2264088 0.39912981 -388.92771 0 1328700 -388.92771 -388.92771 0.42263365 0.10246995 0.46440659 0.70102442 -388.92771 0 1328800 -388.92771 -388.92771 0.54200081 0.68354562 -0.220565 1.1630218 -388.92771 0 1328900 -388.92771 -388.92771 0.010204506 -0.001105702 0.043260193 -0.011540975 -388.92771 0 1329000 -388.92771 -388.92771 0.00034410888 0.00042872034 0.0027935057 -0.0021898994 -388.92771 0 1329100 -388.92771 -388.92771 1.0112838e-05 5.5100165e-06 0.00050412803 -0.00047929953 -388.92771 0 1329200 -388.92771 -388.92771 1.7481931e-07 -1.5202772e-06 -1.0981161e-06 3.1428512e-06 -388.92771 0 1329300 -388.92771 -388.92771 -1.9564956e-09 -2.3354797e-09 -1.9548492e-09 -1.5791577e-09 -388.92771 0 1329302 -388.92771 -388.92771 1.2057625e-08 9.9013939e-09 1.7825788e-08 8.4456935e-09 -388.92771 0 Loop time of 0.7988 on 1 procs for 1253 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.919971732 -388.927712896 -388.927712896 Force two-norm initial, final = 0.940764 2.63131e-11 Force max component initial, final = 0.83824 2.11972e-11 Final line search alpha, max atom move = 1 2.11972e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64754 | 0.64754 | 0.64754 | 0.0 | 81.06 Neigh | 0.041397 | 0.041397 | 0.041397 | 0.0 | 5.18 Comm | 0.027654 | 0.027654 | 0.027654 | 0.0 | 3.46 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.03 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.14 Other | | 0.08082 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 125 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329302 -389.02091 -389.02091 -380.17423 -254.1858 -112.5717 -773.76518 -389.02091 0 1329400 -389.02932 -389.02932 5.809532 10.042921 4.8904978 2.4951769 -389.02932 0 1329500 -389.02937 -389.02937 2.5130644 3.3524234 2.7860538 1.400716 -389.02937 0 1329600 -389.02938 -389.02938 0.76437281 1.5794882 -0.078199718 0.79182992 -389.02938 0 1329700 -389.02938 -389.02938 -0.27231944 0.72495746 -0.59121733 -0.95069844 -389.02938 0 1329800 -389.02938 -389.02938 -0.00083527726 -0.0023550898 0.00081773439 -0.00096847643 -389.02938 0 1329900 -389.02938 -389.02938 -4.418622e-06 -8.1559779e-06 5.7885603e-06 -1.0888448e-05 -389.02938 0 1329997 -389.02938 -389.02938 -1.432237e-09 6.5350664e-09 1.1832114e-08 -2.2663891e-08 -389.02938 0 Loop time of 0.461257 on 1 procs for 695 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020906119 -389.029376466 -389.029376466 Force two-norm initial, final = 1.01428 3.19554e-11 Force max component initial, final = 0.920223 2.69568e-11 Final line search alpha, max atom move = 1 2.69568e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35962 | 0.35962 | 0.35962 | 0.0 | 77.97 Neigh | 0.037902 | 0.037902 | 0.037902 | 0.0 | 8.22 Comm | 0.016392 | 0.016392 | 0.016392 | 0.0 | 3.55 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.13 Other | | 0.04663 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 100 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329997 -389.12885 -389.12885 -363.29247 -197.93521 -90.026742 -801.91545 -389.12885 0 1330000 -389.12992 -389.12992 556.0726 416.90214 299.31823 951.99743 -389.12992 0 1330100 -389.13722 -389.13722 2.5358556 2.2803698 4.0351012 1.292096 -389.13722 0 1330200 -389.13723 -389.13723 0.486734 1.279604 0.21992236 -0.039324387 -389.13723 0 1330300 -389.13723 -389.13723 0.78764331 1.6156676 0.31672462 0.43053772 -389.13723 0 1330400 -389.13723 -389.13723 -0.1707797 -0.2041015 -0.20919609 -0.099041495 -389.13723 0 1330500 -389.13723 -389.13723 0.049802857 0.14753829 -0.089543535 0.091413818 -389.13723 0 1330600 -389.13723 -389.13723 0.0011628137 -0.0033649567 0.009004649 -0.0021512512 -389.13723 0 1330700 -389.13723 -389.13723 0.028857901 0.013165662 0.042300747 0.031107296 -389.13723 0 1330800 -389.13723 -389.13723 -3.0856483e-06 -8.0435359e-06 -5.6115301e-06 4.3981211e-06 -389.13723 0 1330900 -389.13723 -389.13723 -4.3877457e-07 -5.4913845e-07 -4.4263196e-07 -3.245533e-07 -389.13723 0 1330954 -389.13723 -389.13723 1.7623898e-09 1.7184067e-09 2.4513364e-11 3.5442492e-09 -389.13723 0 Loop time of 0.651445 on 1 procs for 957 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.128853959 -389.137233694 -389.137233694 Force two-norm initial, final = 1.02531 1.23066e-11 Force max component initial, final = 0.953052 4.21318e-12 Final line search alpha, max atom move = 1 4.21318e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53809 | 0.53809 | 0.53809 | 0.0 | 82.60 Neigh | 0.02655 | 0.02655 | 0.02655 | 0.0 | 4.08 Comm | 0.021344 | 0.021344 | 0.021344 | 0.0 | 3.28 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.13 Other | | 0.06444 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330954 -389.23501 -389.23501 -345.50039 -172.15303 -87.223094 -777.12503 -389.23501 0 1331000 -389.24207 -389.24207 -8.6232837 -9.9828946 -11.594773 -4.2921838 -389.24207 0 1331100 -389.24239 -389.24239 -3.8304501 -0.35698431 -6.5059181 -4.628448 -389.24239 0 1331200 -389.24239 -389.24239 -3.6177762 -4.2033955 -1.6071613 -5.0427717 -389.24239 0 1331300 -389.2424 -389.2424 -1.309737 -1.5697227 -1.9353601 -0.4241283 -389.2424 0 1331400 -389.2424 -389.2424 0.072020912 -0.12399645 -0.073620865 0.41368005 -389.2424 0 1331500 -389.2424 -389.2424 -0.10511887 -0.010571923 -0.14933069 -0.155454 -389.2424 0 1331555 -389.2424 -389.2424 -0.039852255 -0.019497944 -0.049754968 -0.050303852 -389.2424 0 Loop time of 0.425191 on 1 procs for 601 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.235012812 -389.242399671 -389.242399671 Force two-norm initial, final = 0.988595 0.000111637 Force max component initial, final = 0.923026 5.97629e-05 Final line search alpha, max atom move = 1 5.97629e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33057 | 0.33057 | 0.33057 | 0.0 | 77.75 Neigh | 0.037364 | 0.037364 | 0.037364 | 0.0 | 8.79 Comm | 0.015418 | 0.015418 | 0.015418 | 0.0 | 3.63 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.13 Other | | 0.04119 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 106 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331555 -389.32783 -389.32783 -315.37199 -161.62108 -91.822324 -692.67258 -389.32783 0 1331600 -389.33348 -389.33348 -18.2189 4.5141027 13.881964 -73.052765 -389.33348 0 1331700 -389.33365 -389.33365 -7.5126657 -7.4536605 -13.021304 -2.0630323 -389.33365 0 1331800 -389.33367 -389.33367 -7.8507951 -4.7823528 -12.702056 -6.0679761 -389.33367 0 1331900 -389.33369 -389.33369 -5.8724278 -4.3331434 -4.4472732 -8.8368667 -389.33369 0 1332000 -389.33375 -389.33375 2.3983267 6.448244 -0.34111139 1.0878473 -389.33375 0 1332100 -389.33375 -389.33375 0.59115766 1.0501135 0.1450226 0.57833685 -389.33375 0 1332200 -389.33375 -389.33375 0.81361253 1.6904403 1.0861289 -0.33573165 -389.33375 0 1332300 -389.33375 -389.33375 -0.74036761 -2.1719012 0.86391979 -0.91312141 -389.33375 0 1332400 -389.33375 -389.33375 -0.066719773 -0.039917218 -0.15356481 -0.0066772905 -389.33375 0 1332500 -389.33375 -389.33375 -0.00026689817 0.00012554526 -0.00029867155 -0.00062756823 -389.33375 0 1332513 -389.33375 -389.33375 0.0012336449 0.0010734873 0.0016562273 0.00097122022 -389.33375 0 Loop time of 0.687082 on 1 procs for 958 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327832191 -389.333750931 -389.333750931 Force two-norm initial, final = 0.886752 2.85335e-06 Force max component initial, final = 0.822296 1.96524e-06 Final line search alpha, max atom move = 1 1.96524e-06 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53254 | 0.53254 | 0.53254 | 0.0 | 77.51 Neigh | 0.063456 | 0.063456 | 0.063456 | 0.0 | 9.24 Comm | 0.024413 | 0.024413 | 0.024413 | 0.0 | 3.55 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.14 Other | | 0.06557 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 184 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332513 -389.3967 -389.3967 -251.97051 -96.60278 -99.816053 -559.4927 -389.3967 0 1332600 -389.4006 -389.4006 -1.0127305 -1.475226 -1.0200002 -0.54296544 -389.4006 0 1332700 -389.40066 -389.40066 -1.1003423 -0.20702617 -0.64603519 -2.4479655 -389.40066 0 1332800 -389.40066 -389.40066 -1.7394894 -1.9746263 -2.0782368 -1.1656051 -389.40066 0 1332900 -389.40066 -389.40066 2.9806552 1.5260411 11.62916 -4.213236 -389.40066 0 1333000 -389.40067 -389.40067 0.44581195 0.69711182 -0.056551155 0.69687518 -389.40067 0 1333100 -389.40067 -389.40067 0.059085031 -0.024901348 0.097654444 0.104502 -389.40067 0 1333200 -389.40067 -389.40067 0.016433582 0.007354621 0.019785347 0.022160778 -389.40067 0 1333279 -389.40067 -389.40067 -0.0065592103 -0.0067496449 -0.0059596582 -0.0069683278 -389.40067 0 Loop time of 0.486512 on 1 procs for 766 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396700597 -389.400665456 -389.400665456 Force two-norm initial, final = 0.713218 1.35698e-05 Force max component initial, final = 0.663905 8.27037e-06 Final line search alpha, max atom move = 1 8.27037e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39102 | 0.39102 | 0.39102 | 0.0 | 80.37 Neigh | 0.030802 | 0.030802 | 0.030802 | 0.0 | 6.33 Comm | 0.016672 | 0.016672 | 0.016672 | 0.0 | 3.43 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.13 Other | | 0.04726 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 88 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333279 -389.43217 -389.43217 -105.27769 19.159576 -68.450728 -266.54192 -389.43217 0 1333300 -389.43281 -389.43281 5.5194443 12.601357 10.529926 -6.5729501 -389.43281 0 1333400 -389.43289 -389.43289 0.21573078 0.25911852 0.1713074 0.21676643 -389.43289 0 1333500 -389.43289 -389.43289 0.024711255 0.19231515 -0.098510197 -0.019671191 -389.43289 0 1333568 -389.43289 -389.43289 0.007351471 0.00917983 0.0054584698 0.0074161132 -389.43289 0 Loop time of 0.183915 on 1 procs for 289 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432172217 -389.432889133 -389.432889133 Force two-norm initial, final = 0.338404 1.80032e-05 Force max component initial, final = 0.316174 1.08858e-05 Final line search alpha, max atom move = 1 1.08858e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15034 | 0.15034 | 0.15034 | 0.0 | 81.75 Neigh | 0.0089171 | 0.0089171 | 0.0089171 | 0.0 | 4.85 Comm | 0.0061769 | 0.0061769 | 0.0061769 | 0.0 | 3.36 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.03 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.14 Other | | 0.01818 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1333568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333568 -389.42495 -389.42495 46.177583 70.841695 -24.386016 92.077071 -389.42495 0 1333600 -389.42511 -389.42511 -3.6474399 -2.9334993 -4.6332201 -3.3756002 -389.42511 0 1333700 -389.42512 -389.42512 -0.31590391 -0.42285008 -0.0079898045 -0.51687185 -389.42512 0 1333800 -389.42512 -389.42512 -0.089716415 -0.15887283 0.012036101 -0.12231252 -389.42512 0 1333900 -389.42512 -389.42512 -0.10063927 0.0076054971 -0.088281209 -0.22124209 -389.42512 0 1333984 -389.42512 -389.42512 -0.021242765 -0.013843184 -0.031867164 -0.018017948 -389.42512 0 Loop time of 0.255501 on 1 procs for 416 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424948272 -389.425115248 -389.425115248 Force two-norm initial, final = 0.149156 4.98341e-05 Force max component initial, final = 0.109208 3.78007e-05 Final line search alpha, max atom move = 1 3.78007e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21689 | 0.21689 | 0.21689 | 0.0 | 84.89 Neigh | 0.0025725 | 0.0025725 | 0.0025725 | 0.0 | 1.01 Comm | 0.0084436 | 0.0084436 | 0.0084436 | 0.0 | 3.30 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.14 Other | | 0.02717 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333984 -389.38422 -389.38422 163.87369 89.196991 19.567392 382.85668 -389.38422 0 1334000 -389.38603 -389.38603 -4.0421148 -16.38534 -6.1011537 10.360149 -389.38603 0 1334100 -389.38621 -389.38621 -4.5626961 -7.6577427 -4.4746933 -1.5556524 -389.38621 0 1334200 -389.38622 -389.38622 -2.8638288 -1.9583421 -1.2174827 -5.4156616 -389.38622 0 1334300 -389.38623 -389.38623 -3.6361142 -2.7848517 -6.562127 -1.561364 -389.38623 0 1334400 -389.38625 -389.38625 0.71011352 0.79857592 0.95522963 0.376535 -389.38625 0 1334500 -389.38625 -389.38625 0.37807982 0.49381644 -0.064914884 0.70533789 -389.38625 0 1334600 -389.38625 -389.38625 0.44944481 0.01316274 0.8487985 0.48637319 -389.38625 0 1334700 -389.38625 -389.38625 0.064731441 -0.082922007 -0.021831025 0.29894736 -389.38625 0 1334800 -389.38625 -389.38625 0.030187743 0.023214617 0.061639225 0.0057093867 -389.38625 0 1334900 -389.38625 -389.38625 0.03050629 0.029825267 0.044992028 0.016701574 -389.38625 0 1334975 -389.38625 -389.38625 -0.010066205 -0.011255262 -0.011896242 -0.0070471113 -389.38625 0 Loop time of 0.615998 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384215965 -389.386246418 -389.386246418 Force two-norm initial, final = 0.49535 3.082e-05 Force max component initial, final = 0.454113 1.4114e-05 Final line search alpha, max atom move = 1 1.4114e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5071 | 0.5071 | 0.5071 | 0.0 | 82.32 Neigh | 0.025272 | 0.025272 | 0.025272 | 0.0 | 4.10 Comm | 0.020587 | 0.020587 | 0.020587 | 0.0 | 3.34 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.14 Other | | 0.06204 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334975 -389.32278 -389.32278 203.16438 71.87924 52.489905 485.124 -389.32278 0 1335000 -389.32563 -389.32563 -13.838184 32.980672 -45.983183 -28.512041 -389.32563 0 1335100 -389.32578 -389.32578 -2.2631494 -2.5200298 -2.1837605 -2.0856578 -389.32578 0 1335200 -389.32578 -389.32578 -1.1539177 -0.83529148 -1.7372015 -0.8892603 -389.32578 0 1335300 -389.32578 -389.32578 -0.40591678 -0.58741839 0.072028197 -0.70236016 -389.32578 0 1335400 -389.32578 -389.32578 0.045894878 0.25525076 -0.10742191 -0.010144212 -389.32578 0 1335500 -389.32578 -389.32578 0.0103447 0.004262665 0.013379874 0.01339156 -389.32578 0 1335600 -389.32578 -389.32578 0.0013552788 0.000683608 0.0017179212 0.0016643073 -389.32578 0 1335700 -389.32578 -389.32578 -3.6275677e-08 -1.3406987e-06 1.5862052e-06 -3.5433359e-07 -389.32578 0 1335800 -389.32578 -389.32578 2.3692998e-07 5.3027507e-07 7.4858985e-08 1.0565589e-07 -389.32578 0 1335804 -389.32578 -389.32578 1.9307437e-09 -5.5632361e-09 3.0832629e-09 8.2722043e-09 -389.32578 0 Loop time of 0.504162 on 1 procs for 829 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322777704 -389.32577788 -389.32577788 Force two-norm initial, final = 0.619292 6.47641e-11 Force max component initial, final = 0.575527 1.47428e-11 Final line search alpha, max atom move = 1 1.47428e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42213 | 0.42213 | 0.42213 | 0.0 | 83.73 Neigh | 0.010983 | 0.010983 | 0.010983 | 0.0 | 2.18 Comm | 0.017297 | 0.017297 | 0.017297 | 0.0 | 3.43 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.13 Other | | 0.05291 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335804 -389.2476 -389.2476 226.24889 52.233831 80.363418 546.14943 -389.2476 0 1335900 -389.2511 -389.2511 0.061768625 -0.75852567 0.20063818 0.74319337 -389.2511 0 1336000 -389.25111 -389.25111 -0.024968746 0.035631327 -0.30668515 0.19614759 -389.25111 0 1336100 -389.25111 -389.25111 0.21393057 0.12990854 0.2534077 0.25847546 -389.25111 0 1336200 -389.25111 -389.25111 -0.0079134832 -0.0080883205 -0.0088058966 -0.0068462326 -389.25111 0 1336289 -389.25111 -389.25111 5.7005531e-07 9.6433869e-06 -1.0623279e-05 2.6900583e-06 -389.25111 0 Loop time of 0.315381 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247598342 -389.25110996 -389.25110996 Force two-norm initial, final = 0.692383 3.55233e-08 Force max component initial, final = 0.648081 1.26101e-08 Final line search alpha, max atom move = 1 1.26101e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2486 | 0.2486 | 0.2486 | 0.0 | 78.83 Neigh | 0.023922 | 0.023922 | 0.023922 | 0.0 | 7.59 Comm | 0.011312 | 0.011312 | 0.011312 | 0.0 | 3.59 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.13 Other | | 0.03108 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336289 -389.16741 -389.16741 236.65026 35.753992 107.70686 566.48992 -389.16741 0 1336300 -389.1704 -389.1704 21.620226 20.333244 20.206885 24.320548 -389.1704 0 1336400 -389.17101 -389.17101 -4.2538234 -1.7303797 2.258784 -13.289874 -389.17101 0 1336500 -389.17102 -389.17102 -3.6204917 -1.1368113 -2.6612638 -7.0634 -389.17102 0 1336600 -389.17103 -389.17103 -1.8199919 0.35707297 -3.9732265 -1.8438222 -389.17103 0 1336700 -389.17104 -389.17104 0.27900967 0.35484424 0.18189829 0.30028648 -389.17104 0 1336800 -389.17104 -389.17104 0.059066034 0.061409733 0.054604549 0.061183819 -389.17104 0 1336900 -389.17104 -389.17104 0.0058354627 0.0068023073 0.0054496654 0.0052544153 -389.17104 0 1337000 -389.17104 -389.17104 0.0019714424 -0.0038311213 -0.00016060529 0.0099060538 -389.17104 0 1337100 -389.17104 -389.17104 -5.354679e-07 -5.8897282e-07 -1.209474e-06 1.9204313e-07 -389.17104 0 1337122 -389.17104 -389.17104 -5.4993959e-10 -1.4468145e-07 2.2314892e-07 -8.0117292e-08 -389.17104 0 Loop time of 0.495329 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167411117 -389.171035056 -389.171035056 Force two-norm initial, final = 0.718105 3.82918e-10 Force max component initial, final = 0.67241 2.64967e-10 Final line search alpha, max atom move = 1 2.64967e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39771 | 0.39771 | 0.39771 | 0.0 | 80.29 Neigh | 0.032387 | 0.032387 | 0.032387 | 0.0 | 6.54 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 3.46 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.13 Other | | 0.04734 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337122 -389.09062 -389.09062 255.42909 63.377577 133.34803 569.56165 -389.09062 0 1337200 -389.0942 -389.0942 -43.072072 -58.350125 -33.007175 -37.858917 -389.0942 0 1337300 -389.09421 -389.09421 1.4125487 2.0812714 1.9153763 0.24099853 -389.09421 0 1337400 -389.09422 -389.09422 1.724709 1.7317094 2.6179071 0.82451037 -389.09422 0 1337500 -389.09422 -389.09422 4.9806977 6.062821 6.5712234 2.3080486 -389.09422 0 1337600 -389.09422 -389.09422 0.00031056473 -0.0020585911 -0.00039804052 0.0033883258 -389.09422 0 1337685 -389.09422 -389.09422 1.5922084e-05 0.00023267504 -0.00012321613 -6.1692663e-05 -389.09422 0 Loop time of 0.343332 on 1 procs for 563 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090621549 -389.09422153 -389.09422153 Force two-norm initial, final = 0.728027 1.11206e-06 Force max component initial, final = 0.676277 2.76389e-07 Final line search alpha, max atom move = 1 2.76389e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27335 | 0.27335 | 0.27335 | 0.0 | 79.62 Neigh | 0.025124 | 0.025124 | 0.025124 | 0.0 | 7.32 Comm | 0.01207 | 0.01207 | 0.01207 | 0.0 | 3.52 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.13 Other | | 0.03229 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337685 -389.02437 -389.02437 232.53409 62.747907 118.87789 515.97647 -389.02437 0 1337700 -389.02686 -389.02686 -16.128188 4.6560401 -39.175215 -13.86539 -389.02686 0 1337800 -389.02731 -389.02731 -5.5203951 -2.8502512 -3.7244548 -9.9864793 -389.02731 0 1337900 -389.02731 -389.02731 -1.6746364 0.67218866 -2.3208722 -3.3752255 -389.02731 0 1338000 -389.02732 -389.02732 -0.56315924 -1.0633924 -0.86146154 0.23537625 -389.02732 0 1338100 -389.02732 -389.02732 -0.024127965 0.3628384 -0.12973223 -0.30549007 -389.02732 0 1338200 -389.02732 -389.02732 0.0022152446 0.0025358156 0.0058559582 -0.0017460398 -389.02732 0 1338300 -389.02732 -389.02732 5.8874886e-06 -5.7473406e-06 4.8870596e-05 -2.5460789e-05 -389.02732 0 1338400 -389.02732 -389.02732 -1.3501837e-08 1.0405356e-08 -1.2052306e-07 6.9612194e-08 -389.02732 0 1338500 -389.02732 -389.02732 4.2705923e-08 1.6743219e-08 6.4072774e-08 4.7301777e-08 -389.02732 0 1338530 -389.02732 -389.02732 -1.1323475e-09 -1.7980722e-09 5.7601189e-11 -1.6565714e-09 -389.02732 0 Loop time of 0.48704 on 1 procs for 845 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024368658 -389.027315372 -389.027315372 Force two-norm initial, final = 0.657994 6.39852e-12 Force max component initial, final = 0.612887 2.13661e-12 Final line search alpha, max atom move = 1 2.13661e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40066 | 0.40066 | 0.40066 | 0.0 | 82.27 Neigh | 0.022379 | 0.022379 | 0.022379 | 0.0 | 4.59 Comm | 0.016466 | 0.016466 | 0.016466 | 0.0 | 3.38 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.13 Other | | 0.04677 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 75 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338530 -388.97123 -388.97123 201.85161 68.651227 84.4754 452.42819 -388.97123 0 1338600 -388.97344 -388.97344 14.612968 26.658127 -1.7189638 18.899739 -388.97344 0 1338700 -388.97347 -388.97347 -2.1154319 -2.7239503 -3.4579476 -0.16439768 -388.97347 0 1338800 -388.97348 -388.97348 -3.4646151 -4.9747235 -0.15486428 -5.2642575 -388.97348 0 1338900 -388.97349 -388.97349 -1.0888865 -6.7627229 2.218153 1.2779103 -388.97349 0 1339000 -388.97349 -388.97349 0.98995144 1.2776684 0.51369893 1.1784869 -388.97349 0 1339100 -388.97349 -388.97349 0.049877318 0.0215744 0.1276949 0.00036265883 -388.97349 0 1339200 -388.97349 -388.97349 0.039690568 0.12323375 -0.077626847 0.0734648 -388.97349 0 1339300 -388.97349 -388.97349 0.0041565763 0.0088383256 0.0056574677 -0.0020260645 -388.97349 0 1339400 -388.97349 -388.97349 0.00018916103 0.00018564023 0.00020216928 0.00017967357 -388.97349 0 1339500 -388.97349 -388.97349 1.1842759e-06 1.9173941e-06 3.128663e-07 1.3225674e-06 -388.97349 0 1339600 -388.97349 -388.97349 1.1460449e-08 5.1913051e-08 -7.2048838e-09 -1.032682e-08 -388.97349 0 1339700 -388.97349 -388.97349 -4.5348709e-09 -1.3980451e-09 -5.6410057e-09 -6.5655618e-09 -388.97349 0 1339705 -388.97349 -388.97349 -4.1573092e-09 -8.0197962e-09 -2.3819282e-09 -2.0702033e-09 -388.97349 0 Loop time of 0.700603 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971234992 -388.973487644 -388.973487644 Force two-norm initial, final = 0.57266 1.02828e-11 Force max component initial, final = 0.537603 9.53265e-12 Final line search alpha, max atom move = 1 9.53265e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58072 | 0.58072 | 0.58072 | 0.0 | 82.89 Neigh | 0.026566 | 0.026566 | 0.026566 | 0.0 | 3.79 Comm | 0.023262 | 0.023262 | 0.023262 | 0.0 | 3.32 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.13 Other | | 0.06895 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 86 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339705 -388.93228 -388.93228 181.02633 98.336742 53.286216 391.45602 -388.93228 0 1339800 -388.93389 -388.93389 2.959031 3.9596645 2.6603214 2.257107 -388.93389 0 1339900 -388.93391 -388.93391 1.2101453 1.8005963 0.76949384 1.0603457 -388.93391 0 1340000 -388.93391 -388.93391 0.003064954 -0.0017857268 0.0080473232 0.0029332657 -388.93391 0 1340100 -388.93391 -388.93391 0.00018314433 0.00025886989 8.1892535e-05 0.00020867058 -388.93391 0 1340200 -388.93391 -388.93391 -6.8830334e-08 -3.487996e-06 5.9048324e-06 -2.6233274e-06 -388.93391 0 1340233 -388.93391 -388.93391 2.9204213e-08 2.4848129e-08 3.2155938e-08 3.0608571e-08 -388.93391 0 Loop time of 0.316725 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932278229 -388.933908857 -388.933908857 Force two-norm initial, final = 0.498889 6.11801e-11 Force max component initial, final = 0.465311 3.82402e-11 Final line search alpha, max atom move = 1 3.82402e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25566 | 0.25566 | 0.25566 | 0.0 | 80.72 Neigh | 0.019123 | 0.019123 | 0.019123 | 0.0 | 6.04 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 3.44 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.14 Other | | 0.03053 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340233 -388.9064 -388.9064 124.98113 76.893909 16.699765 281.34971 -388.9064 0 1340300 -388.90713 -388.90713 -14.890982 -0.42784277 -23.763715 -20.481387 -388.90713 0 1340400 -388.90718 -388.90718 -8.6279624 -11.954642 -14.24542 0.31617514 -388.90718 0 1340500 -388.90719 -388.90719 -4.1279951 -0.14265822 -6.7769672 -5.46436 -388.90719 0 1340600 -388.90721 -388.90721 -0.5786588 0.63237878 -2.2097328 -0.15862239 -388.90721 0 1340700 -388.90721 -388.90721 -0.35251986 -0.72985993 0.10598205 -0.43368169 -388.90721 0 1340800 -388.90721 -388.90721 -0.67713764 -0.99157933 -0.75758298 -0.2822506 -388.90721 0 1340900 -388.90721 -388.90721 -0.17498302 -0.47574161 0.17019511 -0.21940257 -388.90721 0 1341000 -388.90721 -388.90721 -0.0023435518 -0.0024482474 -0.0031583459 -0.001424062 -388.90721 0 1341100 -388.90721 -388.90721 5.5049029e-07 -6.4163051e-05 5.7755319e-05 8.0592027e-06 -388.90721 0 1341200 -388.90721 -388.90721 -3.8500016e-08 -7.4171752e-08 -1.1823403e-08 -2.9504894e-08 -388.90721 0 1341300 -388.90721 -388.90721 4.9158956e-08 4.62346e-08 5.2193962e-08 4.9048307e-08 -388.90721 0 1341345 -388.90721 -388.90721 2.5584108e-09 2.0384972e-09 4.6762605e-09 9.6047447e-10 -388.90721 0 Loop time of 0.685525 on 1 procs for 1112 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.906399985 -388.907207591 -388.907207591 Force two-norm initial, final = 0.356436 6.94841e-12 Force max component initial, final = 0.334534 5.56224e-12 Final line search alpha, max atom move = 1 5.56224e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54732 | 0.54732 | 0.54732 | 0.0 | 79.84 Neigh | 0.047757 | 0.047757 | 0.047757 | 0.0 | 6.97 Comm | 0.023808 | 0.023808 | 0.023808 | 0.0 | 3.47 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.12 Other | | 0.06563 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341345 -388.89256 -388.89256 90.051685 72.012695 4.2124896 193.92987 -388.89256 0 1341400 -388.89289 -388.89289 3.399285 3.527725 3.2616718 3.4084581 -388.89289 0 1341500 -388.8929 -388.8929 0.079337691 0.21415935 -0.0033704477 0.02722417 -388.8929 0 1341600 -388.8929 -388.8929 -0.0072211636 -0.0060143227 0.015131869 -0.030781037 -388.8929 0 1341700 -388.8929 -388.8929 0.01629305 0.055059347 0.049564045 -0.055744242 -388.8929 0 1341781 -388.8929 -388.8929 -0.00046265915 -0.00012713822 -0.00072281247 -0.00053802674 -388.8929 0 Loop time of 0.259732 on 1 procs for 436 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.892563853 -388.89290334 -388.89290334 Force two-norm initial, final = 0.25015 1.12705e-06 Force max component initial, final = 0.23064 8.59878e-07 Final line search alpha, max atom move = 1 8.59878e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2113 | 0.2113 | 0.2113 | 0.0 | 81.35 Neigh | 0.013608 | 0.013608 | 0.013608 | 0.0 | 5.24 Comm | 0.0088851 | 0.0088851 | 0.0088851 | 0.0 | 3.42 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.14 Other | | 0.02553 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341781 -388.89178 -388.89178 30.274178 -5.6294606 -2.5707102 99.022703 -388.89178 0 1341800 -388.89183 -388.89183 -1.3433678 -2.7611331 1.6501347 -2.9191049 -388.89183 0 1341900 -388.89184 -388.89184 -0.2975163 0.96977165 -0.62039869 -1.2419219 -388.89184 0 1342000 -388.89184 -388.89184 1.4614412 2.2210594 0.71723907 1.446025 -388.89184 0 1342100 -388.89184 -388.89184 -0.18069315 -0.58369003 -0.14568718 0.18729777 -388.89184 0 1342200 -388.89184 -388.89184 0.025128946 0.028592546 0.017421729 0.029372562 -388.89184 0 1342300 -388.89184 -388.89184 0.0014347815 0.0011803604 0.0020773011 0.001046683 -388.89184 0 1342400 -388.89184 -388.89184 8.0469343e-07 1.040225e-05 -4.4215025e-06 -3.5666676e-06 -388.89184 0 1342500 -388.89184 -388.89184 1.407479e-06 6.1942295e-07 2.2156736e-06 1.3873403e-06 -388.89184 0 1342600 -388.89184 -388.89184 -6.8371063e-09 -4.7188455e-09 -2.581512e-08 1.0022646e-08 -388.89184 0 1342700 -388.89184 -388.89184 -7.7564469e-09 -1.7433051e-09 -1.4166701e-08 -7.3593349e-09 -388.89184 0 1342707 -388.89184 -388.89184 4.5449195e-09 6.1043895e-09 4.4385474e-09 3.0918216e-09 -388.89184 0 Loop time of 0.574985 on 1 procs for 926 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.891784275 -388.891843939 -388.891843939 Force two-norm initial, final = 0.118559 1.44401e-11 Force max component initial, final = 0.117786 7.26174e-12 Final line search alpha, max atom move = 1 7.26174e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48765 | 0.48765 | 0.48765 | 0.0 | 84.81 Neigh | 0.005213 | 0.005213 | 0.005213 | 0.0 | 0.91 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 3.30 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.14 Other | | 0.06217 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 17 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342707 -388.90323 -388.90323 -18.623478 -56.20229 -9.6462159 9.9780723 -388.90323 0 1342800 -388.9033 -388.9033 -0.0076533905 0.00081261344 -0.31923155 0.29545876 -388.9033 0 1342900 -388.9033 -388.9033 0.057397769 0.073749287 0.081092834 0.017351186 -388.9033 0 1342927 -388.9033 -388.9033 0.013342151 0.018152711 -0.0028176573 0.024691398 -388.9033 0 Loop time of 0.124686 on 1 procs for 220 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.90322619 -388.903303018 -388.903303018 Force two-norm initial, final = 0.0769753 4.29396e-05 Force max component initial, final = 0.066856 2.93695e-05 Final line search alpha, max atom move = 1 2.93695e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10509 | 0.10509 | 0.10509 | 0.0 | 84.28 Neigh | 0.0024221 | 0.0024221 | 0.0024221 | 0.0 | 1.94 Comm | 0.0041456 | 0.0041456 | 0.0041456 | 0.0 | 3.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.02 Modify | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.13 Other | | 0.01284 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1342927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342927 -388.92574 -388.92574 -52.783046 -68.138812 -21.123804 -69.086522 -388.92574 0 1343000 -388.92605 -388.92605 -1.5711549 -1.7760235 -1.3181642 -1.6192771 -388.92605 0 1343100 -388.92605 -388.92605 -0.035612737 -0.17419888 0.19502495 -0.12766429 -388.92605 0 1343200 -388.92605 -388.92605 -0.00091796295 0.0025332238 -0.0043035067 -0.00098360598 -388.92605 0 1343300 -388.92605 -388.92605 -0.00014208346 -0.00095616574 -0.0013698558 0.0018997712 -388.92605 0 1343400 -388.92605 -388.92605 -7.0389547e-07 -6.3989281e-07 -7.6659244e-07 -7.0520115e-07 -388.92605 0 1343449 -388.92605 -388.92605 -9.2581619e-09 -5.6841868e-09 -2.3654483e-08 1.5641838e-09 -388.92605 0 Loop time of 0.306142 on 1 procs for 522 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925737344 -388.926047461 -388.926047461 Force two-norm initial, final = 0.134905 4.87834e-11 Force max component initial, final = 0.08218 2.81338e-11 Final line search alpha, max atom move = 1 2.81338e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25867 | 0.25867 | 0.25867 | 0.0 | 84.50 Neigh | 0.0044711 | 0.0044711 | 0.0044711 | 0.0 | 1.46 Comm | 0.010259 | 0.010259 | 0.010259 | 0.0 | 3.35 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.15 Other | | 0.03221 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1343449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343449 -388.95952 -388.95952 -89.113074 -79.256354 -41.275368 -146.8075 -388.95952 0 1343500 -388.96023 -388.96023 9.79553 -8.1150234 24.514116 12.987498 -388.96023 0 1343600 -388.96025 -388.96025 0.14879378 -0.0066625293 0.28433013 0.16871372 -388.96025 0 1343700 -388.96025 -388.96025 0.17720191 0.098599938 0.082055459 0.35095034 -388.96025 0 1343800 -388.96025 -388.96025 0.0077426297 -0.0093646996 0.020791531 0.011801057 -388.96025 0 1343828 -388.96025 -388.96025 -0.00079901023 -0.0037955069 -0.0021290407 0.0035275169 -388.96025 0 Loop time of 0.245324 on 1 procs for 379 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959522595 -388.960246927 -388.960246927 Force two-norm initial, final = 0.22488 1.13227e-05 Force max component initial, final = 0.174614 4.51414e-06 Final line search alpha, max atom move = 1 4.51414e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20178 | 0.20178 | 0.20178 | 0.0 | 82.25 Neigh | 0.0095215 | 0.0095215 | 0.0095215 | 0.0 | 3.88 Comm | 0.0083318 | 0.0083318 | 0.0083318 | 0.0 | 3.40 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.15 Other | | 0.02525 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343828 -389.00544 -389.00544 -125.97639 -75.796402 -66.91548 -235.21729 -389.00544 0 1343900 -389.00669 -389.00669 -0.64593205 -1.8633861 1.0517203 -1.1261304 -389.00669 0 1344000 -389.0067 -389.0067 0.46661149 -0.019813833 0.19882749 1.2208208 -389.0067 0 1344100 -389.0067 -389.0067 0.39660395 -0.22113334 0.4654063 0.94553889 -389.0067 0 1344200 -389.0067 -389.0067 -0.010046532 -0.030261433 -0.0078614789 0.0079833159 -389.0067 0 1344300 -389.0067 -389.0067 -0.0029758769 -0.0080312511 -0.0039256681 0.0030292885 -389.0067 0 1344400 -389.0067 -389.0067 -6.3910069e-05 -0.00064736517 -9.5931868e-05 0.00055156684 -389.0067 0 1344500 -389.0067 -389.0067 5.0194454e-07 1.3926783e-05 -4.1512049e-05 2.9091099e-05 -389.0067 0 1344600 -389.0067 -389.0067 3.9123475e-09 -3.0872335e-08 2.6422409e-08 1.6186968e-08 -389.0067 0 1344667 -389.0067 -389.0067 8.6486966e-08 8.2144334e-08 6.8248166e-08 1.090684e-07 -389.0067 0 Loop time of 0.50879 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005437594 -389.006698279 -389.006698279 Force two-norm initial, final = 0.326894 1.82046e-10 Force max component initial, final = 0.279724 1.29702e-10 Final line search alpha, max atom move = 1 1.29702e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4228 | 0.4228 | 0.4228 | 0.0 | 83.10 Neigh | 0.014921 | 0.014921 | 0.014921 | 0.0 | 2.93 Comm | 0.01705 | 0.01705 | 0.01705 | 0.0 | 3.35 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.14 Other | | 0.05316 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344667 -389.06156 -389.06156 -166.85382 -97.102923 -91.1182 -312.34035 -389.06156 0 1344700 -389.06343 -389.06343 -3.2096233 -3.8629089 -3.3421577 -2.4238034 -389.06343 0 1344800 -389.06352 -389.06352 -0.21005768 -0.26720109 -0.08936853 -0.27360344 -389.06352 0 1344900 -389.06352 -389.06352 -0.7774271 -1.123629 -0.10010738 -1.1085449 -389.06352 0 1345000 -389.06352 -389.06352 -0.39874483 -0.41254931 -0.44733609 -0.3363491 -389.06352 0 1345100 -389.06352 -389.06352 -0.050485699 0.1679252 -0.21604598 -0.10333631 -389.06352 0 1345200 -389.06352 -389.06352 0.0083843582 0.082363296 -0.032511348 -0.024698874 -389.06352 0 1345300 -389.06352 -389.06352 0.048300985 0.016782043 0.099099741 0.029021171 -389.06352 0 1345400 -389.06352 -389.06352 -0.00060568186 -0.0022392984 -0.001223464 0.0016457168 -389.06352 0 1345500 -389.06352 -389.06352 2.340371e-06 -1.592248e-05 -0.00011089343 0.00013383702 -389.06352 0 1345600 -389.06352 -389.06352 1.3108658e-07 1.5955459e-07 1.3889061e-07 9.481454e-08 -389.06352 0 1345658 -389.06352 -389.06352 9.4584781e-09 1.0120984e-08 7.6460787e-09 1.0608372e-08 -389.06352 0 Loop time of 0.600788 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061555436 -389.063517227 -389.063517227 Force two-norm initial, final = 0.428596 2.74928e-11 Force max component initial, final = 0.371357 1.26126e-11 Final line search alpha, max atom move = 1 1.26126e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50145 | 0.50145 | 0.50145 | 0.0 | 83.47 Neigh | 0.01393 | 0.01393 | 0.01393 | 0.0 | 2.32 Comm | 0.020398 | 0.020398 | 0.020398 | 0.0 | 3.40 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.14 Other | | 0.06403 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 46 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345658 -389.12592 -389.12592 -223.0253 -127.06033 -101.76544 -440.25015 -389.12592 0 1345700 -389.12883 -389.12883 -6.3445776 2.0671485 0.64381212 -21.744693 -389.12883 0 1345800 -389.12892 -389.12892 4.9394315 13.253402 0.5167119 1.0481803 -389.12892 0 1345900 -389.12892 -389.12892 -0.23144785 0.21621552 -0.6290541 -0.28150498 -389.12892 0 1346000 -389.12892 -389.12892 -0.26076109 -0.76961962 -0.135904 0.12324034 -389.12892 0 1346100 -389.12892 -389.12892 0.0017921907 0.001927528 0.0020605335 0.0013885105 -389.12892 0 1346200 -389.12892 -389.12892 2.5303304e-05 -0.00017000399 0.00034610785 -0.00010019396 -389.12892 0 1346300 -389.12892 -389.12892 1.6950392e-07 3.4775518e-07 2.8190187e-07 -1.2114531e-07 -389.12892 0 1346379 -389.12892 -389.12892 -2.1365535e-07 1.2101621e-08 -4.8530295e-07 -1.6776472e-07 -389.12892 0 Loop time of 0.461878 on 1 procs for 721 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.125921901 -389.128922118 -389.128922118 Force two-norm initial, final = 0.583 6.11732e-10 Force max component initial, final = 0.523278 5.76572e-10 Final line search alpha, max atom move = 1 5.76572e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37135 | 0.37135 | 0.37135 | 0.0 | 80.40 Neigh | 0.026314 | 0.026314 | 0.026314 | 0.0 | 5.70 Comm | 0.016281 | 0.016281 | 0.016281 | 0.0 | 3.52 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.13 Other | | 0.04722 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346379 -389.19489 -389.19489 -224.20181 -110.67117 -74.288488 -487.64577 -389.19489 0 1346400 -389.1978 -389.1978 -52.403649 -22.933261 -16.9227 -117.35499 -389.1978 0 1346500 -389.19823 -389.19823 5.1670731 7.8211858 3.1412232 4.5388104 -389.19823 0 1346600 -389.19824 -389.19824 5.9924815 10.855076 2.9480193 4.1743489 -389.19824 0 1346700 -389.19824 -389.19824 -1.1601586 -0.08925455 0.68559247 -4.0768136 -389.19824 0 1346800 -389.19825 -389.19825 0.32076069 0.56564461 0.12350067 0.2731368 -389.19825 0 1346900 -389.19825 -389.19825 0.27377692 -0.005166325 0.66034631 0.16615076 -389.19825 0 1347000 -389.19825 -389.19825 0.29645641 0.5855739 0.056524204 0.24727114 -389.19825 0 1347100 -389.19825 -389.19825 -0.025832586 -0.023020131 -0.035326385 -0.019151243 -389.19825 0 1347200 -389.19825 -389.19825 -0.00017712554 -0.001701334 0.00021753681 0.00095242058 -389.19825 0 1347300 -389.19825 -389.19825 -3.1788108e-05 -3.0624083e-05 -3.438154e-05 -3.0358701e-05 -389.19825 0 1347395 -389.19825 -389.19825 2.8488154e-06 3.4307426e-06 2.3979351e-06 2.7177686e-06 -389.19825 0 Loop time of 0.653833 on 1 procs for 1016 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.194889095 -389.198247867 -389.198247867 Force two-norm initial, final = 0.626386 6.58282e-09 Force max component initial, final = 0.579389 4.0745e-09 Final line search alpha, max atom move = 1 4.0745e-09 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52434 | 0.52434 | 0.52434 | 0.0 | 80.19 Neigh | 0.038201 | 0.038201 | 0.038201 | 0.0 | 5.84 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 3.54 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.13 Other | | 0.06709 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 116 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347395 -389.26099 -389.26099 -219.96645 -109.43839 -44.654504 -505.80645 -389.26099 0 1347400 -389.26317 -389.26317 90.781531 2.2062781 -97.002061 367.14038 -389.26317 0 1347500 -389.26445 -389.26445 0.69667815 -1.9917887 3.3439576 0.73786552 -389.26445 0 1347600 -389.26445 -389.26445 0.52811841 -1.0585903 1.219686 1.4232595 -389.26445 0 1347700 -389.26445 -389.26445 0.019319254 -0.0070232076 0.021441848 0.043539121 -389.26445 0 1347800 -389.26445 -389.26445 0.056804724 0.043598299 0.047050064 0.079765809 -389.26445 0 1347900 -389.26445 -389.26445 0.0017327662 0.0013797261 0.002853983 0.00096458945 -389.26445 0 1348000 -389.26445 -389.26445 5.2368635e-05 7.3787785e-05 4.1255919e-05 4.2062201e-05 -389.26445 0 1348100 -389.26445 -389.26445 1.3182436e-09 -1.6181313e-07 2.2500617e-07 -5.9238302e-08 -389.26445 0 1348171 -389.26445 -389.26445 1.8132604e-09 7.1816464e-10 6.6191829e-09 -1.8975664e-09 -389.26445 0 Loop time of 0.490411 on 1 procs for 776 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26098822 -389.264454042 -389.264454042 Force two-norm initial, final = 0.641791 9.85342e-12 Force max component initial, final = 0.600743 7.85774e-12 Final line search alpha, max atom move = 1 7.85774e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39851 | 0.39851 | 0.39851 | 0.0 | 81.26 Neigh | 0.022288 | 0.022288 | 0.022288 | 0.0 | 4.54 Comm | 0.017302 | 0.017302 | 0.017302 | 0.0 | 3.53 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.13 Other | | 0.05152 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 65 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348171 -389.31764 -389.31764 -198.98962 -95.128541 -16.290759 -485.54957 -389.31764 0 1348200 -389.3204 -389.3204 -13.79479 -1.3318283 -28.721158 -11.331382 -389.3204 0 1348300 -389.32075 -389.32075 -1.7622664 -2.011091 6.5526996 -9.8284077 -389.32075 0 1348400 -389.32075 -389.32075 0.062694478 0.38341922 -0.023312057 -0.17202373 -389.32075 0 1348500 -389.32075 -389.32075 0.023163776 0.039975942 -0.0018206225 0.031336009 -389.32075 0 1348600 -389.32075 -389.32075 0.00020119039 6.0133216e-05 0.00034313991 0.00020029804 -389.32075 0 1348700 -389.32075 -389.32075 4.6351358e-09 -8.2795866e-09 1.1207232e-08 1.0977762e-08 -389.32075 0 1348785 -389.32075 -389.32075 1.9224816e-09 -8.0221098e-10 3.6799371e-09 2.8897187e-09 -389.32075 0 Loop time of 0.397606 on 1 procs for 614 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317636127 -389.320754252 -389.320754252 Force two-norm initial, final = 0.609692 6.94781e-12 Force max component initial, final = 0.576472 4.36693e-12 Final line search alpha, max atom move = 1 4.36693e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31685 | 0.31685 | 0.31685 | 0.0 | 79.69 Neigh | 0.024849 | 0.024849 | 0.024849 | 0.0 | 6.25 Comm | 0.014297 | 0.014297 | 0.014297 | 0.0 | 3.60 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.15 Other | | 0.04093 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348785 -389.35842 -389.35842 -190.29528 -111.06298 -4.7787304 -455.04414 -389.35842 0 1348800 -389.36045 -389.36045 -16.680816 -13.314932 -19.069748 -17.657768 -389.36045 0 1348900 -389.36088 -389.36088 -11.145345 -23.500761 -6.0654769 -3.869796 -389.36088 0 1349000 -389.3609 -389.3609 -5.381419 -2.8211252 -11.055277 -2.2678547 -389.3609 0 1349100 -389.36092 -389.36092 -3.3866195 -0.10083229 -2.6595999 -7.3994263 -389.36092 0 1349200 -389.36093 -389.36093 2.0241724 5.982354 -0.17057378 0.26073692 -389.36093 0 1349300 -389.36094 -389.36094 0.68352939 -0.28279833 0.57953967 1.7538468 -389.36094 0 1349400 -389.36094 -389.36094 1.0834865 -0.55569796 1.6691758 2.1369815 -389.36094 0 1349500 -389.36094 -389.36094 -0.3437567 -0.23578566 -0.64634299 -0.14914144 -389.36094 0 1349600 -389.36094 -389.36094 0.044579905 0.26385562 0.074662891 -0.20477879 -389.36094 0 1349700 -389.36094 -389.36094 0.057144636 0.077314185 0.054736883 0.039382841 -389.36094 0 1349737 -389.36094 -389.36094 -0.018975857 -0.02463583 -0.0078346055 -0.024457135 -389.36094 0 Loop time of 0.655247 on 1 procs for 952 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358420663 -389.360937757 -389.360937757 Force two-norm initial, final = 0.573374 4.39676e-05 Force max component initial, final = 0.540068 2.92271e-05 Final line search alpha, max atom move = 1 2.92271e-05 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50945 | 0.50945 | 0.50945 | 0.0 | 77.75 Neigh | 0.054279 | 0.054279 | 0.054279 | 0.0 | 8.28 Comm | 0.023971 | 0.023971 | 0.023971 | 0.0 | 3.66 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.13 Other | | 0.0665 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14677 ave 14677 max 14677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14677 Ave neighs/atom = 126.526 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349737 -389.37369 -389.37369 -69.449583 -57.331102 23.857146 -174.87479 -389.37369 0 1349800 -389.37389 -389.37389 5.373789 2.0196057 2.0996492 12.002112 -389.37389 0 1349900 -389.37392 -389.37392 0.21108857 0.27073523 0.19504575 0.16748473 -389.37392 0 1350000 -389.37392 -389.37392 0.18346942 -0.051124784 0.34091802 0.26061502 -389.37392 0 1350100 -389.37392 -389.37392 0.0083099774 0.0041000506 0.0063804103 0.014449471 -389.37392 0 1350200 -389.37392 -389.37392 4.4239049e-07 4.7444681e-05 -8.4966661e-06 -3.7620843e-05 -389.37392 0 1350300 -389.37392 -389.37392 -1.9777255e-06 -2.178693e-06 -1.9989589e-06 -1.7555246e-06 -389.37392 0 1350313 -389.37392 -389.37392 1.4133652e-07 9.1667674e-07 -5.5566784e-07 6.300066e-08 -389.37392 0 Loop time of 0.374816 on 1 procs for 576 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37369143 -389.373919838 -389.373919838 Force two-norm initial, final = 0.223102 1.34671e-09 Force max component initial, final = 0.207483 1.08749e-09 Final line search alpha, max atom move = 1 1.08749e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30025 | 0.30025 | 0.30025 | 0.0 | 80.11 Neigh | 0.02231 | 0.02231 | 0.02231 | 0.0 | 5.95 Comm | 0.013203 | 0.013203 | 0.013203 | 0.0 | 3.52 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.13 Other | | 0.03844 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350313 -389.34936 -389.34936 102.52843 43.342501 62.51997 201.72283 -389.34936 0 1350400 -389.35022 -389.35022 -4.1064898 -5.5183715 -3.2966321 -3.504466 -389.35022 0 1350500 -389.35022 -389.35022 -0.0040515738 -0.0055379098 -0.018718864 0.012102052 -389.35022 0 1350600 -389.35022 -389.35022 0.0014397578 0.0016905209 0.0012407558 0.0013879967 -389.35022 0 1350633 -389.35022 -389.35022 0.00022718363 6.0686638e-05 0.00012994229 0.00049092197 -389.35022 0 Loop time of 0.214601 on 1 procs for 320 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349362473 -389.350223832 -389.350223832 Force two-norm initial, final = 0.277873 8.73865e-07 Force max component initial, final = 0.239313 5.82382e-07 Final line search alpha, max atom move = 1 5.82382e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17089 | 0.17089 | 0.17089 | 0.0 | 79.63 Neigh | 0.013666 | 0.013666 | 0.013666 | 0.0 | 6.37 Comm | 0.0077162 | 0.0077162 | 0.0077162 | 0.0 | 3.60 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.13 Other | | 0.02201 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350633 -389.29093 -389.29093 246.00071 148.52944 99.047113 490.42558 -389.29093 0 1350700 -389.29449 -389.29449 -15.804576 -32.414737 -5.8353931 -9.1635976 -389.29449 0 1350800 -389.29455 -389.29455 0.71864912 0.55021108 1.4025285 0.20320782 -389.29455 0 1350900 -389.29455 -389.29455 1.1770851 0.61248595 1.9696158 0.94915365 -389.29455 0 1351000 -389.29455 -389.29455 0.33273556 0.76526505 0.76747079 -0.53452916 -389.29455 0 1351100 -389.29455 -389.29455 0.028789691 0.21154419 0.0074411337 -0.13261625 -389.29455 0 1351162 -389.29455 -389.29455 0.0014203219 0.0067745797 0.00061020329 -0.0031238172 -389.29455 0 Loop time of 0.328695 on 1 procs for 529 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290927105 -389.294552352 -389.294552352 Force two-norm initial, final = 0.658079 1.59177e-05 Force max component initial, final = 0.581895 8.04162e-06 Final line search alpha, max atom move = 1 8.04162e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26948 | 0.26948 | 0.26948 | 0.0 | 81.99 Neigh | 0.01284 | 0.01284 | 0.01284 | 0.0 | 3.91 Comm | 0.011523 | 0.011523 | 0.011523 | 0.0 | 3.51 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.15 Other | | 0.03428 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351162 -389.208 -389.208 279.96574 158.76829 87.333654 593.79527 -389.208 0 1351200 -389.21297 -389.21297 4.6094223 7.7628142 7.5939606 -1.528508 -389.21297 0 1351300 -389.21315 -389.21315 0.99261036 1.8103162 -1.0624266 2.2299414 -389.21315 0 1351400 -389.21315 -389.21315 1.6092708 1.3924002 0.65214561 2.7832665 -389.21315 0 1351500 -389.21315 -389.21315 0.38876774 0.35456481 0.63348067 0.17825773 -389.21315 0 1351600 -389.21315 -389.21315 0.0015290901 0.002398163 -0.0042762691 0.0064653763 -389.21315 0 1351700 -389.21315 -389.21315 -3.9489337e-05 0.00013603439 -0.00046824707 0.00021374467 -389.21315 0 1351794 -389.21315 -389.21315 -1.417679e-05 -0.00015646237 -7.4033764e-06 0.00012133537 -389.21315 0 Loop time of 0.421028 on 1 procs for 632 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208001692 -389.213152167 -389.213152167 Force two-norm initial, final = 0.783648 2.37141e-07 Force max component initial, final = 0.704762 1.85793e-07 Final line search alpha, max atom move = 1 1.85793e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33247 | 0.33247 | 0.33247 | 0.0 | 78.97 Neigh | 0.028913 | 0.028913 | 0.028913 | 0.0 | 6.87 Comm | 0.015388 | 0.015388 | 0.015388 | 0.0 | 3.65 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.15 Other | | 0.04356 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351794 -389.10923 -389.10923 304.95836 142.0567 88.426592 684.3918 -389.10923 0 1351800 -389.11401 -389.11401 25.587913 16.431456 23.776203 36.55608 -389.11401 0 1351900 -389.11559 -389.11559 1.1469562 -1.1096341 3.4495404 1.1009622 -389.11559 0 1352000 -389.1156 -389.1156 2.0377818 1.988824 2.9370583 1.187463 -389.1156 0 1352100 -389.1156 -389.1156 2.1640105 2.3083995 3.0665203 1.1171118 -389.1156 0 1352200 -389.11561 -389.11561 0.49735823 1.1037651 -0.090448179 0.47875779 -389.11561 0 1352300 -389.11561 -389.11561 0.36173866 0.59319083 0.53010177 -0.038076629 -389.11561 0 1352400 -389.11561 -389.11561 0.29669947 0.034029486 0.72164794 0.13442099 -389.11561 0 1352500 -389.11561 -389.11561 0.0039383142 0.0087693316 0.0069209565 -0.0038753455 -389.11561 0 1352600 -389.11561 -389.11561 -0.00682178 -0.0061543166 -0.0067059126 -0.0076051107 -389.11561 0 1352700 -389.11561 -389.11561 1.0635213e-06 2.4527786e-06 -2.1528843e-06 2.8906697e-06 -389.11561 0 1352800 -389.11561 -389.11561 -4.5646231e-08 -3.9680209e-08 -4.6462416e-08 -5.0796068e-08 -389.11561 0 1352852 -389.11561 -389.11561 5.8974998e-09 1.022509e-08 -8.342416e-09 1.5809825e-08 -389.11561 0 Loop time of 0.700496 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109234957 -389.115607678 -389.115607678 Force two-norm initial, final = 0.885359 2.45656e-11 Force max component initial, final = 0.812589 1.87687e-11 Final line search alpha, max atom move = 1 1.87687e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57256 | 0.57256 | 0.57256 | 0.0 | 81.74 Neigh | 0.026115 | 0.026115 | 0.026115 | 0.0 | 3.73 Comm | 0.024638 | 0.024638 | 0.024638 | 0.0 | 3.52 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.03 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.14 Other | | 0.07602 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352852 -389.00438 -389.00438 346.24671 172.07134 102.71965 763.94913 -389.00438 0 1352900 -389.01178 -389.01178 9.5298533 2.9248302 13.624244 12.040486 -389.01178 0 1353000 -389.0119 -389.0119 3.8468199 11.059142 0.95732991 -0.47601241 -389.0119 0 1353100 -389.01193 -389.01193 4.7013963 -2.9016656 6.7541956 10.251659 -389.01193 0 1353200 -389.01195 -389.01195 3.0593229 -1.1704011 7.9306547 2.417715 -389.01195 0 1353300 -389.01198 -389.01198 -0.95550055 -0.61264528 -1.0459164 -1.20794 -389.01198 0 1353400 -389.01198 -389.01198 -0.3229816 -0.44642505 -0.17146729 -0.35105245 -389.01198 0 1353500 -389.01198 -389.01198 -0.1395314 -0.16794118 -0.086864874 -0.16378815 -389.01198 0 1353600 -389.01198 -389.01198 -0.0092518068 0.080970933 -0.1124649 0.0037385497 -389.01198 0 1353700 -389.01198 -389.01198 -0.00024588953 -0.00031995742 0.0012787517 -0.0016964629 -389.01198 0 1353800 -389.01198 -389.01198 -1.8576707e-06 -3.7902399e-07 -1.9446862e-06 -3.2493018e-06 -389.01198 0 1353848 -389.01198 -389.01198 -9.2210337e-10 3.2246097e-08 -1.0682814e-07 7.1815734e-08 -389.01198 0 Loop time of 0.677773 on 1 procs for 996 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004375064 -389.011978597 -389.011978597 Force two-norm initial, final = 0.986128 5.47401e-10 Force max component initial, final = 0.907445 1.47104e-10 Final line search alpha, max atom move = 1 1.47104e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50634 | 0.50634 | 0.50634 | 0.0 | 74.71 Neigh | 0.079079 | 0.079079 | 0.079079 | 0.0 | 11.67 Comm | 0.025879 | 0.025879 | 0.025879 | 0.0 | 3.82 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.13 Other | | 0.06544 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 230 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353848 -388.90363 -388.90363 389.16068 237.0138 126.1501 804.31814 -388.90363 0 1353900 -388.91153 -388.91153 -5.7291005 14.558117 -32.17277 0.42735182 -388.91153 0 1354000 -388.91184 -388.91184 2.0827839 0.53768247 4.1967821 1.5138873 -388.91184 0 1354100 -388.91184 -388.91184 2.7282971 0.66277525 2.3735454 5.1485706 -388.91184 0 1354200 -388.91185 -388.91185 0.6021498 -4.3028986 0.25320941 5.8561386 -388.91185 0 1354300 -388.91185 -388.91185 -0.3939198 -0.30441848 -0.32659666 -0.55074426 -388.91185 0 1354400 -388.91185 -388.91185 -0.039395386 0.0011493995 -0.071802347 -0.047533212 -388.91185 0 1354500 -388.91185 -388.91185 -0.085791089 -0.083257847 -0.066060735 -0.10805469 -388.91185 0 1354600 -388.91185 -388.91185 -0.10091324 -0.071766217 -0.057099751 -0.17387377 -388.91185 0 1354700 -388.91185 -388.91185 0.00049609584 -0.006146252 -0.0075826893 0.015217229 -388.91185 0 1354800 -388.91185 -388.91185 0.00093150802 0.0011693447 0.00085698163 0.00076819778 -388.91185 0 1354900 -388.91185 -388.91185 3.192941e-05 0.00035219034 -4.4550551e-05 -0.00021185156 -388.91185 0 1355000 -388.91185 -388.91185 -9.2491698e-07 -4.3691522e-07 -1.1740642e-06 -1.1637715e-06 -388.91185 0 1355100 -388.91185 -388.91185 2.9097385e-09 3.4920721e-09 7.3435579e-09 -2.1064147e-09 -388.91185 0 1355106 -388.91185 -388.91185 1.3945991e-09 1.682077e-09 9.5296744e-10 1.548753e-09 -388.91185 0 Loop time of 0.741223 on 1 procs for 1258 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.903630423 -388.911851534 -388.911851534 Force two-norm initial, final = 1.05247 4.01458e-12 Force max component initial, final = 0.955918 2.00043e-12 Final line search alpha, max atom move = 1 2.00043e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61436 | 0.61436 | 0.61436 | 0.0 | 82.89 Neigh | 0.020254 | 0.020254 | 0.020254 | 0.0 | 2.73 Comm | 0.025711 | 0.025711 | 0.025711 | 0.0 | 3.47 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.14 Other | | 0.07964 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355106 -388.81369 -388.81369 385.11165 254.31311 125.13164 775.89019 -388.81369 0 1355200 -388.82136 -388.82136 -12.923081 -8.6999464 -16.890629 -13.178668 -388.82136 0 1355300 -388.82155 -388.82155 0.22251329 0.13245779 0.50344875 0.031633312 -388.82155 0 1355400 -388.82155 -388.82155 0.012808213 0.010295153 0.0088099644 0.01931952 -388.82155 0 1355500 -388.82155 -388.82155 0.0028473533 0.003164637 0.0030053577 0.0023720652 -388.82155 0 1355600 -388.82155 -388.82155 2.5514245e-08 -1.6012431e-07 3.1450483e-07 -7.7837782e-08 -388.82155 0 1355700 -388.82155 -388.82155 2.3916959e-08 6.4671761e-08 3.7392809e-08 -3.0313692e-08 -388.82155 0 1355733 -388.82155 -388.82155 1.1996369e-08 7.2512623e-09 8.502823e-09 2.0235022e-08 -388.82155 0 Loop time of 0.397473 on 1 procs for 627 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.813687695 -388.821549231 -388.821549231 Force two-norm initial, final = 1.02181 2.84051e-11 Force max component initial, final = 0.922727 2.40635e-11 Final line search alpha, max atom move = 1 2.40635e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31234 | 0.31234 | 0.31234 | 0.0 | 78.58 Neigh | 0.029195 | 0.029195 | 0.029195 | 0.0 | 7.35 Comm | 0.01455 | 0.01455 | 0.01455 | 0.0 | 3.66 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.13 Other | | 0.04076 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 92 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355733 -388.8665 -388.8665 -210.8485 -52.483308 -159.28151 -420.78069 -388.8665 0 1355800 -388.86885 -388.86885 22.481037 -8.377915 43.530497 32.290528 -388.86885 0 1355900 -388.86893 -388.86893 1.4787651 2.262427 0.73835642 1.4355119 -388.86893 0 1356000 -388.86893 -388.86893 -0.35846704 -0.37313955 -0.39529589 -0.30696566 -388.86893 0 1356100 -388.86893 -388.86893 0.00099771752 0.0023980699 -0.00017996835 0.00077505102 -388.86893 0 1356200 -388.86893 -388.86893 -7.772188e-08 6.5548876e-06 -5.8152184e-06 -9.7283492e-07 -388.86893 0 1356300 -388.86893 -388.86893 2.7849239e-08 2.2340978e-08 2.109349e-08 4.011325e-08 -388.86893 0 1356351 -388.86893 -388.86893 5.3519538e-10 8.2065521e-10 3.0037679e-10 4.8455414e-10 -388.86893 0 Loop time of 0.376881 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866495367 -388.86892652 -388.86892652 Force two-norm initial, final = 0.556717 1.71357e-12 Force max component initial, final = 0.500755 9.76132e-13 Final line search alpha, max atom move = 1 9.76132e-13 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30331 | 0.30331 | 0.30331 | 0.0 | 80.48 Neigh | 0.021451 | 0.021451 | 0.021451 | 0.0 | 5.69 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 3.53 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.14 Other | | 0.03822 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 70 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356351 -388.78547 -388.78547 346.49422 222.92535 117.92141 698.63589 -388.78547 0 1356400 -388.79159 -388.79159 -15.503314 42.885315 -45.432709 -43.96255 -388.79159 0 1356500 -388.79187 -388.79187 -8.2431566 -12.948958 -5.4837163 -6.2967957 -388.79187 0 1356600 -388.79188 -388.79188 -2.4352362 -2.6957924 -1.1146306 -3.4952857 -388.79188 0 1356700 -388.79188 -388.79188 -0.83363557 -0.18073077 -1.1793419 -1.1408341 -388.79188 0 1356800 -388.79188 -388.79188 0.040866015 0.018123946 0.063155024 0.041319074 -388.79188 0 1356900 -388.79188 -388.79188 -0.00053027933 0.0069459753 -0.0067145097 -0.0018223036 -388.79188 0 1356913 -388.79188 -388.79188 -0.00073446292 -0.00076899059 -0.00073144327 -0.00070295488 -388.79188 0 Loop time of 0.360372 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.785472695 -388.791882244 -388.791882244 Force two-norm initial, final = 0.916576 1.83175e-06 Force max component initial, final = 0.83109 9.15282e-07 Final line search alpha, max atom move = 1 9.15282e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2782 | 0.2782 | 0.2782 | 0.0 | 77.20 Neigh | 0.034644 | 0.034644 | 0.034644 | 0.0 | 9.61 Comm | 0.013001 | 0.013001 | 0.013001 | 0.0 | 3.61 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.14 Other | | 0.03395 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356913 -388.7261 -388.7261 299.55025 208.78858 94.041898 595.82026 -388.7261 0 1357000 -388.73104 -388.73104 -17.122231 -41.927858 -41.820993 32.382159 -388.73104 0 1357100 -388.73106 -388.73106 -5.1953025 -6.4779901 -4.1225075 -4.9854098 -388.73106 0 1357200 -388.73107 -388.73107 -1.4620007 -1.38564 -0.94201367 -2.0583486 -388.73107 0 1357300 -388.73107 -388.73107 0.88145643 1.0864913 1.3061672 0.25171078 -388.73107 0 1357400 -388.73107 -388.73107 0.35843124 0.26463666 0.58702074 0.22363631 -388.73107 0 1357500 -388.73107 -388.73107 0.43152405 -0.30475951 0.9992422 0.60008946 -388.73107 0 1357600 -388.73107 -388.73107 0.24647895 0.13923982 0.16685086 0.43334617 -388.73107 0 1357700 -388.73107 -388.73107 0.0046584423 0.00076122766 -0.031910785 0.045124884 -388.73107 0 1357800 -388.73107 -388.73107 0.0010667482 0.00084489653 0.0016254259 0.0007299221 -388.73107 0 1357811 -388.73107 -388.73107 -9.2656416e-06 -3.255779e-08 -7.4829983e-06 -2.0281369e-05 -388.73107 0 Loop time of 0.568961 on 1 procs for 898 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.726101621 -388.731073774 -388.731073774 Force two-norm initial, final = 0.786769 8.50965e-08 Force max component initial, final = 0.709232 2.41403e-08 Final line search alpha, max atom move = 1 2.41403e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4688 | 0.4688 | 0.4688 | 0.0 | 82.40 Neigh | 0.025385 | 0.025385 | 0.025385 | 0.0 | 4.46 Comm | 0.018515 | 0.018515 | 0.018515 | 0.0 | 3.25 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.14 Other | | 0.05529 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357811 -388.68248 -388.68248 244.70095 209.65422 57.97083 466.47779 -388.68248 0 1357900 -388.68591 -388.68591 4.2694977 -3.2521675 9.5854181 6.4752426 -388.68591 0 1358000 -388.68592 -388.68592 1.8337286 1.3044304 2.8800666 1.3166888 -388.68592 0 1358100 -388.68592 -388.68592 2.2144734 2.8055304 2.2576193 1.5802705 -388.68592 0 1358200 -388.68592 -388.68592 -0.4451113 -0.21208258 -1.2561049 0.13285361 -388.68592 0 1358300 -388.68592 -388.68592 -0.30054707 -0.26861179 -0.12242657 -0.51060285 -388.68592 0 1358400 -388.68592 -388.68592 -0.035690121 0.0023816694 -0.036837679 -0.072614353 -388.68592 0 1358471 -388.68592 -388.68592 0.042358414 0.060907474 0.039024482 0.027143288 -388.68592 0 Loop time of 0.428843 on 1 procs for 660 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682481377 -388.685924237 -388.685924237 Force two-norm initial, final = 0.633174 0.000134885 Force max component initial, final = 0.555587 7.25657e-05 Final line search alpha, max atom move = 1 7.25657e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34299 | 0.34299 | 0.34299 | 0.0 | 79.98 Neigh | 0.026493 | 0.026493 | 0.026493 | 0.0 | 6.18 Comm | 0.015246 | 0.015246 | 0.015246 | 0.0 | 3.56 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.16 Other | | 0.04332 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358471 -388.65484 -388.65484 181.9931 202.63689 23.142973 320.19945 -388.65484 0 1358500 -388.65663 -388.65663 -5.5525848 13.518393 -19.314773 -10.861374 -388.65663 0 1358600 -388.65679 -388.65679 4.1240653 4.8961061 0.94728663 6.5288031 -388.65679 0 1358700 -388.65679 -388.65679 1.3840878 0.48664282 1.9887713 1.6768493 -388.65679 0 1358800 -388.65679 -388.65679 0.86567793 -0.30483418 1.4695934 1.4322746 -388.65679 0 1358900 -388.6568 -388.6568 0.14214526 0.32557037 -0.60793293 0.70879832 -388.6568 0 1359000 -388.6568 -388.6568 -0.10629329 -0.075396182 -0.2597272 0.016243519 -388.6568 0 1359100 -388.6568 -388.6568 -0.014257688 0.030277796 -0.062002703 -0.011048156 -388.6568 0 1359200 -388.6568 -388.6568 0.079999732 0.088481872 0.074705167 0.076812157 -388.6568 0 1359300 -388.6568 -388.6568 0.00031645077 0.0012956228 -0.002796054 0.0024497835 -388.6568 0 1359361 -388.6568 -388.6568 -3.6570161e-07 2.3503678e-06 -6.4821284e-07 -2.7992597e-06 -388.6568 0 Loop time of 0.538505 on 1 procs for 890 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654837205 -388.6567972 -388.6567972 Force two-norm initial, final = 0.466111 1.61276e-08 Force max component initial, final = 0.381558 3.71073e-09 Final line search alpha, max atom move = 1 3.71073e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44567 | 0.44567 | 0.44567 | 0.0 | 82.76 Neigh | 0.017645 | 0.017645 | 0.017645 | 0.0 | 3.28 Comm | 0.018436 | 0.018436 | 0.018436 | 0.0 | 3.42 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.14 Other | | 0.05588 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359361 -388.64145 -388.64145 110.51298 139.26631 1.1909619 191.08168 -388.64145 0 1359400 -388.64213 -388.64213 -1.7953044 -27.336789 23.160342 -1.2094669 -388.64213 0 1359500 -388.64219 -388.64219 0.72516859 -1.0647931 2.1649616 1.0753372 -388.64219 0 1359600 -388.64219 -388.64219 1.5783705 0.97916182 2.1286939 1.6272558 -388.64219 0 1359700 -388.64219 -388.64219 1.0911662 1.3772537 0.62222174 1.2740231 -388.64219 0 1359800 -388.64219 -388.64219 -0.0042878825 -0.034160196 -0.0076566687 0.028953217 -388.64219 0 1359900 -388.64219 -388.64219 -0.00031528694 -0.00090961492 0.0010179584 -0.0010542043 -388.64219 0 1360000 -388.64219 -388.64219 -3.1464862e-06 -4.6273562e-05 6.0073409e-05 -2.3239306e-05 -388.64219 0 1360100 -388.64219 -388.64219 -2.150315e-07 -8.4620076e-07 -1.0707722e-06 1.2718785e-06 -388.64219 0 1360200 -388.64219 -388.64219 6.6720421e-08 5.8772826e-08 8.1607466e-08 5.9780971e-08 -388.64219 0 1360215 -388.64219 -388.64219 -1.8302445e-09 -2.9260105e-09 5.1251634e-09 -7.6898865e-09 -388.64219 0 Loop time of 0.500945 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641448413 -388.642188399 -388.642188399 Force two-norm initial, final = 0.288596 1.50156e-11 Force max component initial, final = 0.227792 9.16704e-12 Final line search alpha, max atom move = 1 9.16704e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42258 | 0.42258 | 0.42258 | 0.0 | 84.36 Neigh | 0.0072563 | 0.0072563 | 0.0072563 | 0.0 | 1.45 Comm | 0.016869 | 0.016869 | 0.016869 | 0.0 | 3.37 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.15 Other | | 0.05334 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14552 Ave neighs/atom = 125.448 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360215 -388.63896 -388.63896 50.536457 69.701242 -6.3375916 88.245721 -388.63896 0 1360300 -388.63908 -388.63908 3.4864139 2.1964555 6.6935698 1.5692163 -388.63908 0 1360400 -388.63908 -388.63908 -0.7128042 -0.59512829 -1.0413571 -0.50192721 -388.63908 0 1360500 -388.63908 -388.63908 -0.20427195 -0.13723582 -0.027312585 -0.44826745 -388.63908 0 1360600 -388.63908 -388.63908 -0.001285611 -0.012506396 0.0035136461 0.0051359168 -388.63908 0 1360700 -388.63908 -388.63908 -0.00029568738 -0.00044681011 -0.00020168407 -0.00023856797 -388.63908 0 1360800 -388.63908 -388.63908 -9.4581059e-05 -8.0872849e-05 -0.0001126126 -9.0257733e-05 -388.63908 0 1360900 -388.63908 -388.63908 -6.274239e-07 -7.566862e-07 -5.3914267e-07 -5.8644283e-07 -388.63908 0 1360912 -388.63908 -388.63908 -1.1168712e-07 -2.673072e-07 1.0868777e-08 -7.8622952e-08 -388.63908 0 Loop time of 0.459065 on 1 procs for 697 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.638956567 -388.639084307 -388.639084307 Force two-norm initial, final = 0.135841 3.72344e-10 Force max component initial, final = 0.105228 3.18769e-10 Final line search alpha, max atom move = 1 3.18769e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38962 | 0.38962 | 0.38962 | 0.0 | 84.87 Neigh | 0.0076661 | 0.0076661 | 0.0076661 | 0.0 | 1.67 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 3.24 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.14 Other | | 0.04614 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360912 -388.6457 -388.6457 -39.412301 -74.634228 -14.529011 -29.073664 -388.6457 0 1361000 -388.64578 -388.64578 1.1723621 -0.66560395 1.6402825 2.5424078 -388.64578 0 1361100 -388.64578 -388.64578 1.0727483 1.266648 0.64298477 1.3086122 -388.64578 0 1361200 -388.64578 -388.64578 1.0674043 1.4848973 0.35391424 1.3634013 -388.64578 0 1361300 -388.64578 -388.64578 -0.4312998 -0.43385032 -0.49231136 -0.36773771 -388.64578 0 1361400 -388.64578 -388.64578 -0.0021751751 0.00054989709 -0.0052881381 -0.0017872843 -388.64578 0 1361500 -388.64578 -388.64578 0.00073821525 0.00098019326 0.00076784217 0.00046661032 -388.64578 0 1361600 -388.64578 -388.64578 2.7893073e-06 3.0732923e-06 2.6194298e-06 2.6751999e-06 -388.64578 0 1361700 -388.64578 -388.64578 1.8386978e-08 2.0084549e-08 1.968489e-08 1.5391496e-08 -388.64578 0 1361711 -388.64578 -388.64578 -4.2088166e-08 1.7571138e-08 4.3198746e-08 -1.8703438e-07 -388.64578 0 Loop time of 0.500395 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645695071 -388.645780358 -388.645780358 Force two-norm initial, final = 0.100152 2.3092e-10 Force max component initial, final = 0.0890086 2.23046e-10 Final line search alpha, max atom move = 1 2.23046e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42889 | 0.42889 | 0.42889 | 0.0 | 85.71 Neigh | 0.0024607 | 0.0024607 | 0.0024607 | 0.0 | 0.49 Comm | 0.015984 | 0.015984 | 0.015984 | 0.0 | 3.19 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.14 Other | | 0.05225 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361711 -388.66351 -388.66351 -105.15202 -140.62139 -24.898471 -149.93619 -388.66351 0 1361800 -388.66426 -388.66426 2.4230244 2.3976809 0.46743684 4.4039553 -388.66426 0 1361900 -388.66427 -388.66427 0.97698203 1.7670663 1.5491776 -0.38529787 -388.66427 0 1362000 -388.66427 -388.66427 1.5753791 4.1528582 0.17206805 0.4012111 -388.66427 0 1362100 -388.66428 -388.66428 0.25910403 -0.10159146 0.32850042 0.55040314 -388.66428 0 1362200 -388.66428 -388.66428 -0.005473615 -0.0065016914 -0.0075932926 -0.0023258609 -388.66428 0 1362300 -388.66428 -388.66428 -9.627302e-06 -0.00016027379 -8.2251455e-06 0.00013961703 -388.66428 0 Loop time of 0.379919 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663506669 -388.664275536 -388.664275536 Force two-norm initial, final = 0.255516 3.67763e-07 Force max component initial, final = 0.178796 1.91098e-07 Final line search alpha, max atom move = 1 1.91098e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30816 | 0.30816 | 0.30816 | 0.0 | 81.11 Neigh | 0.020443 | 0.020443 | 0.020443 | 0.0 | 5.38 Comm | 0.012933 | 0.012933 | 0.012933 | 0.0 | 3.40 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.13 Other | | 0.03778 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362300 -388.69513 -388.69513 -186.50107 -219.12355 -45.23642 -295.14325 -388.69513 0 1362400 -388.69733 -388.69733 2.9222984 1.3345353 4.0055747 3.4267852 -388.69733 0 1362500 -388.69734 -388.69734 1.4150833 1.4498962 1.3597214 1.4356323 -388.69734 0 1362600 -388.69734 -388.69734 1.7775497 2.809565 1.8544723 0.66861183 -388.69734 0 1362700 -388.69734 -388.69734 0.093705135 0.01051802 0.19316385 0.077433536 -388.69734 0 1362800 -388.69734 -388.69734 0.14056969 0.31244005 0.32894713 -0.21967812 -388.69734 0 1362900 -388.69734 -388.69734 0.058967765 0.0016800924 0.092672955 0.082550248 -388.69734 0 1363000 -388.69734 -388.69734 0.005730222 0.0027244328 0.02299069 -0.0085244572 -388.69734 0 1363100 -388.69734 -388.69734 6.6322009e-06 8.6108039e-06 4.8672287e-06 6.4185701e-06 -388.69734 0 1363200 -388.69734 -388.69734 -8.0737353e-10 1.63923e-09 -3.6250766e-10 -3.6988429e-09 -388.69734 0 1363222 -388.69734 -388.69734 1.044086e-10 -8.8933299e-09 6.8806463e-09 2.3259094e-09 -388.69734 0 Loop time of 0.569546 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.695134926 -388.697341339 -388.697341339 Force two-norm initial, final = 0.456297 1.53416e-11 Force max component initial, final = 0.351854 1.05996e-11 Final line search alpha, max atom move = 1 1.05996e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47657 | 0.47657 | 0.47657 | 0.0 | 83.67 Neigh | 0.015388 | 0.015388 | 0.015388 | 0.0 | 2.70 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 3.27 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.15 Other | | 0.05799 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 50 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 : 1363222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363222 -388.74229 -388.74229 -218.73131 -209.10013 -61.176605 -385.91718 -388.74229 0 1363300 -388.74544 -388.74544 -0.66537742 -0.95232945 -1.2892332 0.24543043 -388.74544 0 1363400 -388.74551 -388.74551 -2.4067708 -5.6681555 0.4173393 -1.9694963 -388.74551 0 1363500 -388.74551 -388.74551 -1.1965564 -1.1052949 -2.7946052 0.31023082 -388.74551 0 1363600 -388.74551 -388.74551 -0.056610267 -0.082042082 -0.33342116 0.24563244 -388.74551 0 1363700 -388.74552 -388.74552 -0.019396102 -0.076490083 0.0090817799 0.0092199976 -388.74552 0 1363779 -388.74552 -388.74552 0.011398022 0.011636751 0.012760142 0.009797174 -388.74552 0 Loop time of 0.364509 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.74229203 -388.745515301 -388.745515301 Force two-norm initial, final = 0.548488 2.37655e-05 Force max component initial, final = 0.459869 1.51956e-05 Final line search alpha, max atom move = 1 1.51956e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29193 | 0.29193 | 0.29193 | 0.0 | 80.09 Neigh | 0.024009 | 0.024009 | 0.024009 | 0.0 | 6.59 Comm | 0.012407 | 0.012407 | 0.012407 | 0.0 | 3.40 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.14 Other | | 0.03557 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363779 -388.80344 -388.80344 -258.09569 -208.14762 -84.245896 -481.89356 -388.80344 0 1363800 -388.80737 -388.80737 14.743391 17.195865 13.628975 13.405332 -388.80737 0 1363900 -388.80793 -388.80793 -1.6721688 -19.307843 11.027967 3.2633693 -388.80793 0 1364000 -388.80793 -388.80793 -1.1698705 -1.5000184 -0.148737 -1.8608561 -388.80793 0 1364100 -388.80793 -388.80793 -0.38888339 0.07223414 -0.90508486 -0.33379945 -388.80793 0 1364200 -388.80794 -388.80794 -0.002697701 -0.0018864382 -0.0046349538 -0.001571711 -388.80794 0 1364300 -388.80794 -388.80794 5.7053359e-05 -0.0022776483 0.0013668007 0.0010820077 -388.80794 0 1364400 -388.80794 -388.80794 2.8650247e-06 -2.8447929e-05 2.9977578e-05 7.0654251e-06 -388.80794 0 1364444 -388.80794 -388.80794 2.4135036e-05 2.9498238e-05 1.3358512e-05 2.9548359e-05 -388.80794 0 Loop time of 0.40416 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803443277 -388.807935317 -388.807935317 Force two-norm initial, final = 0.659053 5.34262e-08 Force max component initial, final = 0.573962 3.51943e-08 Final line search alpha, max atom move = 1 3.51943e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33053 | 0.33053 | 0.33053 | 0.0 | 81.78 Neigh | 0.019743 | 0.019743 | 0.019743 | 0.0 | 4.88 Comm | 0.013602 | 0.013602 | 0.013602 | 0.0 | 3.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.14 Other | | 0.03959 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364444 -388.87894 -388.87894 -303.55172 -234.49919 -108.77331 -567.38266 -388.87894 0 1364500 -388.88432 -388.88432 -36.396123 -20.414787 -16.154595 -72.618987 -388.88432 0 1364600 -388.88451 -388.88451 0.912237 0.89859489 1.127829 0.71028708 -388.88451 0 1364700 -388.88452 -388.88452 -0.62623141 -1.4843029 0.66931013 -1.0637015 -388.88452 0 1364795 -388.88452 -388.88452 0.018849497 0.014595765 0.029680993 0.012271732 -388.88452 0 Loop time of 0.247215 on 1 procs for 351 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.878938776 -388.884516177 -388.884516177 Force two-norm initial, final = 0.773112 4.27225e-05 Force max component initial, final = 0.675418 3.53082e-05 Final line search alpha, max atom move = 1 3.53082e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17705 | 0.17705 | 0.17705 | 0.0 | 71.62 Neigh | 0.039066 | 0.039066 | 0.039066 | 0.0 | 15.80 Comm | 0.0094128 | 0.0094128 | 0.0094128 | 0.0 | 3.81 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.12 Other | | 0.02134 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 119 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364795 -388.96643 -388.96643 -350.12713 -251.33221 -115.90227 -683.1469 -388.96643 0 1364800 -388.97088 -388.97088 237.35977 213.34942 38.965405 459.76449 -388.97088 0 1364900 -388.97336 -388.97336 5.8541053 10.301241 4.7651209 2.4959537 -388.97336 0 1365000 -388.97338 -388.97338 -1.22743 -0.55746956 -1.2311361 -1.8936843 -388.97338 0 1365100 -388.97338 -388.97338 -0.39272851 -0.18354623 -0.43692237 -0.55771694 -388.97338 0 1365200 -388.97338 -388.97338 -0.23295887 -1.2612213 0.029603857 0.53274079 -388.97338 0 1365300 -388.97338 -388.97338 0.0033214797 -0.022280941 0.092548805 -0.060303425 -388.97338 0 1365400 -388.97338 -388.97338 -0.0064655684 0.0030809505 -0.026228019 0.0037503628 -388.97338 0 1365500 -388.97338 -388.97338 0.00080495272 -0.050076458 0.046322264 0.0061690528 -388.97338 0 1365600 -388.97338 -388.97338 -0.00023577328 -0.00034502129 -0.00017623237 -0.00018606616 -388.97338 0 1365700 -388.97338 -388.97338 -3.494135e-08 3.8786468e-08 -6.311801e-08 -8.049251e-08 -388.97338 0 1365800 -388.97338 -388.97338 -3.2519967e-09 -3.4331169e-09 -7.8600906e-10 -5.5368642e-09 -388.97338 0 1365836 -388.97338 -388.97338 -5.0719076e-09 -8.5574825e-09 -9.7498272e-11 -6.560742e-09 -388.97338 0 Loop time of 0.649475 on 1 procs for 1041 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966430753 -388.973376613 -388.973376613 Force two-norm initial, final = 0.909834 1.44621e-11 Force max component initial, final = 0.812751 1.01752e-11 Final line search alpha, max atom move = 1 1.01752e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53447 | 0.53447 | 0.53447 | 0.0 | 82.29 Neigh | 0.025813 | 0.025813 | 0.025813 | 0.0 | 3.97 Comm | 0.021892 | 0.021892 | 0.021892 | 0.0 | 3.37 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.14 Other | | 0.06623 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365836 -389.06411 -389.06411 -357.15091 -222.47451 -110.19145 -738.78676 -389.06411 0 1365900 -389.07138 -389.07138 -1.6694187 -1.1559125 -4.8860486 1.0337051 -389.07138 0 1366000 -389.07162 -389.07162 -1.3839944 -1.5697691 -0.7573754 -1.8248386 -389.07162 0 1366100 -389.07163 -389.07163 -1.5549518 -1.9130882 -0.5651132 -2.186654 -389.07163 0 1366200 -389.07163 -389.07163 5.3029395 3.3976532 4.8372019 7.6739634 -389.07163 0 1366300 -389.07163 -389.07163 0.54670034 0.0012674746 0.47873721 1.1600963 -389.07163 0 1366400 -389.07163 -389.07163 0.41704932 0.51334665 0.92592312 -0.1881218 -389.07163 0 1366500 -389.07163 -389.07163 0.24967377 -0.03373678 0.18656635 0.59619175 -389.07163 0 1366600 -389.07163 -389.07163 -0.013744522 -0.019104475 -0.0017027425 -0.020426349 -389.07163 0 1366700 -389.07163 -389.07163 -0.00079189634 -8.2629342e-05 -0.0011588451 -0.0011342146 -389.07163 0 1366800 -389.07163 -389.07163 -7.0537234e-06 -6.687383e-06 -6.1062882e-06 -8.3674992e-06 -389.07163 0 1366900 -389.07163 -389.07163 5.9513353e-09 7.1232475e-09 -5.8474435e-10 1.1315503e-08 -389.07163 0 1367000 -389.07163 -389.07163 -1.2586373e-08 1.1050269e-08 -5.7182884e-08 8.3734968e-09 -389.07163 0 1367100 -389.07163 -389.07163 -3.3022942e-09 -5.083209e-09 -7.0721527e-10 -4.1164584e-09 -389.07163 0 1367149 -389.07163 -389.07163 -8.676581e-11 1.965684e-10 2.711973e-11 -4.8398556e-10 -389.07163 0 Loop time of 0.819243 on 1 procs for 1313 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.064113338 -389.071629658 -389.071629658 Force two-norm initial, final = 0.962009 1.78255e-12 Force max component initial, final = 0.878385 5.75515e-13 Final line search alpha, max atom move = 1 5.75515e-13 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67073 | 0.67073 | 0.67073 | 0.0 | 81.87 Neigh | 0.039211 | 0.039211 | 0.039211 | 0.0 | 4.79 Comm | 0.027477 | 0.027477 | 0.027477 | 0.0 | 3.35 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.03 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.13 Other | | 0.0805 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 117 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367149 -389.16617 -389.16617 -343.32015 -171.96872 -93.664528 -764.32722 -389.16617 0 1367200 -389.17321 -389.17321 12.777602 13.134572 12.812698 12.385534 -389.17321 0 1367300 -389.17368 -389.17368 -1.5121004 0.68656677 -0.47696568 -4.7459022 -389.17368 0 1367400 -389.17368 -389.17368 -0.97094593 -1.5068756 0.28396413 -1.6899263 -389.17368 0 1367500 -389.17369 -389.17369 -0.99440229 -0.66649846 -1.6358095 -0.6808989 -389.17369 0 1367600 -389.17369 -389.17369 -0.030953558 -0.027415953 -0.025608354 -0.039836367 -389.17369 0 1367700 -389.17369 -389.17369 -0.00036746286 -0.00026290902 -0.00044874609 -0.00039073348 -389.17369 0 1367800 -389.17369 -389.17369 -0.00020271143 -0.00018707099 -0.00052835253 0.00010728921 -389.17369 0 1367900 -389.17369 -389.17369 -1.5503382e-07 3.9482744e-06 -4.4787333e-06 6.5357456e-08 -389.17369 0 1368000 -389.17369 -389.17369 7.4787484e-09 4.0652265e-08 4.8635881e-08 -6.6851901e-08 -389.17369 0 1368047 -389.17369 -389.17369 -1.2127281e-09 -1.7886866e-10 -1.5191318e-09 -1.9401838e-09 -389.17369 0 Loop time of 0.582881 on 1 procs for 898 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166174326 -389.173686888 -389.173686888 Force two-norm initial, final = 0.973802 3.82365e-12 Force max component initial, final = 0.908189 2.30592e-12 Final line search alpha, max atom move = 1 2.30592e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46416 | 0.46416 | 0.46416 | 0.0 | 79.63 Neigh | 0.041858 | 0.041858 | 0.041858 | 0.0 | 7.18 Comm | 0.020301 | 0.020301 | 0.020301 | 0.0 | 3.48 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.13 Other | | 0.05566 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 105 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368047 -389.26415 -389.26415 -320.28249 -155.01837 -78.677306 -727.1518 -389.26415 0 1368100 -389.27036 -389.27036 -3.873259 -15.08806 -11.273894 14.742177 -389.27036 0 1368200 -389.27063 -389.27063 0.37969923 -0.29107513 -0.73861913 2.168792 -389.27063 0 1368300 -389.27063 -389.27063 -0.0031763553 -0.90045455 -0.5640661 1.4549916 -389.27063 0 1368400 -389.27063 -389.27063 -0.071651074 -1.6582016 0.44986451 0.99338388 -389.27063 0 1368500 -389.27063 -389.27063 -0.076693065 -0.065652842 -0.094066986 -0.070359366 -389.27063 0 1368600 -389.27063 -389.27063 -6.6077549e-05 -6.9904092e-05 0.00059933216 -0.00072766071 -389.27063 0 1368700 -389.27063 -389.27063 -6.9615562e-07 -4.9276947e-07 -1.051557e-06 -5.4414042e-07 -389.27063 0 1368800 -389.27063 -389.27063 -8.52668e-08 -6.199967e-07 1.567893e-07 2.07407e-07 -389.27063 0 1368900 -389.27063 -389.27063 1.2457785e-08 2.2378482e-08 1.1666939e-08 3.3279329e-09 -389.27063 0 1368944 -389.27063 -389.27063 -2.1418654e-09 -5.124621e-09 -4.5087021e-10 -8.5010501e-10 -389.27063 0 Loop time of 0.554315 on 1 procs for 897 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264145444 -389.270634482 -389.270634482 Force two-norm initial, final = 0.923253 8.6231e-12 Force max component initial, final = 0.863535 6.082e-12 Final line search alpha, max atom move = 1 6.082e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44785 | 0.44785 | 0.44785 | 0.0 | 80.79 Neigh | 0.033535 | 0.033535 | 0.033535 | 0.0 | 6.05 Comm | 0.018895 | 0.018895 | 0.018895 | 0.0 | 3.41 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.13 Other | | 0.05315 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 107 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368944 -389.34666 -389.34666 -289.49963 -148.17298 -83.183773 -637.14214 -389.34666 0 1369000 -389.35148 -389.35148 3.837017 15.566178 14.823157 -18.878284 -389.35148 0 1369100 -389.35167 -389.35167 -0.67105862 -0.64182492 0.74244934 -2.1138003 -389.35167 0 1369200 -389.35167 -389.35167 -1.1799388 -0.96589839 -1.3111838 -1.2627341 -389.35167 0 1369300 -389.35167 -389.35167 -0.0052296036 0.012356977 -0.012126286 -0.015919502 -389.35167 0 1369400 -389.35167 -389.35167 -3.4160874e-06 -1.8800384e-06 -4.1388838e-06 -4.2293401e-06 -389.35167 0 1369500 -389.35167 -389.35167 -1.0465301e-06 -1.2846016e-06 -8.5071771e-07 -1.004271e-06 -389.35167 0 1369600 -389.35167 -389.35167 -2.2087951e-08 -3.7298912e-08 -1.4720072e-08 -1.4244869e-08 -389.35167 0 1369665 -389.35167 -389.35167 7.672506e-10 -5.9235222e-10 1.1652043e-09 1.7288998e-09 -389.35167 0 Loop time of 0.474043 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346655581 -389.351674636 -389.351674636 Force two-norm initial, final = 0.815299 2.88164e-12 Force max component initial, final = 0.756288 2.05266e-12 Final line search alpha, max atom move = 1 2.05266e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3771 | 0.3771 | 0.3771 | 0.0 | 79.55 Neigh | 0.034481 | 0.034481 | 0.034481 | 0.0 | 7.27 Comm | 0.01641 | 0.01641 | 0.01641 | 0.0 | 3.46 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.15 Other | | 0.04522 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 116 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369665 -389.40277 -389.40277 -233.20669 -94.208225 -96.648156 -508.76369 -389.40277 0 1369700 -389.40545 -389.40545 46.653481 -2.934743 65.440265 77.45492 -389.40545 0 1369800 -389.40568 -389.40568 -6.7634841 -4.3159787 -8.6509287 -7.3235449 -389.40568 0 1369900 -389.40568 -389.40568 -2.9829186 -2.6909898 -2.9063957 -3.3513704 -389.40568 0 1370000 -389.40568 -389.40568 -1.4077051 -1.8403489 -1.3514861 -1.0312803 -389.40568 0 1370100 -389.40568 -389.40568 -0.93148186 -0.49982058 -2.0518666 -0.24275841 -389.40568 0 1370200 -389.40568 -389.40568 -0.96899557 -0.10977132 -0.9752153 -1.8220001 -389.40568 0 1370300 -389.40568 -389.40568 -0.33395 -0.32087734 -0.57776133 -0.10321134 -389.40568 0 1370400 -389.40569 -389.40569 -0.051844585 0.018787748 -0.062331125 -0.11199038 -389.40569 0 1370500 -389.40569 -389.40569 -0.0035957251 -0.00093900485 0.0034035545 -0.013251725 -389.40569 0 1370564 -389.40569 -389.40569 -6.8612371e-05 0.00055430667 -0.00045056827 -0.00030957552 -389.40569 0 Loop time of 0.55039 on 1 procs for 899 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402766949 -389.405685039 -389.405685039 Force two-norm initial, final = 0.64824 1.30312e-06 Force max component initial, final = 0.603668 6.57388e-07 Final line search alpha, max atom move = 1 6.57388e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45967 | 0.45967 | 0.45967 | 0.0 | 83.52 Neigh | 0.018124 | 0.018124 | 0.018124 | 0.0 | 3.29 Comm | 0.017883 | 0.017883 | 0.017883 | 0.0 | 3.25 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.14 Other | | 0.05382 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370564 -389.4212 -389.4212 -55.467015 32.150217 -60.730603 -137.82066 -389.4212 0 1370600 -389.42134 -389.42134 0.085844217 -0.66485123 0.34941327 0.57297062 -389.42134 0 1370700 -389.42135 -389.42135 0.096069541 0.2817801 0.086119114 -0.079690588 -389.42135 0 1370800 -389.42135 -389.42135 0.0025536318 0.0013812117 0.0071032992 -0.00082361539 -389.42135 0 1370900 -389.42135 -389.42135 -0.001512728 -0.0016578742 0.00085209163 -0.0037324016 -389.42135 0 1370910 -389.42135 -389.42135 -0.00030095663 -0.00013183551 -0.00073181989 -3.9214476e-05 -389.42135 0 Loop time of 0.20031 on 1 procs for 346 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421198115 -389.421351139 -389.421351139 Force two-norm initial, final = 0.186012 9.08989e-07 Force max component initial, final = 0.16348 8.68061e-07 Final line search alpha, max atom move = 1 8.68061e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16585 | 0.16585 | 0.16585 | 0.0 | 82.80 Neigh | 0.0087609 | 0.0087609 | 0.0087609 | 0.0 | 4.37 Comm | 0.0065563 | 0.0065563 | 0.0065563 | 0.0 | 3.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.03 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.13 Other | | 0.01883 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1370910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370910 -389.39642 -389.39642 103.13968 91.340166 -9.3078701 227.38675 -389.39642 0 1371000 -389.39722 -389.39722 -1.1773303 0.39118313 -2.6853543 -1.2378196 -389.39722 0 1371100 -389.39722 -389.39722 -0.89281311 -1.2697449 -0.089985379 -1.3187091 -389.39722 0 1371200 -389.39722 -389.39722 -0.86400038 -0.18819034 -0.95720783 -1.446603 -389.39722 0 1371300 -389.39722 -389.39722 0.035548828 -0.14151105 0.21184796 0.036309573 -389.39722 0 1371400 -389.39722 -389.39722 0.0022163845 -0.00036315944 -0.0024350214 0.0094473344 -389.39722 0 1371413 -389.39722 -389.39722 -0.0020395995 0.0011384412 0.0046938981 -0.011951138 -389.39722 0 Loop time of 0.387492 on 1 procs for 503 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396423025 -389.397222876 -389.397222876 Force two-norm initial, final = 0.30882 1.53515e-05 Force max component initial, final = 0.269702 1.41743e-05 Final line search alpha, max atom move = 1 1.41743e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31381 | 0.31381 | 0.31381 | 0.0 | 80.98 Neigh | 0.0089037 | 0.0089037 | 0.0089037 | 0.0 | 2.30 Comm | 0.011692 | 0.011692 | 0.011692 | 0.0 | 3.02 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.13 Other | | 0.0525 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1371413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371413 -389.34191 -389.34191 193.57686 94.68272 33.117974 452.92987 -389.34191 0 1371500 -389.34475 -389.34475 8.7928789 -4.9862806 24.475793 6.8891242 -389.34475 0 1371600 -389.34477 -389.34477 3.2793498 5.8182016 0.85189335 3.1679546 -389.34477 0 1371700 -389.34478 -389.34478 1.7913795 2.5606634 1.3352902 1.4781847 -389.34478 0 1371800 -389.34478 -389.34478 -1.4597093 -1.1246936 -2.188636 -1.0657982 -389.34478 0 1371900 -389.34478 -389.34478 -0.16252763 -0.20708314 -0.1626437 -0.11785604 -389.34478 0 1372000 -389.34478 -389.34478 -0.00033615257 6.1049583e-05 8.5017244e-05 -0.0011545245 -389.34478 0 1372018 -389.34478 -389.34478 -0.001505931 0.0035355846 -0.0030594537 -0.0049939238 -389.34478 0 Loop time of 0.398723 on 1 procs for 605 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341912702 -389.344780926 -389.344780926 Force two-norm initial, final = 0.585213 8.1573e-06 Force max component initial, final = 0.537287 5.92328e-06 Final line search alpha, max atom move = 1 5.92328e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32575 | 0.32575 | 0.32575 | 0.0 | 81.70 Neigh | 0.020322 | 0.020322 | 0.020322 | 0.0 | 5.10 Comm | 0.013351 | 0.013351 | 0.013351 | 0.0 | 3.35 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.03 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.13 Other | | 0.03867 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372018 -389.26935 -389.26935 225.4347 73.747604 59.206183 543.35032 -389.26935 0 1372100 -389.27306 -389.27306 -6.3624332 -23.82171 1.9218664 2.8125443 -389.27306 0 1372200 -389.27307 -389.27307 -0.5341765 -0.39949426 -0.068158245 -1.134877 -389.27307 0 1372300 -389.27307 -389.27307 -1.0781221 -0.70461636 -0.96338665 -1.5663634 -389.27307 0 1372400 -389.27308 -389.27308 -0.65291703 -0.84929824 -0.39219844 -0.71725442 -389.27308 0 1372500 -389.27308 -389.27308 -0.40041106 -0.30153247 -0.56698601 -0.33271468 -389.27308 0 1372600 -389.27308 -389.27308 -0.15492753 -0.16859792 0.11226 -0.40844466 -389.27308 0 1372700 -389.27308 -389.27308 -0.064515046 0.13887549 -0.21960299 -0.11281763 -389.27308 0 1372800 -389.27308 -389.27308 0.10826619 0.061092427 0.19951385 0.0641923 -389.27308 0 1372900 -389.27308 -389.27308 -0.00042962714 -0.00021314627 -0.0021632654 0.0010875303 -389.27308 0 1373000 -389.27308 -389.27308 -0.00024637754 -0.00051524231 0.00037386187 -0.00059775219 -389.27308 0 1373100 -389.27308 -389.27308 2.4359649e-07 1.9224093e-07 -2.2368823e-06 2.7754308e-06 -389.27308 0 1373178 -389.27308 -389.27308 -5.2581427e-07 6.3887914e-07 2.4304744e-07 -2.4593694e-06 -389.27308 0 Loop time of 0.748464 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269347094 -389.273075399 -389.273075399 Force two-norm initial, final = 0.692359 3.08593e-09 Force max component initial, final = 0.644699 2.91765e-09 Final line search alpha, max atom move = 1 2.91765e-09 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62782 | 0.62782 | 0.62782 | 0.0 | 83.88 Neigh | 0.017148 | 0.017148 | 0.017148 | 0.0 | 2.29 Comm | 0.024498 | 0.024498 | 0.024498 | 0.0 | 3.27 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.14 Other | | 0.07774 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373178 -389.1857 -389.1857 255.83396 73.82647 88.707625 604.96777 -389.1857 0 1373200 -389.18962 -389.18962 56.115842 100.67101 -54.439099 122.11561 -389.18962 0 1373300 -389.19 -389.19 1.2918954 -6.2781943 5.3600553 4.7938253 -389.19 0 1373400 -389.19 -389.19 0.94817075 1.9457694 1.1532262 -0.25448333 -389.19 0 1373500 -389.19 -389.19 0.43460179 -0.37476349 1.2036094 0.47495944 -389.19 0 1373600 -389.19 -389.19 0.028611683 -0.031531021 0.084388169 0.032977901 -389.19 0 1373700 -389.19 -389.19 0.011076508 0.0020267233 0.032936975 -0.0017341733 -389.19 0 1373739 -389.19 -389.19 -0.0032380219 -0.00072826074 -0.008575007 -0.00041079785 -389.19 0 Loop time of 0.369876 on 1 procs for 561 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.185704447 -389.190001252 -389.190001252 Force two-norm initial, final = 0.768595 1.03063e-05 Force max component initial, final = 0.718008 1.01811e-05 Final line search alpha, max atom move = 1 1.01811e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30505 | 0.30505 | 0.30505 | 0.0 | 82.47 Neigh | 0.013776 | 0.013776 | 0.013776 | 0.0 | 3.72 Comm | 0.012454 | 0.012454 | 0.012454 | 0.0 | 3.37 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.14 Other | | 0.03799 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373739 -389.09973 -389.09973 277.33559 80.156407 122.37953 629.47083 -389.09973 0 1373800 -389.10418 -389.10418 -3.9049944 -4.1351714 -3.6703939 -3.9094179 -389.10418 0 1373900 -389.10422 -389.10422 0.4116664 0.52082268 0.52853755 0.18563897 -389.10422 0 1374000 -389.10422 -389.10422 1.5418956 0.07421093 2.3467165 2.2047594 -389.10422 0 1374100 -389.10422 -389.10422 -0.010731436 -0.031418039 0.017739214 -0.018515482 -389.10422 0 1374200 -389.10422 -389.10422 -0.0015971092 -0.0014693066 -0.0014400502 -0.0018819708 -389.10422 0 1374271 -389.10422 -389.10422 5.1712816e-06 2.1546515e-05 -3.9495557e-05 3.3462886e-05 -389.10422 0 Loop time of 0.329887 on 1 procs for 532 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09972829 -389.104218664 -389.104218664 Force two-norm initial, final = 0.802297 1.06688e-07 Force max component initial, final = 0.747342 4.69117e-08 Final line search alpha, max atom move = 1 4.69117e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26747 | 0.26747 | 0.26747 | 0.0 | 81.08 Neigh | 0.018938 | 0.018938 | 0.018938 | 0.0 | 5.74 Comm | 0.011302 | 0.011302 | 0.011302 | 0.0 | 3.43 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.13 Other | | 0.03167 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374271 -389.01987 -389.01987 293.6326 111.27054 143.81688 625.81039 -389.01987 0 1374300 -389.02392 -389.02392 -36.3979 -34.69646 -58.296324 -16.200915 -389.02392 0 1374400 -389.02428 -389.02428 2.3571219 2.8784778 2.3243641 1.8685237 -389.02428 0 1374500 -389.02428 -389.02428 0.39131191 0.60209185 0.1524295 0.41941438 -389.02428 0 1374600 -389.02428 -389.02428 0.45696309 1.0214341 -0.32334559 0.67280078 -389.02428 0 1374700 -389.02428 -389.02428 -0.046868045 0.12714237 -0.15817437 -0.10957213 -389.02428 0 1374800 -389.02428 -389.02428 -0.00071211218 -0.00063401337 -0.00020068035 -0.0013016428 -389.02428 0 1374900 -389.02428 -389.02428 -1.1104663e-07 4.4631601e-07 3.6035801e-07 -1.1398139e-06 -389.02428 0 1375000 -389.02428 -389.02428 6.9785764e-08 5.9908398e-08 7.2712009e-08 7.6736886e-08 -389.02428 0 1375100 -389.02428 -389.02428 -3.9578869e-10 1.9220197e-08 -4.5382866e-09 -1.5869276e-08 -389.02428 0 1375153 -389.02428 -389.02428 -7.8924355e-10 -1.1184811e-09 -8.5594556e-10 -3.9330401e-10 -389.02428 0 Loop time of 0.544278 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019873817 -389.024284423 -389.024284423 Force two-norm initial, final = 0.805283 5.64681e-12 Force max component initial, final = 0.743295 1.32909e-12 Final line search alpha, max atom move = 1 1.32909e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45131 | 0.45131 | 0.45131 | 0.0 | 82.92 Neigh | 0.020032 | 0.020032 | 0.020032 | 0.0 | 3.68 Comm | 0.017955 | 0.017955 | 0.017955 | 0.0 | 3.30 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.14 Other | | 0.0541 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375153 -388.95244 -388.95244 263.94932 102.29239 122.36111 567.19447 -388.95244 0 1375200 -388.956 -388.956 26.751728 11.775705 35.767009 32.712472 -388.956 0 1375300 -388.9561 -388.9561 -9.8982822 -4.878863 -12.595024 -12.22096 -388.9561 0 1375400 -388.95611 -388.95611 0.0020532366 0.067410428 -0.028373024 -0.032877694 -388.95611 0 1375500 -388.95611 -388.95611 0.01396954 0.16693148 -0.17650152 0.051478659 -388.95611 0 1375563 -388.95611 -388.95611 0.12153886 0.12200714 0.13706907 0.10554036 -388.95611 0 Loop time of 0.290207 on 1 procs for 410 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.952444944 -388.956111036 -388.956111036 Force two-norm initial, final = 0.726198 0.000252167 Force max component initial, final = 0.673986 0.000162965 Final line search alpha, max atom move = 1 0.000162965 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22135 | 0.22135 | 0.22135 | 0.0 | 76.27 Neigh | 0.030901 | 0.030901 | 0.030901 | 0.0 | 10.65 Comm | 0.010462 | 0.010462 | 0.010462 | 0.0 | 3.61 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.13 Other | | 0.02703 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375563 -388.89973 -388.89973 223.38547 101.71987 86.111964 482.32456 -388.89973 0 1375600 -388.90213 -388.90213 2.1087316 -10.881563 1.1077935 16.099965 -388.90213 0 1375700 -388.90239 -388.90239 2.281461 2.8586813 4.5838528 -0.59815116 -388.90239 0 1375800 -388.9024 -388.9024 -0.76686249 0.42293194 -1.1716652 -1.5518542 -388.9024 0 1375900 -388.9024 -388.9024 -0.2987484 -0.84149579 0.40075947 -0.45550889 -388.9024 0 1376000 -388.9024 -388.9024 0.005725881 -0.011190272 0.044759453 -0.016391539 -388.9024 0 1376100 -388.9024 -388.9024 0.056684277 0.062161107 0.06607369 0.041818034 -388.9024 0 1376200 -388.9024 -388.9024 0.0026588277 0.0028606138 0.0025782347 0.0025376346 -388.9024 0 1376242 -388.9024 -388.9024 0.00033132911 0.00066487078 -0.0013847146 0.0017138312 -388.9024 0 Loop time of 0.448228 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.899728516 -388.902397592 -388.902397592 Force two-norm initial, final = 0.615535 2.9814e-06 Force max component initial, final = 0.573392 2.03726e-06 Final line search alpha, max atom move = 1 2.03726e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36048 | 0.36048 | 0.36048 | 0.0 | 80.42 Neigh | 0.027843 | 0.027843 | 0.027843 | 0.0 | 6.21 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 3.43 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.14 Other | | 0.04381 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376242 -388.86171 -388.86171 175.94373 101.61615 46.536327 379.67872 -388.86171 0 1376300 -388.86332 -388.86332 13.385727 0.92335641 11.679559 27.554266 -388.86332 0 1376400 -388.86337 -388.86337 -4.9150049 -6.8353726 -4.307992 -3.6016502 -388.86337 0 1376500 -388.86338 -388.86338 -0.21734276 0.012427953 -0.45755096 -0.20690528 -388.86338 0 1376600 -388.86338 -388.86338 -0.025444314 -0.033831794 -0.020659748 -0.021841401 -388.86338 0 1376700 -388.86338 -388.86338 0.0018998869 0.0020089493 0.0021472122 0.0015434993 -388.86338 0 1376777 -388.86338 -388.86338 1.2092689e-07 6.6472921e-06 -6.0767483e-06 -2.0776311e-07 -388.86338 0 Loop time of 0.364339 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861705681 -388.863375334 -388.863375334 Force two-norm initial, final = 0.485949 1.09827e-08 Force max component initial, final = 0.451542 7.90729e-09 Final line search alpha, max atom move = 1 7.90729e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28982 | 0.28982 | 0.28982 | 0.0 | 79.55 Neigh | 0.025058 | 0.025058 | 0.025058 | 0.0 | 6.88 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 3.47 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.14 Other | | 0.03621 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376777 -388.83701 -388.83701 127.2228 95.931832 13.727828 272.00874 -388.83701 0 1376800 -388.83772 -388.83772 -7.3100017 4.7589061 -4.4627681 -22.226143 -388.83772 0 1376900 -388.83786 -388.83786 0.9270784 0.55487833 1.6917874 0.53456945 -388.83786 0 1377000 -388.83786 -388.83786 0.63198331 0.14012956 0.36132101 1.3944994 -388.83786 0 1377100 -388.83786 -388.83786 0.49733636 0.16996538 0.42226281 0.89978089 -388.83786 0 1377200 -388.83786 -388.83786 -0.16473434 0.20946508 -0.724572 0.020903888 -388.83786 0 1377299 -388.83786 -388.83786 0.099715971 0.13314141 0.096843226 0.069163271 -388.83786 0 Loop time of 0.362851 on 1 procs for 522 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.837008832 -388.837856485 -388.837856485 Force two-norm initial, final = 0.352927 0.00021378 Force max component initial, final = 0.323595 0.000158414 Final line search alpha, max atom move = 1 0.000158414 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29137 | 0.29137 | 0.29137 | 0.0 | 80.30 Neigh | 0.021929 | 0.021929 | 0.021929 | 0.0 | 6.04 Comm | 0.012366 | 0.012366 | 0.012366 | 0.0 | 3.41 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.14 Other | | 0.0366 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 63 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377299 -388.82502 -388.82502 93.591157 91.693475 1.8273446 187.25265 -388.82502 0 1377300 -388.82504 -388.82504 -44.943485 -45.564205 -99.576674 10.310424 -388.82504 0 1377400 -388.82538 -388.82538 -2.2486297 -4.5681841 -1.556525 -0.62118007 -388.82538 0 1377500 -388.82538 -388.82538 -1.0109708 -0.008910053 -1.5522837 -1.4717188 -388.82538 0 1377600 -388.82539 -388.82539 -1.1163124 -1.2642319 0.035362822 -2.1200681 -388.82539 0 1377700 -388.82539 -388.82539 -0.16985629 -0.14792048 -0.20931189 -0.1523365 -388.82539 0 1377800 -388.82539 -388.82539 -1.7513527e-05 -7.7233581e-06 2.5318041e-05 -7.0135263e-05 -388.82539 0 1377900 -388.82539 -388.82539 -4.4249866e-05 -5.257598e-05 -4.87724e-05 -3.1401217e-05 -388.82539 0 1378000 -388.82539 -388.82539 -3.2828515e-07 -3.7859936e-08 8.8166488e-08 -1.035162e-06 -388.82539 0 1378100 -388.82539 -388.82539 -1.0486666e-08 2.2415018e-08 -3.8686287e-08 -1.5188729e-08 -388.82539 0 1378190 -388.82539 -388.82539 -1.7893291e-09 -8.7692513e-10 -2.826774e-09 -1.6642881e-09 -388.82539 0 Loop time of 0.617602 on 1 procs for 891 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.825022135 -388.825386887 -388.825386887 Force two-norm initial, final = 0.252455 4.19934e-12 Force max component initial, final = 0.222818 3.36469e-12 Final line search alpha, max atom move = 1 3.36469e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5152 | 0.5152 | 0.5152 | 0.0 | 83.42 Neigh | 0.015075 | 0.015075 | 0.015075 | 0.0 | 2.44 Comm | 0.020436 | 0.020436 | 0.020436 | 0.0 | 3.31 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.14 Other | | 0.06585 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 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 : 1378190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378190 -388.82622 -388.82622 14.485732 -17.556587 -4.6642317 65.678014 -388.82622 0 1378200 -388.82624 -388.82624 -0.51011937 -1.0348233 -0.88762653 0.39209169 -388.82624 0 1378300 -388.82625 -388.82625 -0.2611003 0.78373357 -0.8031 -0.76393446 -388.82625 0 1378400 -388.82625 -388.82625 -0.0084995013 -0.019949276 -0.035607717 0.030058489 -388.82625 0 1378500 -388.82625 -388.82625 -0.010971422 -0.0051034484 -0.022285432 -0.0055253871 -388.82625 0 1378600 -388.82625 -388.82625 -7.6817314e-06 -0.00013426109 -5.3961025e-05 0.00016517692 -388.82625 0 1378700 -388.82625 -388.82625 6.9048327e-08 7.6667015e-08 6.7183107e-08 6.3294859e-08 -388.82625 0 1378713 -388.82625 -388.82625 1.4529929e-08 1.5370479e-08 1.5774236e-08 1.2445072e-08 -388.82625 0 Loop time of 0.319307 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826220425 -388.826247826 -388.826247826 Force two-norm initial, final = 0.0815563 3.90284e-11 Force max component initial, final = 0.0781663 1.87747e-11 Final line search alpha, max atom move = 1 1.87747e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26971 | 0.26971 | 0.26971 | 0.0 | 84.47 Neigh | 0.0051281 | 0.0051281 | 0.0051281 | 0.0 | 1.61 Comm | 0.010556 | 0.010556 | 0.010556 | 0.0 | 3.31 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.15 Other | | 0.03333 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 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 : 1378713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378713 -388.83966 -388.83966 -39.054287 -73.877394 -11.168127 -32.117342 -388.83966 0 1378800 -388.83979 -388.83979 -0.054622037 -0.41315897 -0.66276862 0.91206148 -388.83979 0 1378900 -388.83979 -388.83979 0.82667383 0.90368626 1.124733 0.45160219 -388.83979 0 1379000 -388.83979 -388.83979 -0.055821334 0.033013603 -0.073554749 -0.12692286 -388.83979 0 1379100 -388.83979 -388.83979 -0.0022344501 0.024259498 -0.010854607 -0.020108241 -388.83979 0 1379200 -388.83979 -388.83979 -0.00025038889 -0.00059167713 0.0036036485 -0.0037631381 -388.83979 0 1379300 -388.83979 -388.83979 -1.5055058e-05 4.281732e-05 -2.5553419e-05 -6.2429074e-05 -388.83979 0 1379400 -388.83979 -388.83979 -4.3185948e-08 -3.8058328e-08 -2.178889e-07 1.2638938e-07 -388.83979 0 1379500 -388.83979 -388.83979 -1.4996712e-08 -1.5192966e-08 -1.6623024e-08 -1.3174145e-08 -388.83979 0 1379540 -388.83979 -388.83979 3.5414374e-09 3.7240936e-09 2.6508769e-09 4.2493419e-09 -388.83979 0 Loop time of 0.493886 on 1 procs for 827 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.839660077 -388.839793852 -388.839793852 Force two-norm initial, final = 0.10556 1.08454e-11 Force max component initial, final = 0.0879275 5.05713e-12 Final line search alpha, max atom move = 1 5.05713e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42222 | 0.42222 | 0.42222 | 0.0 | 85.49 Neigh | 0.0026639 | 0.0026639 | 0.0026639 | 0.0 | 0.54 Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 3.23 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.15 Other | | 0.05218 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379540 -388.86481 -388.86481 -84.796116 -92.540514 -29.024397 -132.82344 -388.86481 0 1379600 -388.86531 -388.86531 3.3764672 6.8094097 2.7944228 0.52556894 -388.86531 0 1379700 -388.86531 -388.86531 -1.113075 -1.3699389 -1.3226747 -0.64661146 -388.86531 0 1379800 -388.86531 -388.86531 0.0060947909 0.055772232 -0.15671061 0.11922275 -388.86531 0 1379900 -388.86531 -388.86531 -0.0034090697 -0.0034486083 -0.0033870999 -0.0033915008 -388.86531 0 1380000 -388.86531 -388.86531 -2.3127833e-07 1.7356431e-07 -6.0404277e-07 -2.6335654e-07 -388.86531 0 1380094 -388.86531 -388.86531 -1.3408868e-08 -3.9262132e-09 2.2109299e-08 -5.8409691e-08 -388.86531 0 Loop time of 0.336551 on 1 procs for 554 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.864806325 -388.865312176 -388.865312176 Force two-norm initial, final = 0.209634 7.53022e-11 Force max component initial, final = 0.158073 6.95094e-11 Final line search alpha, max atom move = 1 6.95094e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27911 | 0.27911 | 0.27911 | 0.0 | 82.93 Neigh | 0.01156 | 0.01156 | 0.01156 | 0.0 | 3.43 Comm | 0.011333 | 0.011333 | 0.011333 | 0.0 | 3.37 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.13 Other | | 0.03402 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 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 : 1380094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380094 -388.90176 -388.90176 -118.96026 -91.046618 -51.136833 -214.69734 -388.90176 0 1380100 -388.90254 -388.90254 -21.253518 -13.778416 -40.102601 -9.8795363 -388.90254 0 1380200 -388.90281 -388.90281 1.7042164 0.68189668 4.3208842 0.10986823 -388.90281 0 1380300 -388.90281 -388.90281 0.31113084 0.082905459 0.3549314 0.49555566 -388.90281 0 1380400 -388.90281 -388.90281 0.82162326 1.5498113 0.39625099 0.51880753 -388.90281 0 1380500 -388.90281 -388.90281 -1.6508549e-05 0.0026148115 0.012790595 -0.015454932 -388.90281 0 1380600 -388.90281 -388.90281 -0.020925027 0.0031598459 -0.036570971 -0.029363955 -388.90281 0 1380679 -388.90281 -388.90281 3.8736298e-05 -0.00010950263 0.00039878593 -0.00017307441 -388.90281 0 Loop time of 0.375218 on 1 procs for 585 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901764589 -388.902807232 -388.902807232 Force two-norm initial, final = 0.302408 1.30674e-06 Force max component initial, final = 0.255471 4.74383e-07 Final line search alpha, max atom move = 1 4.74383e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3081 | 0.3081 | 0.3081 | 0.0 | 82.11 Neigh | 0.015971 | 0.015971 | 0.015971 | 0.0 | 4.26 Comm | 0.012656 | 0.012656 | 0.012656 | 0.0 | 3.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.03 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.14 Other | | 0.03786 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380679 -388.95114 -388.95114 -162.13273 -113.8769 -75.076142 -297.44513 -388.95114 0 1380700 -388.95275 -388.95275 -1.469759 -59.41997 36.145757 18.864936 -388.95275 0 1380800 -388.95293 -388.95293 0.076894135 4.1709893 -2.8331579 -1.1071489 -388.95293 0 1380900 -388.95293 -388.95293 -1.290318 -2.7586597 -3.2425721 2.1302777 -388.95293 0 1381000 -388.95293 -388.95293 -0.053359224 -0.16948956 -0.11073841 0.1201503 -388.95293 0 1381100 -388.95293 -388.95293 0.00079188773 -0.0054032916 -0.00046550463 0.0082444594 -388.95293 0 1381200 -388.95293 -388.95293 -8.3520841e-06 -2.1292257e-05 -5.2630774e-05 4.8866779e-05 -388.95293 0 1381300 -388.95293 -388.95293 9.896356e-08 9.6748436e-08 8.5951877e-08 1.1419037e-07 -388.95293 0 1381400 -388.95293 -388.95293 1.0823604e-09 3.1151231e-09 6.6782074e-09 -6.5462493e-09 -388.95293 0 1381476 -388.95293 -388.95293 8.1732553e-11 -5.8353522e-10 -9.3931344e-10 1.7680463e-09 -388.95293 0 Loop time of 0.488496 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951135637 -388.952934212 -388.952934212 Force two-norm initial, final = 0.412057 2.63117e-12 Force max component initial, final = 0.353854 2.10329e-12 Final line search alpha, max atom move = 1 2.10329e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40322 | 0.40322 | 0.40322 | 0.0 | 82.54 Neigh | 0.019004 | 0.019004 | 0.019004 | 0.0 | 3.89 Comm | 0.016403 | 0.016403 | 0.016403 | 0.0 | 3.36 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.14 Other | | 0.04905 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381476 -389.01169 -389.01169 -198.91037 -129.59447 -97.455595 -369.68103 -389.01169 0 1381500 -389.01402 -389.01402 -21.014527 15.148505 -71.477196 -6.7148907 -389.01402 0 1381600 -389.01427 -389.01427 -1.6328828 -2.4924905 -0.87449257 -1.5316653 -389.01427 0 1381700 -389.01427 -389.01427 -1.0684208 -2.063512 -1.0254541 -0.1162963 -389.01427 0 1381800 -389.01427 -389.01427 -0.61250207 -0.39184812 -0.76408378 -0.68157431 -389.01427 0 1381900 -389.01427 -389.01427 0.10276684 0.15400698 0.082282767 0.072010778 -389.01427 0 Loop time of 0.289337 on 1 procs for 424 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011694951 -389.014274957 -389.014274957 Force two-norm initial, final = 0.506373 0.000237058 Force max component initial, final = 0.43966 0.000183106 Final line search alpha, max atom move = 1 0.000183106 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23143 | 0.23143 | 0.23143 | 0.0 | 79.99 Neigh | 0.018635 | 0.018635 | 0.018635 | 0.0 | 6.44 Comm | 0.010009 | 0.010009 | 0.010009 | 0.0 | 3.46 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.14 Other | | 0.02878 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381900 -389.08156 -389.08156 -259.47629 -165.6917 -110.38085 -502.35633 -389.08156 0 1382000 -389.08525 -389.08525 -10.878583 -14.643655 -4.8919334 -13.10016 -389.08525 0 1382100 -389.08529 -389.08529 -4.8769643 -6.2335647 -1.9498695 -6.4474585 -389.08529 0 1382200 -389.08532 -389.08532 -6.166059 -7.725832 -8.4430798 -2.3292652 -389.08532 0 1382300 -389.08538 -389.08538 0.29786608 -0.29450511 -0.42735485 1.6154582 -389.08538 0 1382400 -389.08538 -389.08538 -0.010135964 -0.089123923 -0.032603474 0.091319504 -389.08538 0 1382500 -389.08538 -389.08538 0.018967238 -0.19374347 0.17631732 0.074327865 -389.08538 0 1382600 -389.08538 -389.08538 -0.00040656278 -0.0032458385 0.0091127363 -0.0070865861 -389.08538 0 1382700 -389.08538 -389.08538 0.00018674027 0.00022088454 0.00022352172 0.00011581456 -389.08538 0 1382800 -389.08538 -389.08538 2.9851482e-06 3.3399478e-06 4.0909656e-06 1.5245312e-06 -389.08538 0 1382860 -389.08538 -389.08538 1.6961937e-08 1.5186758e-07 -3.7826705e-08 -6.3155066e-08 -389.08538 0 Loop time of 0.645779 on 1 procs for 960 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081563203 -389.085384483 -389.085384483 Force two-norm initial, final = 0.669438 2.0505e-10 Force max component initial, final = 0.597234 1.80476e-10 Final line search alpha, max atom move = 1 1.80476e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49824 | 0.49824 | 0.49824 | 0.0 | 77.15 Neigh | 0.062493 | 0.062493 | 0.062493 | 0.0 | 9.68 Comm | 0.023301 | 0.023301 | 0.023301 | 0.0 | 3.61 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.13 Other | | 0.06073 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382860 -389.15783 -389.15783 -259.54679 -141.92598 -84.796102 -551.91828 -389.15783 0 1382900 -389.16186 -389.16186 5.2149457 4.8540157 3.2091528 7.5816686 -389.16186 0 1383000 -389.16208 -389.16208 -0.67329932 0.25524443 -1.5562376 -0.71890475 -389.16208 0 1383100 -389.16208 -389.16208 0.57643534 0.98586455 0.2432441 0.50019737 -389.16208 0 1383200 -389.16208 -389.16208 0.23244411 0.099065373 0.38576107 0.21250588 -389.16208 0 1383300 -389.16208 -389.16208 -0.0042863589 -0.022310703 -0.010588247 0.020039873 -389.16208 0 1383400 -389.16208 -389.16208 -0.0063380857 -0.0023391487 -0.0019856758 -0.014689432 -389.16208 0 1383500 -389.16208 -389.16208 0.00016783087 0.00025519131 0.00018993937 5.8361935e-05 -389.16208 0 1383600 -389.16208 -389.16208 2.9161342e-08 1.3918729e-06 -7.2932607e-07 -5.750628e-07 -389.16208 0 1383700 -389.16208 -389.16208 -1.9677955e-08 -4.4567897e-09 1.6770635e-07 -2.2228342e-07 -389.16208 0 1383773 -389.16208 -389.16208 -5.1809856e-09 -2.0820858e-08 9.0681146e-09 -3.7902136e-09 -389.16208 0 Loop time of 0.582187 on 1 procs for 913 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.157831482 -389.162078618 -389.162078618 Force two-norm initial, final = 0.712923 2.74307e-11 Force max component initial, final = 0.655859 2.47305e-11 Final line search alpha, max atom move = 1 2.47305e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47549 | 0.47549 | 0.47549 | 0.0 | 81.67 Neigh | 0.026377 | 0.026377 | 0.026377 | 0.0 | 4.53 Comm | 0.019996 | 0.019996 | 0.019996 | 0.0 | 3.43 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.14 Other | | 0.05935 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383773 -389.23334 -389.23334 -244.38744 -116.19611 -51.481747 -565.48446 -389.23334 0 1383800 -389.23726 -389.23726 -6.8789903 -9.7090492 11.338142 -22.266064 -389.23726 0 1383900 -389.23762 -389.23762 0.4360201 0.59953673 1.1353151 -0.42679154 -389.23762 0 1384000 -389.23762 -389.23762 2.0932188 0.9569464 0.84274499 4.4799651 -389.23762 0 1384100 -389.23762 -389.23762 0.88981445 0.29586526 0.71760606 1.655972 -389.23762 0 1384200 -389.23763 -389.23763 0.040052788 0.55077562 0.21223179 -0.64284904 -389.23763 0 1384300 -389.23763 -389.23763 -0.065372383 -0.30398033 -0.036617869 0.14448105 -389.23763 0 1384400 -389.23763 -389.23763 -0.017195835 0.017412492 0.019195826 -0.088195825 -389.23763 0 1384500 -389.23763 -389.23763 -0.24120768 -0.3015654 -0.23065272 -0.19140493 -389.23763 0 1384600 -389.23763 -389.23763 -0.00013981631 0.00065152413 -0.00044005651 -0.00063091654 -389.23763 0 1384700 -389.23763 -389.23763 5.2277759e-06 2.7018373e-06 2.3212082e-05 -1.0230592e-05 -389.23763 0 1384800 -389.23763 -389.23763 -3.0891392e-09 -6.046396e-09 4.7823243e-09 -8.0033458e-09 -389.23763 0 1384900 -389.23763 -389.23763 1.9105105e-09 3.5219885e-09 -2.0851502e-09 4.2946933e-09 -389.23763 0 1384951 -389.23763 -389.23763 1.2201611e-09 -2.2606752e-09 -2.8897159e-09 8.8108745e-09 -389.23763 0 Loop time of 0.712657 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233342787 -389.237626706 -389.237626706 Force two-norm initial, final = 0.716237 1.16238e-11 Force max component initial, final = 0.671687 1.04677e-11 Final line search alpha, max atom move = 1 1.04677e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58834 | 0.58834 | 0.58834 | 0.0 | 82.56 Neigh | 0.025896 | 0.025896 | 0.025896 | 0.0 | 3.63 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 3.43 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.14 Other | | 0.07285 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 77 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384951 -389.30129 -389.30129 -229.04478 -103.66618 -31.160648 -552.3075 -389.30129 0 1385000 -389.3051 -389.3051 3.944162 -6.8356886 19.203779 -0.53560471 -389.3051 0 1385100 -389.30521 -389.30521 0.5443145 0.90082704 0.74081861 -0.0087021367 -389.30521 0 1385200 -389.30521 -389.30521 0.21731746 -0.45100395 0.46153806 0.64141827 -389.30521 0 1385300 -389.30521 -389.30521 0.074524882 0.18762846 0.058814588 -0.022868396 -389.30521 0 1385400 -389.30521 -389.30521 -0.0011904509 0.0022906978 -0.023182604 0.017320553 -389.30521 0 1385500 -389.30521 -389.30521 -5.236825e-05 -0.00030151853 3.4233061e-05 0.00011018072 -389.30521 0 1385600 -389.30521 -389.30521 -2.4934615e-05 -4.8589311e-05 1.6626588e-06 -2.7877192e-05 -389.30521 0 1385700 -389.30521 -389.30521 5.6817797e-06 3.7039697e-06 6.50079e-06 6.8405795e-06 -389.30521 0 1385771 -389.30521 -389.30521 -2.6803775e-08 -2.6145616e-08 -2.4451576e-08 -2.9814134e-08 -389.30521 0 Loop time of 0.544596 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301287425 -389.305207413 -389.305207413 Force two-norm initial, final = 0.69384 6.18023e-11 Force max component initial, final = 0.655766 3.54074e-11 Final line search alpha, max atom move = 1 3.54074e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45294 | 0.45294 | 0.45294 | 0.0 | 83.17 Neigh | 0.012765 | 0.012765 | 0.012765 | 0.0 | 2.34 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 3.40 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.03 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.15 Other | | 0.05938 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385771 -389.35409 -389.35409 -218.40694 -122.17697 -22.509698 -510.53414 -389.35409 0 1385800 -389.35712 -389.35712 1.4802518 13.349506 15.241382 -24.150132 -389.35712 0 1385900 -389.35737 -389.35737 -2.3160792 -0.32009665 -9.3609261 2.7327851 -389.35737 0 1386000 -389.35737 -389.35737 -0.68010321 -0.31055783 -1.8096642 0.079912428 -389.35737 0 1386100 -389.35737 -389.35737 -0.2708582 -1.3827538 1.0868003 -0.51662112 -389.35737 0 1386200 -389.35737 -389.35737 -0.0010174749 0.0060706187 0.0045456199 -0.013668663 -389.35737 0 1386300 -389.35737 -389.35737 0.00020506747 0.00018162951 0.00018990196 0.00024367094 -389.35737 0 1386400 -389.35737 -389.35737 -1.1801259e-06 -1.3138931e-06 -1.6183054e-06 -6.0817908e-07 -389.35737 0 1386474 -389.35737 -389.35737 -1.4842115e-07 -2.2290645e-07 -2.7962428e-07 5.7267263e-08 -389.35737 0 Loop time of 0.47403 on 1 procs for 703 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354092941 -389.357373345 -389.357373345 Force two-norm initial, final = 0.645259 4.98006e-10 Force max component initial, final = 0.605942 3.3172e-10 Final line search alpha, max atom move = 1 3.3172e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38378 | 0.38378 | 0.38378 | 0.0 | 80.96 Neigh | 0.024056 | 0.024056 | 0.024056 | 0.0 | 5.07 Comm | 0.016387 | 0.016387 | 0.016387 | 0.0 | 3.46 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.14 Other | | 0.04902 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386474 -389.38221 -389.38221 -109.58504 -70.099785 11.16231 -269.81766 -389.38221 0 1386500 -389.38282 -389.38282 19.933758 18.417906 12.071346 29.312022 -389.38282 0 1386600 -389.38288 -389.38288 0.18003416 0.52634355 0.60556063 -0.59180171 -389.38288 0 1386700 -389.38288 -389.38288 -0.69771646 -0.28546983 -0.97801337 -0.82966618 -389.38288 0 1386800 -389.38288 -389.38288 -0.15281567 -0.095425233 -0.018725163 -0.3442966 -389.38288 0 1386900 -389.38288 -389.38288 -0.060538929 -0.18529997 0.11042012 -0.10673694 -389.38288 0 1387000 -389.38288 -389.38288 -0.001165168 -0.0045269718 0.0038079816 -0.0027765138 -389.38288 0 1387100 -389.38288 -389.38288 -0.00032261433 -0.00020809576 -0.00048904053 -0.00027070671 -389.38288 0 1387200 -389.38288 -389.38288 -4.4059871e-05 -4.4724106e-05 -4.4191368e-05 -4.3264139e-05 -389.38288 0 1387300 -389.38288 -389.38288 -1.5680534e-08 -2.0100546e-08 -1.5362475e-08 -1.157858e-08 -389.38288 0 1387391 -389.38288 -389.38288 2.2821066e-09 -2.6123655e-09 1.7260091e-10 9.2860845e-09 -389.38288 0 Loop time of 0.572025 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382213686 -389.382879038 -389.382879038 Force two-norm initial, final = 0.339281 1.21093e-11 Force max component initial, final = 0.320128 1.10191e-11 Final line search alpha, max atom move = 1 1.10191e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47967 | 0.47967 | 0.47967 | 0.0 | 83.85 Neigh | 0.012345 | 0.012345 | 0.012345 | 0.0 | 2.16 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 3.33 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.14 Other | | 0.06002 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387391 -389.36959 -389.36959 72.955683 44.404924 58.140254 116.32187 -389.36959 0 1387400 -389.3699 -389.3699 -14.46917 -7.9646223 -20.033342 -15.409546 -389.3699 0 1387500 -389.36993 -389.36993 -0.38341639 -0.00062964563 -0.43961797 -0.71000155 -389.36993 0 1387600 -389.36993 -389.36993 -0.0041122001 -0.0034770054 -0.0040931685 -0.0047664265 -389.36993 0 1387700 -389.36993 -389.36993 0.00096412685 0.0010772053 0.0013473788 0.00046779645 -389.36993 0 1387800 -389.36993 -389.36993 -4.4463418e-08 -3.2151962e-07 2.2832351e-07 -4.0194144e-08 -389.36993 0 1387900 -389.36993 -389.36993 7.8845388e-09 5.4512353e-09 9.3098135e-09 8.8925677e-09 -389.36993 0 1387944 -389.36993 -389.36993 1.1204797e-08 9.6841981e-09 1.348901e-08 1.0441183e-08 -389.36993 0 Loop time of 0.332135 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369587364 -389.369933106 -389.369933106 Force two-norm initial, final = 0.178457 2.33097e-11 Force max component initial, final = 0.13799 1.60023e-11 Final line search alpha, max atom move = 1 1.60023e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28148 | 0.28148 | 0.28148 | 0.0 | 84.75 Neigh | 0.0046399 | 0.0046399 | 0.0046399 | 0.0 | 1.40 Comm | 0.010827 | 0.010827 | 0.010827 | 0.0 | 3.26 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.15 Other | | 0.03461 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387944 -389.31858 -389.31858 228.83918 145.05439 80.05816 461.40499 -389.31858 0 1388000 -389.32163 -389.32163 8.1958863 -3.4634102 18.918315 9.1327544 -389.32163 0 1388100 -389.32166 -389.32166 1.4009585 2.2729386 1.3026249 0.62731198 -389.32166 0 1388200 -389.32166 -389.32166 2.1050985 2.8073094 1.3996247 2.1083614 -389.32166 0 1388300 -389.32167 -389.32167 7.64257 7.6979455 7.8394747 7.3902899 -389.32167 0 1388400 -389.32167 -389.32167 -0.36442882 -0.14080163 -0.57163939 -0.38084545 -389.32167 0 1388500 -389.32167 -389.32167 -0.29977209 -0.10192146 -0.19649493 -0.60089988 -389.32167 0 1388600 -389.32167 -389.32167 -0.32662186 -0.29955589 -0.60970249 -0.070607194 -389.32167 0 1388700 -389.32167 -389.32167 -0.00090522901 -0.00089480355 -0.0011709134 -0.00064997008 -389.32167 0 1388800 -389.32167 -389.32167 2.9254881e-07 1.3890988e-05 -1.5391998e-05 2.3786571e-06 -389.32167 0 1388900 -389.32167 -389.32167 4.8158147e-07 -1.9063784e-07 1.1008493e-07 1.5252973e-06 -389.32167 0 1389000 -389.32167 -389.32167 -3.0487625e-09 3.7159537e-09 -2.8614358e-09 -1.0000805e-08 -389.32167 0 1389008 -389.32167 -389.32167 1.318648e-08 1.4543018e-08 1.1967425e-08 1.3048999e-08 -389.32167 0 Loop time of 0.683522 on 1 procs for 1064 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318583469 -389.321670101 -389.321670101 Force two-norm initial, final = 0.616487 3.03626e-11 Force max component initial, final = 0.547403 1.72601e-11 Final line search alpha, max atom move = 1 1.72601e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56101 | 0.56101 | 0.56101 | 0.0 | 82.08 Neigh | 0.026684 | 0.026684 | 0.026684 | 0.0 | 3.90 Comm | 0.023615 | 0.023615 | 0.023615 | 0.0 | 3.45 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.14 Other | | 0.07106 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389008 -389.24178 -389.24178 260.18533 140.67534 79.779827 560.10083 -389.24178 0 1389100 -389.24634 -389.24634 -0.52921273 -5.6243907 0.4306514 3.6061011 -389.24634 0 1389200 -389.24634 -389.24634 0.48941442 0.29873962 1.472467 -0.30296337 -389.24634 0 1389300 -389.24634 -389.24634 0.0082235922 0.0080602298 -0.0045022576 0.021112804 -389.24634 0 1389400 -389.24634 -389.24634 0.0014085328 0.0013851581 0.0014750326 0.0013654076 -389.24634 0 1389500 -389.24634 -389.24634 -6.9226353e-10 3.7420119e-09 5.076731e-09 -1.0895534e-08 -389.24634 0 1389600 -389.24634 -389.24634 1.4646049e-08 3.0044559e-09 3.4543959e-08 6.3897323e-09 -389.24634 0 1389659 -389.24634 -389.24634 1.0909529e-09 3.1177388e-09 -4.7013523e-09 4.8564722e-09 -389.24634 0 Loop time of 0.418726 on 1 procs for 651 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241783633 -389.246344025 -389.246344025 Force two-norm initial, final = 0.736496 9.39025e-12 Force max component initial, final = 0.664681 5.76265e-12 Final line search alpha, max atom move = 1 5.76265e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34536 | 0.34536 | 0.34536 | 0.0 | 82.48 Neigh | 0.014462 | 0.014462 | 0.014462 | 0.0 | 3.45 Comm | 0.014316 | 0.014316 | 0.014316 | 0.0 | 3.42 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.15 Other | | 0.04387 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389659 -389.14786 -389.14786 286.30432 122.66046 81.779166 654.47334 -389.14786 0 1389700 -389.15341 -389.15341 -4.2617839 -9.6690267 -11.694138 8.5778129 -389.15341 0 1389800 -389.15358 -389.15358 -0.56679266 -0.80380766 0.66259137 -1.5591617 -389.15358 0 1389900 -389.15358 -389.15358 -0.31957381 -0.062674942 -0.32080401 -0.57524249 -389.15358 0 1390000 -389.15358 -389.15358 -0.7681391 -0.9419469 0.24431771 -1.6067881 -389.15358 0 1390100 -389.15358 -389.15358 -0.054486328 0.051366072 0.10240967 -0.31723473 -389.15358 0 1390200 -389.15358 -389.15358 -0.00020808142 -0.00033928465 -0.00017382498 -0.00011113463 -389.15358 0 1390281 -389.15358 -389.15358 -8.9458708e-05 -0.00033116986 0.00021652326 -0.00015372952 -389.15358 0 Loop time of 0.400242 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147858167 -389.153583977 -389.153583977 Force two-norm initial, final = 0.843435 5.14687e-07 Force max component initial, final = 0.776932 3.93342e-07 Final line search alpha, max atom move = 1 3.93342e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32264 | 0.32264 | 0.32264 | 0.0 | 80.61 Neigh | 0.021954 | 0.021954 | 0.021954 | 0.0 | 5.49 Comm | 0.014006 | 0.014006 | 0.014006 | 0.0 | 3.50 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.13 Other | | 0.04101 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390281 -389.04626 -389.04626 328.52631 145.65586 103.95033 735.97275 -389.04626 0 1390300 -389.05236 -389.05236 -5.6621821 -8.5394002 -1.3771708 -7.0699752 -389.05236 0 1390400 -389.05314 -389.05314 0.61789923 1.4105125 -1.8841741 2.3273593 -389.05314 0 1390500 -389.05314 -389.05314 1.2780055 1.1628706 2.9749872 -0.30384148 -389.05314 0 1390600 -389.05314 -389.05314 0.75627674 -0.052968804 1.6531462 0.6686528 -389.05314 0 1390700 -389.05314 -389.05314 0.27573687 0.43169077 0.069882055 0.32563777 -389.05314 0 1390800 -389.05314 -389.05314 0.20028356 0.16988227 0.33084363 0.10012477 -389.05314 0 1390900 -389.05314 -389.05314 0.070142816 0.10211469 0.031011957 0.077301803 -389.05314 0 1391000 -389.05314 -389.05314 0.081414206 0.099809582 0.05644098 0.087992057 -389.05314 0 1391100 -389.05314 -389.05314 2.8624088e-06 5.3060239e-07 9.5970407e-06 -1.5404166e-06 -389.05314 0 1391200 -389.05314 -389.05314 -5.3882836e-08 -7.2060058e-08 -8.4975739e-09 -8.1090875e-08 -389.05314 0 1391300 -389.05314 -389.05314 2.6184238e-08 4.8312523e-08 -5.1836548e-09 3.5423845e-08 -389.05314 0 1391398 -389.05314 -389.05314 -5.1853187e-08 -6.345281e-08 -4.7251731e-08 -4.4855019e-08 -389.05314 0 Loop time of 0.698282 on 1 procs for 1117 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046256689 -389.053144409 -389.053144409 Force two-norm initial, final = 0.946173 1.0943e-10 Force max component initial, final = 0.87402 7.54007e-11 Final line search alpha, max atom move = 1 7.54007e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57974 | 0.57974 | 0.57974 | 0.0 | 83.02 Neigh | 0.018375 | 0.018375 | 0.018375 | 0.0 | 2.63 Comm | 0.024019 | 0.024019 | 0.024019 | 0.0 | 3.44 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.15 Other | | 0.07488 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391398 -388.94699 -388.94699 374.45171 208.55122 128.29246 786.51144 -388.94699 0 1391400 -388.94751 -388.94751 -1.8542775 50.35752 75.816734 -131.73709 -388.94751 0 1391500 -388.95455 -388.95455 -6.0259353 -6.728736 -2.5827761 -8.7662938 -388.95455 0 1391600 -388.95457 -388.95457 -1.2823833 -3.5737558 0.4655588 -0.73895291 -388.95457 0 1391700 -388.95457 -388.95457 -0.076188135 -0.051378675 -0.13988119 -0.037304535 -388.95457 0 1391800 -388.95457 -388.95457 -0.0028604631 -0.0041004467 -0.00053856671 -0.0039423759 -388.95457 0 1391873 -388.95457 -388.95457 0.00014693652 -0.001900636 0.00010161331 0.0022398323 -388.95457 0 Loop time of 0.299651 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.946991967 -388.954572655 -388.954572655 Force two-norm initial, final = 1.02198 3.62303e-06 Force max component initial, final = 0.9345 2.66105e-06 Final line search alpha, max atom move = 1 2.66105e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23793 | 0.23793 | 0.23793 | 0.0 | 79.40 Neigh | 0.020816 | 0.020816 | 0.020816 | 0.0 | 6.95 Comm | 0.010686 | 0.010686 | 0.010686 | 0.0 | 3.57 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.13 Other | | 0.02973 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391873 -388.85757 -388.85757 369.38809 222.91378 127.61476 757.63573 -388.85757 0 1391900 -388.86409 -388.86409 -8.8743512 -166.14351 9.4407525 130.0797 -388.86409 0 1392000 -388.86469 -388.86469 3.1998411 0.2907602 2.8465676 6.4621956 -388.86469 0 1392100 -388.8647 -388.8647 1.0405693 0.0055419788 2.3493268 0.76683908 -388.8647 0 1392200 -388.86471 -388.86471 1.5449566 0.77321041 3.3623503 0.49930911 -388.86471 0 1392300 -388.86471 -388.86471 -1.8446844 -1.0772869 -4.5400173 0.083250852 -388.86471 0 1392400 -388.86471 -388.86471 -0.67731322 -0.081695702 -1.7365608 -0.21368321 -388.86471 0 1392500 -388.86471 -388.86471 -0.27726011 0.10847043 -0.37328203 -0.56696872 -388.86471 0 1392600 -388.86471 -388.86471 -0.0017281673 -0.072235507 0.060611153 0.0064398519 -388.86471 0 1392700 -388.86471 -388.86471 -4.8880149e-05 -4.8657253e-05 -6.3133872e-05 -3.4849323e-05 -388.86471 0 1392744 -388.86471 -388.86471 -1.2541732e-06 -5.120314e-06 4.4301443e-07 9.147799e-07 -388.86471 0 Loop time of 0.528312 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.857571421 -388.864713645 -388.864713645 Force two-norm initial, final = 0.989209 6.54099e-09 Force max component initial, final = 0.900734 6.09101e-09 Final line search alpha, max atom move = 1 6.09101e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41788 | 0.41788 | 0.41788 | 0.0 | 79.10 Neigh | 0.039345 | 0.039345 | 0.039345 | 0.0 | 7.45 Comm | 0.018873 | 0.018873 | 0.018873 | 0.0 | 3.57 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.14 Other | | 0.05135 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392744 -388.91412 -388.91412 -219.13081 -59.0225 -149.08743 -449.2825 -388.91412 0 1392800 -388.91662 -388.91662 -33.090401 -23.335776 -41.880695 -34.054732 -388.91662 0 1392900 -388.91675 -388.91675 -0.49199656 0.33405767 -1.1154748 -0.6945726 -388.91675 0 1393000 -388.91675 -388.91675 -0.42352455 -0.4761652 -0.32466704 -0.46974142 -388.91675 0 1393100 -388.91675 -388.91675 -1.8393477 -4.1977899 -1.7688153 0.44856224 -388.91675 0 1393200 -388.91675 -388.91675 -0.25434827 -0.14558925 0.099464731 -0.71692028 -388.91675 0 1393300 -388.91675 -388.91675 -0.12863624 -0.19008383 -0.085822127 -0.11000276 -388.91675 0 1393400 -388.91675 -388.91675 -0.19237394 -0.15987946 -0.064276768 -0.35296558 -388.91675 0 1393500 -388.91675 -388.91675 -0.0010471834 -0.001993183 -0.00085042195 -0.00029794512 -388.91675 0 1393600 -388.91675 -388.91675 -0.00042876093 -0.00045562937 -0.00039864736 -0.00043200606 -388.91675 0 1393700 -388.91675 -388.91675 -2.7467228e-05 -2.7633093e-05 -2.8537442e-05 -2.6231147e-05 -388.91675 0 1393800 -388.91675 -388.91675 -7.2930043e-08 -3.7350747e-08 -1.0344958e-07 -7.7989801e-08 -388.91675 0 1393900 -388.91675 -388.91675 1.5586656e-08 3.4842814e-08 2.7755004e-08 -1.583785e-08 -388.91675 0 1394000 -388.91675 -388.91675 1.6797311e-10 2.1226093e-10 -6.2487472e-10 9.165331e-10 -388.91675 0 1394063 -388.91675 -388.91675 5.2377896e-09 6.5655959e-09 7.3230219e-09 1.8247511e-09 -388.91675 0 Loop time of 0.76629 on 1 procs for 1319 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.914115625 -388.916747326 -388.916747326 Force two-norm initial, final = 0.586454 1.19243e-11 Force max component initial, final = 0.534479 8.70848e-12 Final line search alpha, max atom move = 1 8.70848e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6281 | 0.6281 | 0.6281 | 0.0 | 81.97 Neigh | 0.031377 | 0.031377 | 0.031377 | 0.0 | 4.09 Comm | 0.026758 | 0.026758 | 0.026758 | 0.0 | 3.49 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.14 Other | | 0.07879 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 98 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394063 -388.83446 -388.83446 334.84696 192.69137 131.38982 680.45967 -388.83446 0 1394100 -388.83979 -388.83979 -17.805276 -12.920424 -22.779428 -17.715976 -388.83979 0 1394200 -388.84019 -388.84019 -2.5494278 1.548585 -2.2458762 -6.9509922 -388.84019 0 1394300 -388.8402 -388.8402 -2.1360171 -3.3610245 -1.3581111 -1.6889157 -388.8402 0 1394400 -388.8402 -388.8402 -1.0012631 -1.8177304 -0.87706016 -0.30899884 -388.8402 0 1394500 -388.84021 -388.84021 0.26958406 0.14003218 0.56523321 0.1034868 -388.84021 0 1394600 -388.84021 -388.84021 0.12178224 0.098738391 0.31760722 -0.05099888 -388.84021 0 1394700 -388.84021 -388.84021 -0.0070969034 0.050091545 -0.077087273 0.0057050181 -388.84021 0 1394800 -388.84021 -388.84021 -0.00075566703 -0.0069297674 0.023855025 -0.019192259 -388.84021 0 1394803 -388.84021 -388.84021 0.00013376358 -0.0012888062 -0.0020013356 0.0036914326 -388.84021 0 Loop time of 0.448261 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.834456998 -388.840207115 -388.840207115 Force two-norm initial, final = 0.887165 5.73564e-06 Force max component initial, final = 0.809171 4.38942e-06 Final line search alpha, max atom move = 1 4.38942e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36818 | 0.36818 | 0.36818 | 0.0 | 82.13 Neigh | 0.019345 | 0.019345 | 0.019345 | 0.0 | 4.32 Comm | 0.015138 | 0.015138 | 0.015138 | 0.0 | 3.38 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.14 Other | | 0.04481 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394803 -388.77504 -388.77504 293.19757 189.35076 105.81565 584.4263 -388.77504 0 1394900 -388.77939 -388.77939 -5.6324496 -8.9934027 -6.2009547 -1.7029913 -388.77939 0 1395000 -388.77942 -388.77942 -5.6261912 -6.2997024 -2.8232612 -7.75561 -388.77942 0 1395100 -388.77944 -388.77944 -4.0146803 -3.2303953 -6.3772084 -2.4364372 -388.77944 0 1395200 -388.77947 -388.77947 2.9144481 2.1688948 -0.60576798 7.1802174 -388.77947 0 1395300 -388.77948 -388.77948 0.760369 0.41048077 1.1934178 0.67720845 -388.77948 0 1395400 -388.77948 -388.77948 0.44552517 0.42298291 0.6792737 0.23431891 -388.77948 0 1395500 -388.77948 -388.77948 0.34437339 0.23104068 0.64692735 0.15515214 -388.77948 0 1395600 -388.77948 -388.77948 0.094054844 0.1042396 0.095242405 0.082682526 -388.77948 0 1395700 -388.77948 -388.77948 -0.0016216893 -0.0018585717 -0.0016386436 -0.0013678525 -388.77948 0 1395798 -388.77948 -388.77948 -2.5501122e-07 1.0908601e-06 2.8858428e-06 -4.7417366e-06 -388.77948 0 Loop time of 0.621429 on 1 procs for 995 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.775036964 -388.779484833 -388.779484833 Force two-norm initial, final = 0.76785 9.68397e-09 Force max component initial, final = 0.695383 5.64165e-09 Final line search alpha, max atom move = 1 5.64165e-09 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50027 | 0.50027 | 0.50027 | 0.0 | 80.50 Neigh | 0.038405 | 0.038405 | 0.038405 | 0.0 | 6.18 Comm | 0.021178 | 0.021178 | 0.021178 | 0.0 | 3.41 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.14 Other | | 0.06057 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395798 -388.73109 -388.73109 225.31195 165.62279 62.85126 447.46181 -388.73109 0 1395800 -388.73125 -388.73125 -1.9979432 17.600007 40.357272 -63.951109 -388.73125 0 1395900 -388.73394 -388.73394 0.89686132 0.21423838 2.0104 0.46594554 -388.73394 0 1396000 -388.73395 -388.73395 0.010272765 0.044974979 -0.030662471 0.016505788 -388.73395 0 1396100 -388.73395 -388.73395 -0.00026418746 -0.0031871132 0.0041238386 -0.0017292877 -388.73395 0 1396200 -388.73395 -388.73395 0.00033832293 0.00032093755 0.00036769387 0.00032633737 -388.73395 0 1396212 -388.73395 -388.73395 -9.6835111e-05 0.00046463168 -0.00082155643 6.6419413e-05 -388.73395 0 Loop time of 0.269079 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.731090995 -388.733947533 -388.733947533 Force two-norm initial, final = 0.5923 1.18657e-06 Force max component initial, final = 0.532697 9.78668e-07 Final line search alpha, max atom move = 1 9.78668e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20678 | 0.20678 | 0.20678 | 0.0 | 76.85 Neigh | 0.02597 | 0.02597 | 0.02597 | 0.0 | 9.65 Comm | 0.0099039 | 0.0099039 | 0.0099039 | 0.0 | 3.68 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.03 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.13 Other | | 0.026 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396212 -388.70241 -388.70241 173.82392 166.95695 28.799843 325.71496 -388.70241 0 1396300 -388.70405 -388.70405 -8.7456199 -5.6817515 -18.89524 -1.6598684 -388.70405 0 1396400 -388.70406 -388.70406 -2.4699036 -5.0660721 -0.961244 -1.3823946 -388.70406 0 1396500 -388.70406 -388.70406 -1.8669471 -0.12902539 -2.1154919 -3.3563239 -388.70406 0 1396600 -388.70407 -388.70407 0.86162637 1.6690319 -0.00061212338 0.91645939 -388.70407 0 1396700 -388.70407 -388.70407 0.54798631 0.7731502 0.028889244 0.84191949 -388.70407 0 1396800 -388.70407 -388.70407 0.79560462 0.48240772 0.67322858 1.2311776 -388.70407 0 1396900 -388.70407 -388.70407 0.32396761 0.031784921 0.22152125 0.71859666 -388.70407 0 1397000 -388.70407 -388.70407 -0.16181173 -0.13904806 -0.18593848 -0.16044866 -388.70407 0 1397100 -388.70407 -388.70407 -0.0024272683 -0.0025427664 -0.0022524007 -0.0024866377 -388.70407 0 1397200 -388.70407 -388.70407 2.1410909e-06 -7.0726694e-05 0.00014946697 -7.2317008e-05 -388.70407 0 1397300 -388.70407 -388.70407 1.3530385e-06 1.587131e-06 1.1864592e-06 1.2855253e-06 -388.70407 0 1397378 -388.70407 -388.70407 2.2832224e-09 1.2725494e-09 1.672373e-09 3.9047448e-09 -388.70407 0 Loop time of 0.671379 on 1 procs for 1166 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70241001 -388.704070281 -388.704070281 Force two-norm initial, final = 0.450175 7.70404e-12 Force max component initial, final = 0.387931 4.65051e-12 Final line search alpha, max atom move = 1 4.65051e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55574 | 0.55574 | 0.55574 | 0.0 | 82.78 Neigh | 0.023323 | 0.023323 | 0.023323 | 0.0 | 3.47 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 3.41 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.14 Other | | 0.0683 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397378 -388.68813 -388.68813 107.05201 132.63302 0.7719753 187.75104 -388.68813 0 1397400 -388.68867 -388.68867 -6.3123894 -14.04639 -9.8582571 4.9674791 -388.68867 0 1397500 -388.68875 -388.68875 -0.83435946 -2.7162732 0.73041287 -0.51721802 -388.68875 0 1397600 -388.68875 -388.68875 -0.70539607 -0.53309835 -0.88991298 -0.69317688 -388.68875 0 1397700 -388.68875 -388.68875 -0.0032257616 -0.011564102 0.018833501 -0.016946684 -388.68875 0 1397800 -388.68875 -388.68875 -6.8418516e-05 -0.00012982251 -6.2354177e-05 -1.3078859e-05 -388.68875 0 1397900 -388.68875 -388.68875 1.2147542e-07 1.3495845e-07 1.6609763e-07 6.3370176e-08 -388.68875 0 1398000 -388.68875 -388.68875 -8.9209445e-10 -1.4611568e-09 3.0988137e-09 -4.3139402e-09 -388.68875 0 1398100 -388.68875 -388.68875 1.7659977e-09 -9.5041296e-10 -1.4561349e-09 7.7045409e-09 -388.68875 0 1398151 -388.68875 -388.68875 4.5934455e-10 -3.5270297e-11 6.2365688e-10 7.8964707e-10 -388.68875 0 Loop time of 0.468917 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.688133443 -388.688745848 -388.688745848 Force two-norm initial, final = 0.281054 1.38642e-12 Force max component initial, final = 0.223696 9.40825e-13 Final line search alpha, max atom move = 1 9.40825e-13 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38797 | 0.38797 | 0.38797 | 0.0 | 82.74 Neigh | 0.01477 | 0.01477 | 0.01477 | 0.0 | 3.15 Comm | 0.016049 | 0.016049 | 0.016049 | 0.0 | 3.42 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.14 Other | | 0.04931 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398151 -388.68538 -388.68538 44.321377 61.726145 -7.296159 78.534144 -388.68538 0 1398200 -388.68546 -388.68546 2.0280319 1.4948648 2.5547145 2.0345164 -388.68546 0 1398300 -388.68546 -388.68546 -0.85136828 -1.5123792 0.16797759 -1.2097032 -388.68546 0 1398400 -388.68546 -388.68546 -0.38564974 -0.26865817 -0.28782828 -0.60046277 -388.68546 0 1398500 -388.68546 -388.68546 -0.38931966 0.11765864 -0.74940196 -0.53621567 -388.68546 0 1398600 -388.68546 -388.68546 0.000112753 0.00020185842 0.00061107141 -0.00047467084 -388.68546 0 1398673 -388.68546 -388.68546 6.4738592e-06 3.6684749e-05 -0.0002137048 0.00019644163 -388.68546 0 Loop time of 0.31668 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.685380592 -388.68546368 -388.68546368 Force two-norm initial, final = 0.12084 3.53678e-07 Force max component initial, final = 0.0935908 2.5472e-07 Final line search alpha, max atom move = 1 2.5472e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2646 | 0.2646 | 0.2646 | 0.0 | 83.56 Neigh | 0.0092065 | 0.0092065 | 0.0092065 | 0.0 | 2.91 Comm | 0.010569 | 0.010569 | 0.010569 | 0.0 | 3.34 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.15 Other | | 0.03175 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 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 : 1398673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398673 -388.69302 -388.69302 -48.375888 -82.713392 -16.682111 -45.73216 -388.69302 0 1398700 -388.69312 -388.69312 -2.7572967 2.7552545 -6.9569522 -4.0701924 -388.69312 0 1398800 -388.69312 -388.69312 -0.36577133 -0.13830416 -0.54168406 -0.41732578 -388.69312 0 1398900 -388.69312 -388.69312 -0.57159704 -0.037879732 -0.22550959 -1.4514018 -388.69312 0 1399000 -388.69312 -388.69312 -0.29152604 -0.35197724 -0.23156673 -0.29103413 -388.69312 0 1399100 -388.69312 -388.69312 0.011131101 0.021297841 0.018001321 -0.0059058578 -388.69312 0 1399200 -388.69312 -388.69312 8.1930272e-05 -0.00022222158 -0.0005696104 0.0010376228 -388.69312 0 1399300 -388.69312 -388.69312 0.00034103274 -0.00024657415 0.001798648 -0.00052897565 -388.69312 0 1399400 -388.69312 -388.69312 5.8832725e-05 2.3747875e-05 -9.5752907e-07 0.00015370783 -388.69312 0 1399500 -388.69312 -388.69312 -2.8563054e-08 -1.1981158e-07 3.9154284e-08 -5.0318641e-09 -388.69312 0 1399529 -388.69312 -388.69312 1.2368009e-08 4.7504578e-09 7.5352326e-08 -4.2998757e-08 -388.69312 0 Loop time of 0.50264 on 1 procs for 856 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.693016972 -388.693124372 -388.693124372 Force two-norm initial, final = 0.118218 1.11942e-10 Force max component initial, final = 0.0985807 8.97943e-11 Final line search alpha, max atom move = 1 8.97943e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42797 | 0.42797 | 0.42797 | 0.0 | 85.14 Neigh | 0.0056763 | 0.0056763 | 0.0056763 | 0.0 | 1.13 Comm | 0.016202 | 0.016202 | 0.016202 | 0.0 | 3.22 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.14 Other | | 0.05194 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399529 -388.71276 -388.71276 -100.9291 -129.57039 -27.403206 -145.81371 -388.71276 0 1399600 -388.7134 -388.7134 -2.0446578 0.69639273 -0.12336401 -6.7070021 -388.7134 0 1399700 -388.71341 -388.71341 1.9824269 1.4648048 1.6966006 2.7858751 -388.71341 0 1399800 -388.71341 -388.71341 0.10015559 0.42982836 0.56651898 -0.69588056 -388.71341 0 1399900 -388.71341 -388.71341 -0.53440979 -0.64008324 -0.32587699 -0.63726914 -388.71341 0 1400000 -388.71341 -388.71341 -0.3157704 -0.30094151 -0.22506091 -0.42130877 -388.71341 0 1400100 -388.71341 -388.71341 -0.27304365 -0.16556303 -0.33234449 -0.32122342 -388.71341 0 1400200 -388.71341 -388.71341 -0.25402133 -0.29609904 -0.35571323 -0.11025171 -388.71341 0 1400300 -388.71341 -388.71341 -0.0032279243 -0.069952648 0.060372797 -0.00010392167 -388.71341 0 1400400 -388.71341 -388.71341 6.8605284e-06 -0.00077787328 -0.000108493 0.00090694786 -388.71341 0 1400500 -388.71341 -388.71341 -9.0337572e-05 -0.00011804224 -2.398618e-05 -0.0001289843 -388.71341 0 1400600 -388.71341 -388.71341 -3.0353283e-07 4.6196347e-06 -3.8562882e-06 -1.673945e-06 -388.71341 0 1400632 -388.71341 -388.71341 1.5458696e-09 1.7522896e-07 -3.3375125e-07 1.6315989e-07 -388.71341 0 Loop time of 0.677571 on 1 procs for 1103 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71276066 -388.713411912 -388.713411912 Force two-norm initial, final = 0.244811 6.07879e-10 Force max component initial, final = 0.173768 3.97601e-10 Final line search alpha, max atom move = 1 3.97601e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56611 | 0.56611 | 0.56611 | 0.0 | 83.55 Neigh | 0.018817 | 0.018817 | 0.018817 | 0.0 | 2.78 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 3.33 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.03 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.14 Other | | 0.06897 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14570 ave 14570 max 14570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14570 Ave neighs/atom = 125.603 Neighbor list builds = 56 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 : 1400632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400632 -388.74648 -388.74648 -160.94406 -176.53956 -50.04995 -256.24268 -388.74648 0 1400700 -388.74801 -388.74801 -6.723988 -22.611645 -3.8854259 6.3251068 -388.74801 0 1400800 -388.74804 -388.74804 -0.0084061501 0.1140985 -0.27704181 0.13772486 -388.74804 0 1400900 -388.74804 -388.74804 0.013795982 -0.003973119 0.019421753 0.025939313 -388.74804 0 1401000 -388.74804 -388.74804 0.0011270144 0.001052066 0.0045333366 -0.0022043594 -388.74804 0 1401100 -388.74804 -388.74804 -3.5225479e-06 0.00012723656 2.8133146e-06 -0.00014061752 -388.74804 0 1401200 -388.74804 -388.74804 -2.0450221e-06 -2.3891996e-06 -1.8956616e-06 -1.850205e-06 -388.74804 0 1401300 -388.74804 -388.74804 -1.2733821e-08 5.0345579e-09 -4.272717e-08 -5.0884974e-10 -388.74804 0 1401316 -388.74804 -388.74804 2.5776105e-08 2.8981711e-08 2.6983007e-08 2.1363597e-08 -388.74804 0 Loop time of 0.397788 on 1 procs for 684 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.746477361 -388.74803742 -388.74803742 Force two-norm initial, final = 0.391018 5.46594e-11 Force max component initial, final = 0.305297 3.45241e-11 Final line search alpha, max atom move = 1 3.45241e-11 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32792 | 0.32792 | 0.32792 | 0.0 | 82.44 Neigh | 0.017503 | 0.017503 | 0.017503 | 0.0 | 4.40 Comm | 0.013171 | 0.013171 | 0.013171 | 0.0 | 3.31 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.03 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.14 Other | | 0.03852 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 56 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 : 1401316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401316 -388.79398 -388.79398 -193.72458 -162.98657 -67.472224 -350.71493 -388.79398 0 1401400 -388.7965 -388.7965 0.20325916 2.4573172 -1.1607967 -0.68674311 -388.7965 0 1401500 -388.79651 -388.79651 -0.043316682 0.28683187 -1.3410367 0.92425475 -388.79651 0 1401600 -388.79651 -388.79651 -0.0027795055 -6.9781012e-05 -0.0025802752 -0.0056884603 -388.79651 0 1401700 -388.79651 -388.79651 -8.5456053e-07 -7.0286352e-05 -0.00010384048 0.00017156315 -388.79651 0 1401800 -388.79651 -388.79651 8.4474685e-09 1.9844998e-07 -2.8588431e-07 1.1277673e-07 -388.79651 0 1401881 -388.79651 -388.79651 -1.4426808e-08 -1.060118e-08 -2.2608208e-08 -1.0071037e-08 -388.79651 0 Loop time of 0.316695 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.793982239 -388.796507106 -388.796507106 Force two-norm initial, final = 0.488572 3.34681e-11 Force max component initial, final = 0.417713 2.69132e-11 Final line search alpha, max atom move = 1 2.69132e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26364 | 0.26364 | 0.26364 | 0.0 | 83.25 Neigh | 0.011796 | 0.011796 | 0.011796 | 0.0 | 3.72 Comm | 0.010405 | 0.010405 | 0.010405 | 0.0 | 3.29 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.14 Other | | 0.03036 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401881 -388.85468 -388.85468 -251.60307 -199.53641 -96.371078 -458.90172 -388.85468 0 1401900 -388.85802 -388.85802 -74.578742 -20.6703 -122.30768 -80.75825 -388.85802 0 1402000 -388.85858 -388.85858 1.2787299 3.4887572 -0.15247765 0.49991013 -388.85858 0 1402100 -388.85858 -388.85858 0.24508123 0.34458415 0.19345442 0.19720512 -388.85858 0 1402200 -388.85858 -388.85858 0.0010458102 0.0010849393 0.0011994121 0.00085307915 -388.85858 0 1402300 -388.85858 -388.85858 1.3707562e-06 2.1239833e-05 -2.0630956e-05 3.5033911e-06 -388.85858 0 1402400 -388.85858 -388.85858 -9.2241418e-08 -5.1120239e-08 -4.43913e-08 -1.8121271e-07 -388.85858 0 1402460 -388.85858 -388.85858 1.9832346e-08 9.6396597e-09 1.7259329e-08 3.2598048e-08 -388.85858 0 Loop time of 0.332256 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.854676201 -388.858577249 -388.858577249 Force two-norm initial, final = 0.632705 4.59222e-11 Force max component initial, final = 0.54635 3.88094e-11 Final line search alpha, max atom move = 1 3.88094e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27076 | 0.27076 | 0.27076 | 0.0 | 81.49 Neigh | 0.01794 | 0.01794 | 0.01794 | 0.0 | 5.40 Comm | 0.011232 | 0.011232 | 0.011232 | 0.0 | 3.38 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.12 Other | | 0.03182 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402460 -388.92886 -388.92886 -284.63494 -208.06624 -110.73775 -535.10082 -388.92886 0 1402500 -388.93334 -388.93334 19.943759 20.471586 19.979748 19.379944 -388.93334 0 1402600 -388.93367 -388.93367 -2.4947226 -5.5592303 0.19891422 -2.1238518 -388.93367 0 1402700 -388.93368 -388.93368 -5.396387 -1.5176275 -7.0215708 -7.6499628 -388.93368 0 1402800 -388.93369 -388.93369 -3.1370617 -3.4399243 -1.476413 -4.4948476 -388.93369 0 1402900 -388.93374 -388.93374 -1.9819025 -2.3687593 -4.977458 1.4005099 -388.93374 0 1403000 -388.93374 -388.93374 -0.84572805 -2.7677302 0.44861629 -0.21807023 -388.93374 0 1403100 -388.93374 -388.93374 -0.25036194 -0.28748207 -0.16469231 -0.29891145 -388.93374 0 1403200 -388.93374 -388.93374 -0.00027131886 -0.026241165 -0.0078692729 0.033296482 -388.93374 0 1403300 -388.93374 -388.93374 0.0003613738 0.00029904955 0.00041587958 0.00036919229 -388.93374 0 1403400 -388.93374 -388.93374 3.4431996e-06 4.7321696e-06 -4.3908262e-08 5.6413375e-06 -388.93374 0 1403488 -388.93374 -388.93374 5.3911446e-10 7.6848271e-11 -7.8486519e-10 2.3253603e-09 -388.93374 0 Loop time of 0.597841 on 1 procs for 1028 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.928857854 -388.933737614 -388.933737614 Force two-norm initial, final = 0.725969 9.00377e-12 Force max component initial, final = 0.636758 2.76714e-12 Final line search alpha, max atom move = 1 2.76714e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49203 | 0.49203 | 0.49203 | 0.0 | 82.30 Neigh | 0.02867 | 0.02867 | 0.02867 | 0.0 | 4.80 Comm | 0.019858 | 0.019858 | 0.019858 | 0.0 | 3.32 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.13 Other | | 0.05641 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403488 -389.01391 -389.01391 -330.80077 -229.99569 -111.91516 -650.49147 -389.01391 0 1403500 -389.01876 -389.01876 -4.0457704 4.3634863 4.99265 -21.493448 -389.01876 0 1403600 -389.02003 -389.02003 -6.648062 -7.0689636 -25.806562 12.93134 -389.02003 0 1403700 -389.02003 -389.02003 -3.2541333 -6.6519121 -0.53637098 -2.5741169 -389.02003 0 1403800 -389.02003 -389.02003 -1.8999243 -0.92020698 -3.7946599 -0.98490589 -389.02003 0 1403900 -389.02004 -389.02004 -0.38009689 -0.52972541 -0.32370302 -0.28686223 -389.02004 0 1404000 -389.02004 -389.02004 -0.017612684 -0.016378927 -0.019385635 -0.017073492 -389.02004 0 1404061 -389.02004 -389.02004 0.011539182 0.067814298 -0.052123863 0.018927111 -389.02004 0 Loop time of 0.341554 on 1 procs for 573 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013907938 -389.02003659 -389.02003659 Force two-norm initial, final = 0.863172 0.000105258 Force max component initial, final = 0.773659 8.06127e-05 Final line search alpha, max atom move = 1 8.06127e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27533 | 0.27533 | 0.27533 | 0.0 | 80.61 Neigh | 0.022565 | 0.022565 | 0.022565 | 0.0 | 6.61 Comm | 0.011564 | 0.011564 | 0.011564 | 0.0 | 3.39 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.13 Other | | 0.03159 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404061 -389.10701 -389.10701 -328.09112 -187.35946 -102.45026 -694.46363 -389.10701 0 1404100 -389.11316 -389.11316 -8.4487544 10.439429 -32.741148 -3.0445438 -389.11316 0 1404200 -389.11344 -389.11344 -8.4407532 -18.691306 -1.7681022 -4.8628514 -389.11344 0 1404300 -389.11356 -389.11356 5.264989 7.1937635 4.0586259 4.5425775 -389.11356 0 1404400 -389.11356 -389.11356 1.4783971 1.5120814 2.1621729 0.76093697 -389.11356 0 1404500 -389.11357 -389.11357 -0.2614781 -0.30159918 -0.20747189 -0.27536324 -389.11357 0 1404600 -389.11357 -389.11357 -0.025183934 -0.023271616 -0.0081744428 -0.044105743 -389.11357 0 1404700 -389.11357 -389.11357 -0.0068238706 -0.01305619 -0.0062965484 -0.0011188734 -389.11357 0 1404800 -389.11357 -389.11357 0.024857321 0.025527469 0.023286798 0.025757695 -389.11357 0 1404900 -389.11357 -389.11357 1.1509205e-06 -7.7962004e-06 1.4278752e-05 -3.0297897e-06 -389.11357 0 1404961 -389.11357 -389.11357 -3.5090439e-06 -3.0067061e-06 -3.1886423e-06 -4.3317833e-06 -389.11357 0 Loop time of 0.546438 on 1 procs for 900 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107010381 -389.11356783 -389.11356783 Force two-norm initial, final = 0.897395 8.93392e-09 Force max component initial, final = 0.825475 5.14977e-09 Final line search alpha, max atom move = 1 5.14977e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43429 | 0.43429 | 0.43429 | 0.0 | 79.48 Neigh | 0.042994 | 0.042994 | 0.042994 | 0.0 | 7.87 Comm | 0.018825 | 0.018825 | 0.018825 | 0.0 | 3.45 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.13 Other | | 0.04948 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404961 -389.20181 -389.20181 -320.89944 -149.86176 -94.577758 -718.25881 -389.20181 0 1405000 -389.20791 -389.20791 45.425426 52.365794 54.318802 29.591682 -389.20791 0 1405100 -389.20842 -389.20842 -1.4389 -2.3173393 -2.2145902 0.21522965 -389.20842 0 1405200 -389.20843 -389.20843 -3.7961153 -4.7992705 -5.2267604 -1.362315 -389.20843 0 1405300 -389.20843 -389.20843 -1.4779338 -0.74335833 -1.2085406 -2.4819024 -389.20843 0 1405400 -389.20844 -389.20844 0.60342999 0.33278612 1.8773315 -0.39982767 -389.20844 0 1405500 -389.20844 -389.20844 -0.070835822 -0.17479673 -0.20690181 0.16919107 -389.20844 0 1405600 -389.20844 -389.20844 -0.15321791 -0.11518535 -0.097017399 -0.24745099 -389.20844 0 1405697 -389.20844 -389.20844 0.00065183169 0.034830304 -0.0090416351 -0.023833174 -389.20844 0 Loop time of 0.449556 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201806748 -389.20843574 -389.20843574 Force two-norm initial, final = 0.912994 5.35275e-05 Force max component initial, final = 0.853284 4.13515e-05 Final line search alpha, max atom move = 1 4.13515e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3602 | 0.3602 | 0.3602 | 0.0 | 80.12 Neigh | 0.032237 | 0.032237 | 0.032237 | 0.0 | 7.17 Comm | 0.015261 | 0.015261 | 0.015261 | 0.0 | 3.39 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.13 Other | | 0.0412 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 101 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405697 -389.2904 -389.2904 -295.90417 -140.04879 -75.963117 -671.7006 -389.2904 0 1405700 -389.29113 -389.29113 443.3513 303.06198 244.66131 782.3306 -389.29113 0 1405800 -389.29585 -389.29585 7.9668218 8.6212515 13.483492 1.7957223 -389.29585 0 1405900 -389.2959 -389.2959 5.4151273 5.4152075 1.165488 9.6646865 -389.2959 0 1406000 -389.29593 -389.29593 5.007345 1.2205361 5.7952785 8.0062205 -389.29593 0 1406100 -389.29597 -389.29597 0.88204533 0.43684134 1.187721 1.0215737 -389.29597 0 1406200 -389.29597 -389.29597 -0.0012746216 0.071951469 0.041206321 -0.11698165 -389.29597 0 1406300 -389.29597 -389.29597 5.7307746e-05 0.0031009048 0.0032714422 -0.0062004237 -389.29597 0 1406400 -389.29597 -389.29597 -4.6927984e-05 -3.0111162e-05 0.00047659187 -0.00058726466 -389.29597 0 1406500 -389.29597 -389.29597 -1.8071972e-07 9.0773519e-06 -5.5943104e-06 -4.0252007e-06 -389.29597 0 1406600 -389.29597 -389.29597 2.8131339e-09 3.2665066e-09 1.3471245e-09 3.8257705e-09 -389.29597 0 1406700 -389.29597 -389.29597 1.8131108e-11 7.6514592e-12 5.1954504e-10 -4.7280317e-10 -389.29597 0 Loop time of 0.634755 on 1 procs for 1003 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290401849 -389.295971448 -389.295971448 Force two-norm initial, final = 0.85245 2.38902e-12 Force max component initial, final = 0.797561 6.16568e-13 Final line search alpha, max atom move = 1 6.16568e-13 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4927 | 0.4927 | 0.4927 | 0.0 | 77.62 Neigh | 0.062623 | 0.062623 | 0.062623 | 0.0 | 9.87 Comm | 0.022213 | 0.022213 | 0.022213 | 0.0 | 3.50 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.12 Other | | 0.0563 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 206 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406700 -389.36128 -389.36128 -256.33533 -136.40708 -56.312119 -576.28678 -389.36128 0 1406800 -389.36549 -389.36549 -3.6018084 5.5948502 0.64549651 -17.045772 -389.36549 0 1406900 -389.36551 -389.36551 -1.6660095 0.2906221 -3.2980132 -1.9906374 -389.36551 0 1407000 -389.36551 -389.36551 -1.3425401 -0.29050073 -0.91199801 -2.8251216 -389.36551 0 1407100 -389.36551 -389.36551 0.15974299 0.25648822 0.22931017 -0.0065694199 -389.36551 0 1407200 -389.36551 -389.36551 0.11665456 0.0011029617 0.12254186 0.22631886 -389.36551 0 1407300 -389.36551 -389.36551 0.031513227 0.027480808 0.023209378 0.043849497 -389.36551 0 1407400 -389.36551 -389.36551 0.0027847774 -0.00042635014 0.0054711339 0.0033095485 -389.36551 0 1407500 -389.36551 -389.36551 -2.9851582e-06 -2.9386868e-06 -2.7705654e-06 -3.2462223e-06 -389.36551 0 1407566 -389.36551 -389.36551 -1.6961494e-08 -1.7613184e-08 -1.2499709e-08 -2.077159e-08 -389.36551 0 Loop time of 0.504319 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361284001 -389.365512646 -389.365512646 Force two-norm initial, final = 0.734919 5.39952e-11 Force max component initial, final = 0.683977 2.46589e-11 Final line search alpha, max atom move = 1 2.46589e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41418 | 0.41418 | 0.41418 | 0.0 | 82.13 Neigh | 0.026561 | 0.026561 | 0.026561 | 0.0 | 5.27 Comm | 0.016383 | 0.016383 | 0.016383 | 0.0 | 3.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.14 Other | | 0.0464 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407566 -389.40377 -389.40377 -165.36031 -60.61864 -58.135267 -377.32701 -389.40377 0 1407600 -389.40515 -389.40515 -8.3413964 4.2653302 8.8435131 -38.133033 -389.40515 0 1407700 -389.40522 -389.40522 1.8846317 3.8043326 -1.0071716 2.8567342 -389.40522 0 1407800 -389.40523 -389.40523 2.3046122 0.061106469 3.7340443 3.1186858 -389.40523 0 1407900 -389.40523 -389.40523 1.2514033 1.9886002 1.6722002 0.093409511 -389.40523 0 1408000 -389.40523 -389.40523 0.71117832 0.68029066 0.73818175 0.71506256 -389.40523 0 1408100 -389.40523 -389.40523 -0.01383702 0.037894907 -0.11666494 0.037258979 -389.40523 0 1408200 -389.40523 -389.40523 -0.017227872 -0.017242953 -0.018047763 -0.016392901 -389.40523 0 1408300 -389.40523 -389.40523 -0.00058516698 -0.0006474507 -0.00059998675 -0.00050806349 -389.40523 0 1408400 -389.40523 -389.40523 1.8678374e-07 1.0350654e-06 -2.873685e-07 -1.8734569e-07 -389.40523 0 1408406 -389.40523 -389.40523 3.1543881e-07 4.8568156e-07 2.3202434e-07 2.2861052e-07 -389.40523 0 Loop time of 0.486587 on 1 procs for 840 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403774585 -389.405234249 -389.405234249 Force two-norm initial, final = 0.474546 7.09932e-10 Force max component initial, final = 0.447674 5.7603e-10 Final line search alpha, max atom move = 1 5.7603e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40609 | 0.40609 | 0.40609 | 0.0 | 83.46 Neigh | 0.018379 | 0.018379 | 0.018379 | 0.0 | 3.78 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.25 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.13 Other | | 0.04555 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408406 -389.40411 -389.40411 5.4061278 48.062817 -35.319422 3.474988 -389.40411 0 1408500 -389.40414 -389.40414 0.00028377533 -0.001111523 0.0014540675 0.00050878152 -389.40414 0 1408600 -389.40414 -389.40414 2.6216427e-05 -9.6656566e-05 0.00013873399 3.6571856e-05 -389.40414 0 1408700 -389.40414 -389.40414 -1.4998597e-07 -1.8873001e-07 -1.3085733e-07 -1.3037057e-07 -389.40414 0 1408800 -389.40414 -389.40414 -1.2609394e-08 -1.8185402e-08 -1.4425125e-08 -5.2176542e-09 -389.40414 0 1408836 -389.40414 -389.40414 7.2877478e-09 -6.5394312e-09 1.6148845e-08 1.2253829e-08 -389.40414 0 Loop time of 0.23716 on 1 procs for 430 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404113208 -389.404143408 -389.404143408 Force two-norm initial, final = 0.0744631 2.57949e-11 Force max component initial, final = 0.0570115 1.91566e-11 Final line search alpha, max atom move = 1 1.91566e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20497 | 0.20497 | 0.20497 | 0.0 | 86.42 Neigh | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.49 Comm | 0.0073552 | 0.0073552 | 0.0073552 | 0.0 | 3.10 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.02 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.14 Other | | 0.02329 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408836 -389.36344 -389.36344 164.25509 117.28657 11.769505 363.70919 -389.36344 0 1408900 -389.3653 -389.3653 25.285697 20.611962 26.412129 28.833 -389.3653 0 1409000 -389.36533 -389.36533 -1.5038155 -3.4052509 0.75827553 -1.8644711 -389.36533 0 1409100 -389.36533 -389.36533 -0.66345228 0.80532692 -1.2159853 -1.5796984 -389.36533 0 1409200 -389.36533 -389.36533 -5.399201 -5.0795144 -6.6342173 -4.4838713 -389.36533 0 1409300 -389.36533 -389.36533 -0.002391915 0.0054715887 -0.014576865 0.0019295317 -389.36533 0 1409400 -389.36533 -389.36533 -5.8707171e-06 -2.0175587e-05 -3.4791643e-06 6.0426002e-06 -389.36533 0 1409500 -389.36533 -389.36533 -1.5176439e-06 -6.9433353e-06 5.3273054e-06 -2.9369018e-06 -389.36533 0 1409592 -389.36533 -389.36533 8.234597e-09 2.1216797e-08 -1.3376054e-08 1.6863047e-08 -389.36533 0 Loop time of 0.446544 on 1 procs for 756 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363437905 -389.365331375 -389.365331375 Force two-norm initial, final = 0.480566 6.89746e-11 Force max component initial, final = 0.431427 2.51728e-11 Final line search alpha, max atom move = 1 2.51728e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36902 | 0.36902 | 0.36902 | 0.0 | 82.64 Neigh | 0.018954 | 0.018954 | 0.018954 | 0.0 | 4.24 Comm | 0.01482 | 0.01482 | 0.01482 | 0.0 | 3.32 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.13 Other | | 0.04304 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409592 -389.29711 -389.29711 215.55214 99.911955 44.946839 501.79764 -389.29711 0 1409600 -389.30005 -389.30005 221.73197 306.0604 271.49296 87.642552 -389.30005 0 1409700 -389.30062 -389.30062 -3.1761217 -4.1162403 -2.8017454 -2.6103795 -389.30062 0 1409800 -389.30062 -389.30062 -1.5124076 -1.7352352 -2.0647432 -0.73724424 -389.30062 0 1409900 -389.30062 -389.30062 -1.4431796 -1.3978958 -1.05018 -1.8814631 -389.30062 0 1410000 -389.30062 -389.30062 -1.680194 -4.4049683 -0.52729146 -0.10832233 -389.30062 0 1410100 -389.30062 -389.30062 -0.99103571 -1.6405034 -1.4898569 0.15725312 -389.30062 0 1410200 -389.30062 -389.30062 -0.093088196 -0.1449746 -0.12726877 -0.007021224 -389.30062 0 1410300 -389.30062 -389.30062 -0.2340606 -0.63695532 -0.32639327 0.26116678 -389.30062 0 1410395 -389.30062 -389.30062 -5.9917879e-05 -0.0011996854 0.00011842442 0.0009015073 -389.30062 0 Loop time of 0.455086 on 1 procs for 803 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297106556 -389.300624269 -389.300624269 Force two-norm initial, final = 0.648482 4.67322e-06 Force max component initial, final = 0.595346 1.42384e-06 Final line search alpha, max atom move = 1 1.42384e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38417 | 0.38417 | 0.38417 | 0.0 | 84.42 Neigh | 0.010983 | 0.010983 | 0.010983 | 0.0 | 2.41 Comm | 0.014792 | 0.014792 | 0.014792 | 0.0 | 3.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.14 Other | | 0.04436 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 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 : 1410395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410395 -389.21441 -389.21441 250.06621 82.40113 70.056457 597.74105 -389.21441 0 1410400 -389.21782 -389.21782 -76.556343 -97.240513 -75.968584 -56.459931 -389.21782 0 1410500 -389.21891 -389.21891 1.2457908 2.2986695 -3.426858 4.8655609 -389.21891 0 1410600 -389.21892 -389.21892 -2.6030594 -1.4459417 -1.0094295 -5.353807 -389.21892 0 1410700 -389.21892 -389.21892 -1.0291706 -2.3365656 -1.452606 0.70165962 -389.21892 0 1410800 -389.21892 -389.21892 -0.011872221 -0.01172038 -0.023231208 -0.00066507564 -389.21892 0 1410900 -389.21892 -389.21892 -0.0019454213 -0.0015267451 -0.002542285 -0.0017672338 -389.21892 0 1411000 -389.21892 -389.21892 -3.9464811e-06 -3.6876514e-06 -3.9083418e-06 -4.2434502e-06 -389.21892 0 1411050 -389.21892 -389.21892 3.4404925e-10 -1.1988599e-09 -6.5613903e-09 8.7923979e-09 -389.21892 0 Loop time of 0.384028 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214405509 -389.218922826 -389.218922826 Force two-norm initial, final = 0.762211 1.50424e-10 Force max component initial, final = 0.709362 5.78857e-11 Final line search alpha, max atom move = 1 5.78857e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31215 | 0.31215 | 0.31215 | 0.0 | 81.28 Neigh | 0.022173 | 0.022173 | 0.022173 | 0.0 | 5.77 Comm | 0.012992 | 0.012992 | 0.012992 | 0.0 | 3.38 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.14 Other | | 0.03607 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411050 -389.12375 -389.12375 285.38696 99.429291 97.254825 659.47676 -389.12375 0 1411100 -389.12876 -389.12876 -41.439449 -30.706598 -47.456267 -46.155482 -389.12876 0 1411200 -389.12889 -389.12889 2.5082996 3.5861265 -0.8426896 4.781462 -389.12889 0 1411300 -389.12889 -389.12889 0.65411628 0.23500518 0.97022914 0.75711453 -389.12889 0 1411400 -389.1289 -389.1289 0.33506538 0.81166922 0.54963123 -0.35610431 -389.1289 0 1411500 -389.1289 -389.1289 -0.0064574594 -0.019796168 -0.0079977091 0.0084214991 -389.1289 0 1411600 -389.1289 -389.1289 0.00015870162 -0.00010466772 0.00015641701 0.00042435558 -389.1289 0 1411700 -389.1289 -389.1289 2.1421108e-08 -1.6472071e-07 3.6197756e-07 -1.3299352e-07 -389.1289 0 1411800 -389.1289 -389.1289 -3.4213354e-07 -2.7070715e-07 -2.8610582e-07 -4.6958766e-07 -389.1289 0 1411900 -389.1289 -389.1289 -1.9867073e-08 -3.460766e-08 -6.7306704e-09 -1.8262888e-08 -389.1289 0 1411955 -389.1289 -389.1289 4.2512497e-10 6.5864638e-11 6.4731423e-10 5.6219604e-10 -389.1289 0 Loop time of 0.526648 on 1 procs for 905 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123748214 -389.128896243 -389.128896243 Force two-norm initial, final = 0.840501 1.52059e-12 Force max component initial, final = 0.782879 7.68776e-13 Final line search alpha, max atom move = 1 7.68776e-13 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43832 | 0.43832 | 0.43832 | 0.0 | 83.23 Neigh | 0.018446 | 0.018446 | 0.018446 | 0.0 | 3.50 Comm | 0.017456 | 0.017456 | 0.017456 | 0.0 | 3.31 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.14 Other | | 0.05154 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411955 -389.03368 -389.03368 313.8191 126.27573 130.51011 684.67146 -389.03368 0 1412000 -389.03889 -389.03889 -18.215184 -12.635292 -10.534832 -31.475428 -389.03889 0 1412100 -389.03907 -389.03907 -0.06098718 -0.45310264 0.10778874 0.16235236 -389.03907 0 1412200 -389.03907 -389.03907 -0.016427875 -0.069518866 0.20162838 -0.18139314 -389.03907 0 1412300 -389.03907 -389.03907 0.00021241942 0.00021880424 0.0003024267 0.00011602733 -389.03907 0 1412400 -389.03907 -389.03907 -5.0356825e-10 -4.1066469e-07 3.4831027e-07 6.0843707e-08 -389.03907 0 1412472 -389.03907 -389.03907 -6.928884e-08 -5.8392818e-08 -4.9429906e-08 -1.0004379e-07 -389.03907 0 Loop time of 0.308782 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033678596 -389.03906829 -389.03906829 Force two-norm initial, final = 0.878294 1.49806e-10 Force max component initial, final = 0.813111 1.188e-10 Final line search alpha, max atom move = 1 1.188e-10 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24553 | 0.24553 | 0.24553 | 0.0 | 79.51 Neigh | 0.024 | 0.024 | 0.024 | 0.0 | 7.77 Comm | 0.010585 | 0.010585 | 0.010585 | 0.0 | 3.43 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.03 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.13 Other | | 0.02819 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412472 -388.95221 -388.95221 318.79242 147.31009 140.26169 668.80548 -388.95221 0 1412500 -388.95688 -388.95688 -7.4527718 -12.334276 -2.1009881 -7.9230516 -388.95688 0 1412600 -388.95739 -388.95739 -2.5847055 -4.7443852 -5.6809916 2.6712604 -388.95739 0 1412700 -388.95739 -388.95739 -2.146656 -2.0003786 -3.2195379 -1.2200515 -388.95739 0 1412800 -388.95739 -388.95739 -1.1534684 -1.2434606 -2.0412478 -0.17569676 -388.95739 0 1412900 -388.9574 -388.9574 -0.93911959 -1.0652271 -1.5497146 -0.20241712 -388.9574 0 1413000 -388.9574 -388.9574 -0.37631999 -0.45271461 -0.79304037 0.11679502 -388.9574 0 1413100 -388.9574 -388.9574 -0.2005909 -0.20045857 -0.19735317 -0.20396096 -388.9574 0 1413200 -388.9574 -388.9574 0.0039835124 0.0078194097 -0.0071437097 0.011274837 -388.9574 0 1413300 -388.9574 -388.9574 3.2923612e-05 0.0001747693 -2.3690959e-05 -5.2307502e-05 -388.9574 0 1413400 -388.9574 -388.9574 0.0003625287 0.00031591752 0.00037854503 0.00039312355 -388.9574 0 1413500 -388.9574 -388.9574 7.4629516e-07 -2.3025395e-07 2.3901969e-06 7.8942565e-08 -388.9574 0 1413600 -388.9574 -388.9574 9.9414999e-10 -1.2760385e-07 1.0057684e-07 3.000946e-08 -388.9574 0 1413686 -388.9574 -388.9574 -3.0079082e-09 -6.8402885e-09 -4.0920699e-09 1.9086337e-09 -388.9574 0 Loop time of 0.698961 on 1 procs for 1214 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 = -388.95221343 -388.957396076 -388.957396076 Force two-norm initial, final = 0.862985 1.27749e-11 Force max component initial, final = 0.794649 8.13162e-12 Final line search alpha, max atom move = 1 8.13162e-12 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59129 | 0.59129 | 0.59129 | 0.0 | 84.60 Neigh | 0.015781 | 0.015781 | 0.015781 | 0.0 | 2.26 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 3.21 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.03 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.15 Other | | 0.06825 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413686 -388.88472 -388.88472 289.47648 142.73056 121.73777 603.9611 -388.88472 0 1413700 -388.88836 -388.88836 -18.189199 -37.100428 -38.404838 20.937669 -388.88836 0 1413800 -388.88904 -388.88904 -0.80136883 -1.1393916 -0.58197188 -0.68274302 -388.88904 0 1413900 -388.88904 -388.88904 -0.00022140978 0.16682149 -0.3356557 0.16816998 -388.88904 0 1414000 -388.88904 -388.88904 -0.0041523098 0.0076409314 -0.00010556938 -0.019992291 -388.88904 0 1414100 -388.88904 -388.88904 0.00027916633 0.00027166783 0.00020797627 0.00035785488 -388.88904 0 1414200 -388.88904 -388.88904 -9.9465205e-08 -1.1399973e-07 -9.1738942e-08 -9.2656942e-08 -388.88904 0 1414265 -388.88904 -388.88904 -7.1444954e-09 -7.8706665e-09 -3.1101299e-09 -1.045269e-08 -388.88904 0 Loop time of 0.362731 on 1 procs for 579 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.88472034 -388.88903661 -388.88903661 Force two-norm initial, final = 0.779068 1.67503e-11 Force max component initial, final = 0.717985 1.24252e-11 Final line search alpha, max atom move = 1 1.24252e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29045 | 0.29045 | 0.29045 | 0.0 | 80.07 Neigh | 0.024736 | 0.024736 | 0.024736 | 0.0 | 6.82 Comm | 0.012479 | 0.012479 | 0.012479 | 0.0 | 3.44 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.03 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.14 Other | | 0.03447 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 71 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414265 -388.83297 -388.83297 235.73024 131.55298 83.225503 492.41225 -388.83297 0 1414300 -388.83575 -388.83575 9.2476083 13.768751 -16.171421 30.145495 -388.83575 0 1414400 -388.83595 -388.83595 0.90235217 1.5722486 1.1672654 -0.032457483 -388.83595 0 1414500 -388.83595 -388.83595 0.47932928 0.90030832 -0.16364791 0.70132742 -388.83595 0 1414600 -388.83595 -388.83595 0.46575066 0.17579195 0.24326717 0.97819285 -388.83595 0 1414700 -388.83595 -388.83595 -0.00028612381 0.00013122532 -0.00012361481 -0.00086598192 -388.83595 0 1414800 -388.83595 -388.83595 0.00020697922 0.00017615839 0.00024606817 0.0001987111 -388.83595 0 1414900 -388.83595 -388.83595 -1.5937051e-07 1.0619168e-06 -6.3963985e-06 4.8563701e-06 -388.83595 0 1415000 -388.83595 -388.83595 -5.7116544e-10 -1.4021699e-09 -4.1603214e-09 3.8489951e-09 -388.83595 0 1415036 -388.83595 -388.83595 3.8732195e-08 5.5409654e-08 2.6737994e-08 3.4048936e-08 -388.83595 0 Loop time of 0.479989 on 1 procs for 771 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.832972104 -388.835949381 -388.835949381 Force two-norm initial, final = 0.635641 8.3758e-11 Force max component initial, final = 0.585672 6.59266e-11 Final line search alpha, max atom move = 1 6.59266e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39215 | 0.39215 | 0.39215 | 0.0 | 81.70 Neigh | 0.024611 | 0.024611 | 0.024611 | 0.0 | 5.13 Comm | 0.016092 | 0.016092 | 0.016092 | 0.0 | 3.35 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.13 Other | | 0.04637 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415036 -388.79587 -388.79587 179.13765 123.13143 42.662922 371.6186 -388.79587 0 1415100 -388.79758 -388.79758 22.655544 10.366004 38.119816 19.480811 -388.79758 0 1415200 -388.79764 -388.79764 -0.10761112 -0.66910406 -0.16899473 0.51526544 -388.79764 0 1415300 -388.79764 -388.79764 0.0015083104 -0.056670716 0.074381457 -0.01318581 -388.79764 0 1415400 -388.79764 -388.79764 -2.0781483e-05 1.8829996e-06 -4.1256759e-07 -6.381488e-05 -388.79764 0 1415500 -388.79764 -388.79764 -9.6516545e-10 5.926797e-09 4.9196202e-09 -1.3741914e-08 -388.79764 0 1415535 -388.79764 -388.79764 -8.2443175e-10 2.5894454e-09 7.7637702e-09 -1.2826511e-08 -388.79764 0 Loop time of 0.316285 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.795866443 -388.797642716 -388.797642716 Force two-norm initial, final = 0.483948 1.8581e-11 Force max component initial, final = 0.442188 1.52615e-11 Final line search alpha, max atom move = 1 1.52615e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25323 | 0.25323 | 0.25323 | 0.0 | 80.06 Neigh | 0.021252 | 0.021252 | 0.021252 | 0.0 | 6.72 Comm | 0.010925 | 0.010925 | 0.010925 | 0.0 | 3.45 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.13 Other | | 0.03036 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415535 -388.77279 -388.77279 131.29316 117.4104 11.495756 264.97334 -388.77279 0 1415600 -388.77369 -388.77369 2.2327241 1.2399413 3.0799481 2.378283 -388.77369 0 1415700 -388.77371 -388.77371 -0.7988983 -1.2149818 -0.38564752 -0.79606562 -388.77371 0 1415800 -388.77371 -388.77371 0.045131733 0.515924 -0.069249614 -0.31127919 -388.77371 0 1415900 -388.77371 -388.77371 -0.00049173424 3.7573122e-06 0.00012633461 -0.0016052946 -388.77371 0 1416000 -388.77371 -388.77371 -6.8734412e-09 2.6653207e-07 -1.5555253e-07 -1.3159986e-07 -388.77371 0 1416100 -388.77371 -388.77371 -4.4892963e-08 -2.5845042e-08 -8.0907015e-08 -2.7926833e-08 -388.77371 0 1416124 -388.77371 -388.77371 1.6478293e-09 6.799891e-10 -1.1469944e-09 5.4104931e-09 -388.77371 0 Loop time of 0.370202 on 1 procs for 589 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772793396 -388.773714901 -388.773714901 Force two-norm initial, final = 0.354783 7.03811e-12 Force max component initial, final = 0.315399 6.43992e-12 Final line search alpha, max atom move = 1 6.43992e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30212 | 0.30212 | 0.30212 | 0.0 | 81.61 Neigh | 0.018598 | 0.018598 | 0.018598 | 0.0 | 5.02 Comm | 0.012496 | 0.012496 | 0.012496 | 0.0 | 3.38 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.14 Other | | 0.03639 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416124 -388.76298 -388.76298 94.499154 106.45179 0.3961873 176.64949 -388.76298 0 1416200 -388.76335 -388.76335 -0.25924409 -9.1964294 -0.3440728 8.7627699 -388.76335 0 1416300 -388.76335 -388.76335 0.16259685 0.75059772 0.038641943 -0.30144911 -388.76335 0 1416400 -388.76335 -388.76335 0.11013949 0.033067894 0.088103619 0.20924696 -388.76335 0 1416500 -388.76335 -388.76335 -0.0073854186 0.019629134 -0.017713256 -0.024072134 -388.76335 0 1416600 -388.76335 -388.76335 7.6444042e-05 3.3737052e-05 0.00015305949 4.2535583e-05 -388.76335 0 1416697 -388.76335 -388.76335 3.3326322e-07 6.1930035e-07 3.2168139e-07 5.8807927e-08 -388.76335 0 Loop time of 0.347808 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.762978847 -388.763354626 -388.763354626 Force two-norm initial, final = 0.249889 8.34855e-10 Force max component initial, final = 0.210322 7.37404e-10 Final line search alpha, max atom move = 1 7.37404e-10 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29249 | 0.29249 | 0.29249 | 0.0 | 84.10 Neigh | 0.008261 | 0.008261 | 0.008261 | 0.0 | 2.38 Comm | 0.011295 | 0.011295 | 0.011295 | 0.0 | 3.25 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.13 Other | | 0.03522 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 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 : 1416697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416697 -388.76561 -388.76561 -3.9579641 -27.491269 -9.0466856 24.664062 -388.76561 0 1416700 -388.76561 -388.76561 2.6200816 31.821958 -3.7248835 -20.23683 -388.76561 0 1416800 -388.76562 -388.76562 -0.065062347 0.31885592 0.23247849 -0.74652145 -388.76562 0 1416900 -388.76562 -388.76562 0.010508975 -0.0029385373 0.0061426922 0.028322769 -388.76562 0 1417000 -388.76562 -388.76562 0.005180596 0.0034529991 0.00056746228 0.011521327 -388.76562 0 1417100 -388.76562 -388.76562 2.8454262e-06 5.492025e-05 1.7482656e-05 -6.3866627e-05 -388.76562 0 1417102 -388.76562 -388.76562 0.00077776249 0.0017113386 -0.00086365928 0.0014856082 -388.76562 0 Loop time of 0.24118 on 1 procs for 405 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.76560752 -388.765616183 -388.765616183 Force two-norm initial, final = 0.0462079 2.89556e-06 Force max component initial, final = 0.0327378 2.03801e-06 Final line search alpha, max atom move = 1 2.03801e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20525 | 0.20525 | 0.20525 | 0.0 | 85.10 Neigh | 0.0023866 | 0.0023866 | 0.0023866 | 0.0 | 0.99 Comm | 0.0079317 | 0.0079317 | 0.0079317 | 0.0 | 3.29 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.15 Other | | 0.02517 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417102 -388.77996 -388.77996 -70.714028 -96.816384 -18.684867 -96.640832 -388.77996 0 1417200 -388.78023 -388.78023 -0.22065768 -2.2544836 0.78807982 0.80443075 -388.78023 0 1417300 -388.78024 -388.78024 -0.021743181 0.02501153 -0.030087 -0.060154073 -388.78024 0 1417400 -388.78024 -388.78024 -0.012582584 -0.0065868057 -0.064147708 0.032986761 -388.78024 0 1417500 -388.78024 -388.78024 -0.03898908 -0.032252828 -0.045441187 -0.039273226 -388.78024 0 1417600 -388.78024 -388.78024 -7.4445909e-06 0.00013513946 -0.00010663553 -5.0837704e-05 -388.78024 0 1417700 -388.78024 -388.78024 -8.2740445e-07 1.5758646e-05 -1.1884448e-05 -6.356411e-06 -388.78024 0 1417800 -388.78024 -388.78024 6.1209525e-08 5.9301182e-08 6.7617969e-08 5.6709423e-08 -388.78024 0 1417900 -388.78024 -388.78024 9.7006239e-09 1.1214828e-08 1.9289114e-08 -1.4020704e-09 -388.78024 0 1417931 -388.78024 -388.78024 -1.1877123e-09 -1.2838219e-09 -1.7359222e-09 -5.4339283e-10 -388.78024 0 Loop time of 0.452142 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.77996262 -388.780235211 -388.780235211 Force two-norm initial, final = 0.172148 3.5499e-12 Force max component initial, final = 0.115293 2.06678e-12 Final line search alpha, max atom move = 1 2.06678e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38612 | 0.38612 | 0.38612 | 0.0 | 85.40 Neigh | 0.0049133 | 0.0049133 | 0.0049133 | 0.0 | 1.09 Comm | 0.014743 | 0.014743 | 0.014743 | 0.0 | 3.26 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.14 Other | | 0.04562 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 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 : 1417931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417931 -388.80683 -388.80683 -106.79872 -116.45866 -34.394952 -169.54254 -388.80683 0 1418000 -388.80755 -388.80755 2.3884394 4.5981219 1.7194679 0.84772839 -388.80755 0 1418100 -388.80756 -388.80756 -0.89678144 -0.77367394 -0.20621133 -1.710459 -388.80756 0 1418200 -388.80756 -388.80756 -0.88465057 0.44150071 -1.4092277 -1.6862247 -388.80756 0 1418300 -388.80756 -388.80756 3.2017625 4.1352272 2.9803719 2.4896882 -388.80756 0 1418400 -388.80756 -388.80756 0.009712812 0.0085887591 0.011422427 0.0091272501 -388.80756 0 1418500 -388.80756 -388.80756 9.9396893e-05 -0.00030271303 0.00069864318 -9.7739474e-05 -388.80756 0 1418541 -388.80756 -388.80756 -0.00043613326 -0.00062167312 -0.00021349008 -0.00047323657 -388.80756 0 Loop time of 0.343405 on 1 procs for 610 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.806834864 -388.80755905 -388.80755905 Force two-norm initial, final = 0.261648 1.03647e-06 Force max component initial, final = 0.20187 7.40153e-07 Final line search alpha, max atom move = 1 7.40153e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28632 | 0.28632 | 0.28632 | 0.0 | 83.38 Neigh | 0.011632 | 0.011632 | 0.011632 | 0.0 | 3.39 Comm | 0.011448 | 0.011448 | 0.011448 | 0.0 | 3.33 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.14 Other | | 0.03345 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 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 : 1418541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418541 -388.84649 -388.84649 -136.88937 -110.54812 -54.405172 -245.71481 -388.84649 0 1418600 -388.84782 -388.84782 -11.135765 0.66224891 -23.986682 -10.082861 -388.84782 0 1418700 -388.84784 -388.84784 1.8939772 0.89078851 2.3461989 2.4449441 -388.84784 0 1418800 -388.84784 -388.84784 1.3814646 1.2677847 2.3533006 0.52330841 -388.84784 0 1418900 -388.84784 -388.84784 1.2401964 1.5584456 0.77162325 1.3905205 -388.84784 0 1419000 -388.84785 -388.84785 -1.1410148 -1.5334412 -1.1617315 -0.72787187 -388.84785 0 1419100 -388.84785 -388.84785 -0.37852244 -0.36918758 -0.34874427 -0.41763546 -388.84785 0 1419200 -388.84785 -388.84785 -0.36076713 -0.64926756 -0.51475339 0.081719558 -388.84785 0 1419300 -388.84785 -388.84785 -0.032264724 -0.047820588 -0.022022616 -0.02695097 -388.84785 0 1419400 -388.84785 -388.84785 5.3520974e-05 3.6480744e-05 6.6439097e-05 5.764308e-05 -388.84785 0 1419500 -388.84785 -388.84785 -4.2460746e-08 4.0889713e-07 -8.7863789e-08 -4.4841558e-07 -388.84785 0 1419600 -388.84785 -388.84785 -9.3714954e-09 -6.9333997e-09 1.1151299e-08 -3.2332386e-08 -388.84785 0 1419683 -388.84785 -388.84785 4.2850049e-09 1.0096754e-08 9.5035129e-10 1.8079099e-09 -388.84785 0 Loop time of 0.630196 on 1 procs for 1142 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.846493484 -388.847847005 -388.847847005 Force two-norm initial, final = 0.345966 1.34474e-11 Force max component initial, final = 0.292504 1.20174e-11 Final line search alpha, max atom move = 1 1.20174e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53477 | 0.53477 | 0.53477 | 0.0 | 84.86 Neigh | 0.012655 | 0.012655 | 0.012655 | 0.0 | 2.01 Comm | 0.020197 | 0.020197 | 0.020197 | 0.0 | 3.20 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.14 Other | | 0.06154 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 42 Dangerous builds = 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 : 1419683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419683 -388.89865 -388.89865 -191.98891 -148.7757 -79.448913 -347.74211 -388.89865 0 1419700 -388.90068 -388.90068 16.378824 31.050701 0.69701369 17.388757 -388.90068 0 1419800 -388.901 -388.901 3.0191391 3.9377067 6.1253716 -1.0056612 -388.901 0 1419900 -388.90101 -388.90101 2.2940799 2.4619407 -0.16251196 4.5828109 -388.90101 0 1420000 -388.90102 -388.90102 1.7758856 -0.43785604 2.6628393 3.1026737 -388.90102 0 1420100 -388.90103 -388.90103 1.0433113 1.2428911 1.3934222 0.49362063 -388.90103 0 1420200 -388.90103 -388.90103 0.53952879 0.74017968 0.48241065 0.39599606 -388.90103 0 1420300 -388.90103 -388.90103 0.43538133 0.27826978 0.64106086 0.38681336 -388.90103 0 1420400 -388.90103 -388.90103 0.11573784 -0.43492353 0.39627641 0.38586066 -388.90103 0 1420500 -388.90103 -388.90103 -0.11942425 -0.22501113 -0.26398121 0.13071958 -388.90103 0 1420600 -388.90103 -388.90103 0.0026362247 0.00010330795 -0.00016310662 0.0079684727 -388.90103 0 1420634 -388.90103 -388.90103 0.017753143 0.0049358642 0.016514067 0.031809497 -388.90103 0 Loop time of 0.554621 on 1 procs for 951 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.898646954 -388.901028919 -388.901028919 Force two-norm initial, final = 0.483287 4.38945e-05 Force max component initial, final = 0.413847 3.78554e-05 Final line search alpha, max atom move = 1 3.78554e-05 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45764 | 0.45764 | 0.45764 | 0.0 | 82.51 Neigh | 0.025112 | 0.025112 | 0.025112 | 0.0 | 4.53 Comm | 0.018171 | 0.018171 | 0.018171 | 0.0 | 3.28 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.13 Other | | 0.05283 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420634 -388.96314 -388.96314 -230.60971 -162.59161 -101.14813 -428.0894 -388.96314 0 1420700 -388.96639 -388.96639 -1.3009458 -1.1032749 -1.2379306 -1.5616319 -388.96639 0 1420800 -388.96644 -388.96644 0.011882094 0.03981291 0.13592618 -0.14009281 -388.96644 0 1420900 -388.96644 -388.96644 -0.017615408 -0.058149266 0.082544481 -0.077241439 -388.96644 0 1421000 -388.96644 -388.96644 0.0069781521 -0.015428218 0.046641221 -0.010278546 -388.96644 0 1421100 -388.96644 -388.96644 0.0205051 0.0017616321 0.04230676 0.017446908 -388.96644 0 1421107 -388.96644 -388.96644 -0.020658072 -0.026337299 -0.014746312 -0.020890607 -388.96644 0 Loop time of 0.27417 on 1 procs for 473 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.96314199 -388.966439458 -388.966439458 Force two-norm initial, final = 0.585296 4.46561e-05 Force max component initial, final = 0.509283 3.1322e-05 Final line search alpha, max atom move = 1 3.1322e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22426 | 0.22426 | 0.22426 | 0.0 | 81.79 Neigh | 0.013744 | 0.013744 | 0.013744 | 0.0 | 5.01 Comm | 0.0093491 | 0.0093491 | 0.0093491 | 0.0 | 3.41 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.14 Other | | 0.02637 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421107 -389.03798 -389.03798 -285.01867 -195.06408 -107.98456 -552.00736 -389.03798 0 1421200 -389.04255 -389.04255 -5.0071004 -3.9369302 -5.5632576 -5.5211133 -389.04255 0 1421300 -389.04256 -389.04256 -1.52199 -2.2600324 -3.3010682 0.99513058 -389.04256 0 1421400 -389.04256 -389.04256 -0.58070769 -0.81853556 -0.18173089 -0.74185661 -389.04256 0 1421500 -389.04256 -389.04256 0.10414691 0.10643375 0.099988081 0.10601888 -389.04256 0 1421600 -389.04256 -389.04256 -0.003361325 -0.0040449252 0.00047091044 -0.0065099601 -389.04256 0 1421700 -389.04256 -389.04256 -2.0689804e-05 -6.7870443e-05 -0.00038649012 0.00039229115 -389.04256 0 1421800 -389.04256 -389.04256 0.0002776926 0.00013909516 0.00052743708 0.00016654556 -389.04256 0 1421900 -389.04256 -389.04256 -1.3720279e-08 1.4639859e-07 -1.3975223e-07 -4.780719e-08 -389.04256 0 1422000 -389.04256 -389.04256 3.6144099e-09 2.9746218e-09 1.3234222e-09 6.5451858e-09 -389.04256 0 1422100 -389.04256 -389.04256 7.4543676e-09 -6.5868332e-09 9.2104784e-09 1.9739458e-08 -389.04256 0 1422121 -389.04256 -389.04256 -3.9473112e-09 -9.4959838e-09 -1.8526089e-09 -4.9334092e-10 -389.04256 0 Loop time of 0.568377 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037984931 -389.042563383 -389.042563383 Force two-norm initial, final = 0.736512 1.7721e-11 Force max component initial, final = 0.656425 1.12872e-11 Final line search alpha, max atom move = 1 1.12872e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48057 | 0.48057 | 0.48057 | 0.0 | 84.55 Neigh | 0.011274 | 0.011274 | 0.011274 | 0.0 | 1.98 Comm | 0.018746 | 0.018746 | 0.018746 | 0.0 | 3.30 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.14 Other | | 0.05682 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422121 -389.12064 -389.12064 -287.1418 -168.76928 -87.386257 -605.26985 -389.12064 0 1422200 -389.1257 -389.1257 8.6742467 -17.811813 20.86658 22.967973 -389.1257 0 1422300 -389.12577 -389.12577 0.61025283 -0.14526074 -0.2457939 2.2218131 -389.12577 0 1422400 -389.12577 -389.12577 0.10715268 0.2535088 0.098008049 -0.030058816 -389.12577 0 1422500 -389.12577 -389.12577 -0.022305095 -0.15610358 0.0064398223 0.082748473 -389.12577 0 1422600 -389.12577 -389.12577 -0.036640198 -0.037150278 -0.030903901 -0.041866415 -389.12577 0 1422700 -389.12577 -389.12577 0.00066509232 -4.9390052e-06 0.0009728976 0.0010273184 -389.12577 0 1422800 -389.12577 -389.12577 -7.0836056e-07 -6.4027728e-07 -5.232908e-07 -9.6151361e-07 -389.12577 0 1422900 -389.12577 -389.12577 -7.5083177e-09 -4.9149702e-09 4.577179e-09 -2.2187162e-08 -389.12577 0 1423000 -389.12577 -389.12577 2.8977345e-08 3.6481228e-08 3.7252522e-08 1.3198285e-08 -389.12577 0 1423071 -389.12577 -389.12577 1.5305062e-09 1.3104064e-09 9.6682241e-10 2.3142898e-09 -389.12577 0 Loop time of 0.543856 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120640569 -389.125770847 -389.125770847 Force two-norm initial, final = 0.78439 5.22979e-12 Force max component initial, final = 0.719398 2.75098e-12 Final line search alpha, max atom move = 1 2.75098e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44715 | 0.44715 | 0.44715 | 0.0 | 82.22 Neigh | 0.024028 | 0.024028 | 0.024028 | 0.0 | 4.42 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 3.38 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.14 Other | | 0.05341 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423071 -389.20487 -389.20487 -271.20295 -127.92829 -63.172455 -622.50812 -389.20487 0 1423100 -389.20943 -389.20943 -19.246231 2.7601832 4.3079754 -64.806853 -389.20943 0 1423200 -389.21004 -389.21004 0.4993663 0.86167413 0.34371212 0.29271265 -389.21004 0 1423300 -389.21004 -389.21004 0.063156761 0.14129773 -0.070603898 0.11877645 -389.21004 0 1423400 -389.21004 -389.21004 0.099058335 0.309937 -0.19413996 0.18137797 -389.21004 0 1423500 -389.21004 -389.21004 -0.085260281 -0.10265746 -0.065231975 -0.087891411 -389.21004 0 1423501 -389.21004 -389.21004 0.01814815 0.040973291 -0.017434133 0.03090529 -389.21004 0 Loop time of 0.278346 on 1 procs for 430 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.204871283 -389.21003874 -389.21003874 Force two-norm initial, final = 0.789168 0.000111203 Force max component initial, final = 0.739519 4.86482e-05 Final line search alpha, max atom move = 1 4.86482e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20922 | 0.20922 | 0.20922 | 0.0 | 75.16 Neigh | 0.032628 | 0.032628 | 0.032628 | 0.0 | 11.72 Comm | 0.010364 | 0.010364 | 0.010364 | 0.0 | 3.72 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.13 Other | | 0.02571 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423501 -389.2835 -389.2835 -262.92897 -119.63304 -51.360049 -617.79383 -389.2835 0 1423600 -389.28829 -389.28829 9.6684293 5.4994014 11.666391 11.839495 -389.28829 0 1423700 -389.28833 -389.28833 2.6943524 0.8768034 4.4427107 2.7635431 -389.28833 0 1423800 -389.28833 -389.28833 1.6314079 0.77866714 2.0782885 2.0372681 -389.28833 0 1423900 -389.28834 -389.28834 0.21187308 0.28353082 0.26559303 0.086495386 -389.28834 0 1424000 -389.28835 -389.28835 0.31992499 0.42610298 0.38734276 0.14632923 -389.28835 0 1424100 -389.28835 -389.28835 0.42916737 0.93161231 0.2868702 0.069019607 -389.28835 0 1424200 -389.28835 -389.28835 0.11126926 0.32256086 0.18092224 -0.16967533 -389.28835 0 1424300 -389.28835 -389.28835 -0.032879181 -0.027224101 -0.034758928 -0.036654514 -389.28835 0 1424400 -389.28835 -389.28835 2.2128587e-06 7.4030279e-06 -1.2921864e-05 1.2157412e-05 -389.28835 0 1424500 -389.28835 -389.28835 1.138679e-07 1.6022924e-07 7.1055211e-07 -5.2917764e-07 -389.28835 0 1424600 -389.28835 -389.28835 -1.1895688e-07 -1.6221051e-07 -6.9510164e-08 -1.2514997e-07 -389.28835 0 1424669 -389.28835 -389.28835 7.9477427e-09 3.3212925e-09 1.0864818e-08 9.6571177e-09 -389.28835 0 Loop time of 0.702536 on 1 procs for 1168 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283504575 -389.288345567 -389.288345567 Force two-norm initial, final = 0.778753 1.79993e-11 Force max component initial, final = 0.733583 1.28943e-11 Final line search alpha, max atom move = 1 1.28943e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56631 | 0.56631 | 0.56631 | 0.0 | 80.61 Neigh | 0.042395 | 0.042395 | 0.042395 | 0.0 | 6.03 Comm | 0.024353 | 0.024353 | 0.024353 | 0.0 | 3.47 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.14 Other | | 0.06836 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 122 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424669 -389.34799 -389.34799 -234.34338 -127.48882 -32.212032 -543.32928 -389.34799 0 1424700 -389.35137 -389.35137 -49.155468 -15.359238 3.7457744 -135.85294 -389.35137 0 1424800 -389.35179 -389.35179 -12.507823 -17.13855 -13.494008 -6.8909119 -389.35179 0 1424900 -389.35179 -389.35179 0.68159479 0.66671957 -0.83530942 2.2133742 -389.35179 0 1425000 -389.35179 -389.35179 1.0043669 -0.52440276 1.3566667 2.1808368 -389.35179 0 1425100 -389.35179 -389.35179 -0.33272775 0.41751626 -0.62201897 -0.79368055 -389.35179 0 1425200 -389.35179 -389.35179 -0.0015113799 -0.0011914977 -0.0017230955 -0.0016195466 -389.35179 0 1425300 -389.35179 -389.35179 -7.4177933e-05 -0.00014504925 -8.6109878e-05 8.6253279e-06 -389.35179 0 1425400 -389.35179 -389.35179 -1.4433345e-06 9.4018117e-06 1.5133638e-05 -2.8865454e-05 -389.35179 0 1425500 -389.35179 -389.35179 -2.4165207e-07 -2.1050012e-07 -1.9659571e-07 -3.1786038e-07 -389.35179 0 1425570 -389.35179 -389.35179 -2.5886038e-10 4.9266707e-11 -3.6444819e-10 -4.6139966e-10 -389.35179 0 Loop time of 0.516785 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34798975 -389.351794329 -389.351794329 Force two-norm initial, final = 0.689235 1.51472e-12 Force max component initial, final = 0.644895 5.4778e-13 Final line search alpha, max atom move = 1 5.4778e-13 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42218 | 0.42218 | 0.42218 | 0.0 | 81.69 Neigh | 0.025652 | 0.025652 | 0.025652 | 0.0 | 4.96 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 3.46 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.14 Other | | 0.05023 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 89 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425570 -389.38808 -389.38808 -155.95979 -85.893782 -8.834559 -373.15102 -389.38808 0 1425600 -389.38936 -389.38936 15.734123 18.953615 13.452454 14.796299 -389.38936 0 1425700 -389.3895 -389.3895 -3.0821431 -4.9629887 -2.0644206 -2.2190198 -389.3895 0 1425800 -389.3895 -389.3895 1.5886808 2.1629671 -0.041165487 2.6442407 -389.3895 0 1425900 -389.3895 -389.3895 0.025043069 -0.11627588 -0.21319113 0.40459622 -389.3895 0 1426000 -389.3895 -389.3895 0.067533359 0.066064394 0.078168496 0.058367187 -389.3895 0 1426100 -389.3895 -389.3895 0.003675519 0.0041766142 0.0038871972 0.0029627456 -389.3895 0 1426200 -389.3895 -389.3895 6.6649858e-05 0.00016942275 7.7392291e-05 -4.6865466e-05 -389.3895 0 1426300 -389.3895 -389.3895 -1.8232295e-05 -1.8333295e-05 -1.8789372e-05 -1.7574216e-05 -389.3895 0 1426400 -389.3895 -389.3895 -1.0351672e-08 -1.7653153e-08 -1.1215264e-08 -2.1866001e-09 -389.3895 0 1426442 -389.3895 -389.3895 -1.6614769e-09 -1.5860419e-09 -3.682969e-09 2.8458003e-10 -389.3895 0 Loop time of 0.484279 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3880792 -389.389499437 -389.389499437 Force two-norm initial, final = 0.469029 7.58051e-12 Force max component initial, final = 0.442744 4.36855e-12 Final line search alpha, max atom move = 1 4.36855e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40851 | 0.40851 | 0.40851 | 0.0 | 84.35 Neigh | 0.011082 | 0.011082 | 0.011082 | 0.0 | 2.29 Comm | 0.01592 | 0.01592 | 0.01592 | 0.0 | 3.29 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.15 Other | | 0.04792 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426442 -389.38815 -389.38815 28.570496 38.427277 33.427312 13.8569 -389.38815 0 1426500 -389.3882 -389.3882 0.041834022 -0.12225918 0.31496701 -0.067205769 -389.3882 0 1426600 -389.3882 -389.3882 -0.015279443 0.0023285184 -0.063588721 0.015421873 -389.3882 0 1426700 -389.3882 -389.3882 -3.2967266e-05 -0.00020473425 -0.00041355636 0.00051938881 -389.3882 0 1426800 -389.3882 -389.3882 -2.1530415e-06 -1.3007747e-05 -2.5711701e-05 3.2260323e-05 -389.3882 0 1426892 -389.3882 -389.3882 -1.6944099e-06 -1.6194042e-06 -1.7357818e-06 -1.7280436e-06 -389.3882 0 Loop time of 0.258754 on 1 procs for 450 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388152549 -389.388204999 -389.388204999 Force two-norm initial, final = 0.0698496 3.50856e-09 Force max component initial, final = 0.0455845 2.05907e-09 Final line search alpha, max atom move = 1 2.05907e-09 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22071 | 0.22071 | 0.22071 | 0.0 | 85.30 Neigh | 0.0022278 | 0.0022278 | 0.0022278 | 0.0 | 0.86 Comm | 0.0084367 | 0.0084367 | 0.0084367 | 0.0 | 3.26 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.14 Other | | 0.02696 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426892 -389.34635 -389.34635 183.08124 121.1686 48.746234 379.32889 -389.34635 0 1426900 -389.34805 -389.34805 142.22989 183.52601 227.63988 15.523767 -389.34805 0 1427000 -389.34849 -389.34849 -0.44861639 -0.59180138 -0.11208244 -0.64196534 -389.34849 0 1427100 -389.3485 -389.3485 -0.11953299 -0.11342813 -0.11248267 -0.13268817 -389.3485 0 1427200 -389.3485 -389.3485 -0.0020899196 -0.0039976195 -0.034482513 0.032210374 -389.3485 0 1427300 -389.3485 -389.3485 0.00017632365 0.00020239858 0.00018166557 0.0001449068 -389.3485 0 1427400 -389.3485 -389.3485 -4.9959267e-08 7.5367974e-07 -7.6442003e-07 -1.3913751e-07 -389.3485 0 1427500 -389.3485 -389.3485 1.7089177e-08 2.9204831e-08 1.2724067e-08 9.3386333e-09 -389.3485 0 1427517 -389.3485 -389.3485 -2.722174e-09 -1.7613307e-09 -2.6005488e-09 -3.8046424e-09 -389.3485 0 Loop time of 0.352136 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34634672 -389.34849515 -389.34849515 Force two-norm initial, final = 0.505232 1.00898e-11 Force max component initial, final = 0.449994 4.513e-12 Final line search alpha, max atom move = 1 4.513e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28715 | 0.28715 | 0.28715 | 0.0 | 81.55 Neigh | 0.018148 | 0.018148 | 0.018148 | 0.0 | 5.15 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 3.44 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.16 Other | | 0.03407 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427517 -389.27655 -389.27655 235.68996 126.90366 60.816453 519.34976 -389.27655 0 1427600 -389.28046 -389.28046 2.781608 1.3156674 1.648692 5.3804648 -389.28046 0 1427700 -389.28047 -389.28047 0.18970647 0.18024455 0.19195431 0.19692055 -389.28047 0 1427800 -389.28047 -389.28047 -0.10121698 -0.24721229 0.0078444603 -0.064283123 -389.28047 0 1427900 -389.28047 -389.28047 0.0025715753 -0.007122433 -0.00088828255 0.015725441 -389.28047 0 1427992 -389.28047 -389.28047 0.00039290665 0.00073910511 1.8785045e-05 0.00042082981 -389.28047 0 Loop time of 0.283614 on 1 procs for 475 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276554413 -389.280467138 -389.280467138 Force two-norm initial, final = 0.680389 1.2057e-06 Force max component initial, final = 0.616238 8.7732e-07 Final line search alpha, max atom move = 1 8.7732e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22697 | 0.22697 | 0.22697 | 0.0 | 80.03 Neigh | 0.019015 | 0.019015 | 0.019015 | 0.0 | 6.70 Comm | 0.0099263 | 0.0099263 | 0.0099263 | 0.0 | 3.50 Output | 6.0558e-05 | 6.0558e-05 | 6.0558e-05 | 0.0 | 0.02 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.13 Other | | 0.02726 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427992 -389.18845 -389.18845 268.87114 106.16178 78.899287 621.55236 -389.18845 0 1428000 -389.19269 -389.19269 250.69643 376.01645 223.19982 152.87302 -389.19269 0 1428100 -389.19356 -389.19356 -0.18233212 1.5614799 -0.4584795 -1.6499968 -389.19356 0 1428200 -389.19357 -389.19357 -1.51009 -1.008357 -2.5064325 -1.0154805 -389.19357 0 1428300 -389.19357 -389.19357 -1.2509421 -1.5114647 0.10389047 -2.345252 -389.19357 0 1428400 -389.19357 -389.19357 0.38697128 0.4767331 0.51813389 0.16604685 -389.19357 0 1428451 -389.19357 -389.19357 -0.070266732 -0.054881307 -0.035248743 -0.12067015 -389.19357 0 Loop time of 0.284876 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188448914 -389.193568117 -389.193568117 Force two-norm initial, final = 0.799061 0.000172564 Force max component initial, final = 0.737718 0.000143202 Final line search alpha, max atom move = 1 0.000143202 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2221 | 0.2221 | 0.2221 | 0.0 | 77.96 Neigh | 0.025403 | 0.025403 | 0.025403 | 0.0 | 8.92 Comm | 0.010146 | 0.010146 | 0.010146 | 0.0 | 3.56 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.12 Other | | 0.02681 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428451 -389.09142 -389.09142 308.7835 121.30642 102.97972 702.06435 -389.09142 0 1428500 -389.09732 -389.09732 39.001414 44.605449 98.241876 -25.843082 -389.09732 0 1428600 -389.09754 -389.09754 -1.8597308 -2.369166 -1.5741086 -1.6359177 -389.09754 0 1428700 -389.09754 -389.09754 0.041802561 0.48156195 -0.046886246 -0.30926802 -389.09754 0 1428800 -389.09754 -389.09754 -0.00033239702 0.0009184985 0.0006128245 -0.0025285141 -389.09754 0 1428900 -389.09754 -389.09754 -4.8892374e-08 2.3428667e-05 -2.0471849e-05 -3.103495e-06 -389.09754 0 1429000 -389.09754 -389.09754 1.9980061e-08 3.3569787e-09 1.0213643e-07 -4.5553228e-08 -389.09754 0 1429012 -389.09754 -389.09754 1.4669563e-08 1.220808e-08 1.7215918e-08 1.458469e-08 -389.09754 0 Loop time of 0.331403 on 1 procs for 561 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091417734 -389.097538451 -389.097538451 Force two-norm initial, final = 0.899534 3.12442e-11 Force max component initial, final = 0.833574 2.04502e-11 Final line search alpha, max atom move = 1 2.04502e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26285 | 0.26285 | 0.26285 | 0.0 | 79.31 Neigh | 0.023954 | 0.023954 | 0.023954 | 0.0 | 7.23 Comm | 0.011845 | 0.011845 | 0.011845 | 0.0 | 3.57 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.14 Other | | 0.03217 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429012 -388.99463 -388.99463 344.96803 169.33589 119.93407 745.63414 -388.99463 0 1429100 -389.00124 -389.00124 -7.1410198 -10.685228 -2.1397483 -8.5980833 -389.00124 0 1429200 -389.0013 -389.0013 0.95119726 0.64137425 1.1563585 1.055859 -389.0013 0 1429300 -389.0013 -389.0013 0.32994231 0.57890981 0.258588 0.15232912 -389.0013 0 1429400 -389.0013 -389.0013 -1.0740935 -0.20403142 -1.6566362 -1.361613 -389.0013 0 1429500 -389.0013 -389.0013 -0.51872529 -0.16899965 -0.59049202 -0.7966842 -389.0013 0 1429600 -389.0013 -389.0013 -0.17233645 -0.57861253 0.086665276 -0.025062084 -389.0013 0 1429700 -389.0013 -389.0013 -0.12406063 -0.097604463 -0.10590526 -0.16867217 -389.0013 0 1429800 -389.0013 -389.0013 -0.0037641408 -0.0057006264 0.0015996458 -0.0071914419 -389.0013 0 1429900 -389.0013 -389.0013 0.0043933499 0.0029650189 0.0042120996 0.0060029312 -389.0013 0 1430000 -389.0013 -389.0013 7.3587341e-05 -5.0019573e-05 1.9878047e-05 0.00025090355 -389.0013 0 1430100 -389.0013 -389.0013 -2.3390854e-07 -1.205737e-06 1.1421896e-06 -6.3817822e-07 -389.0013 0 1430200 -389.0013 -389.0013 6.5471197e-09 4.4265183e-10 8.4413226e-09 1.0757385e-08 -389.0013 0 1430210 -389.0013 -389.0013 1.0519848e-09 -2.9022224e-10 1.9224414e-09 1.5237354e-09 -389.0013 0 Loop time of 0.716017 on 1 procs for 1198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994627897 -389.00130225 -389.00130225 Force two-norm initial, final = 0.960988 3.88308e-12 Force max component initial, final = 0.885696 2.28494e-12 Final line search alpha, max atom move = 1 2.28494e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59646 | 0.59646 | 0.59646 | 0.0 | 83.30 Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 2.59 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 3.39 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.14 Other | | 0.07557 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430210 -388.90617 -388.90617 353.69494 191.24166 133.71606 736.1271 -388.90617 0 1430300 -388.91257 -388.91257 -25.123393 -15.227616 -58.100479 -2.0420834 -388.91257 0 1430400 -388.91264 -388.91264 3.1953218 4.5246401 2.1329013 2.928424 -388.91264 0 1430500 -388.91264 -388.91264 0.90989759 -0.39211836 1.7552042 1.366607 -388.91264 0 1430600 -388.91264 -388.91264 -0.36117333 0.058161528 -0.6412457 -0.50043583 -388.91264 0 1430700 -388.91264 -388.91264 -0.00033268516 -0.0076636965 0.0082458647 -0.0015802237 -388.91264 0 1430800 -388.91264 -388.91264 0.00033122253 0.00039349948 0.00049670756 0.00010346055 -388.91264 0 1430900 -388.91264 -388.91264 -1.4780359e-06 -9.0845342e-06 4.4935416e-06 1.5688495e-07 -388.91264 0 1430929 -388.91264 -388.91264 9.5361502e-06 9.7592756e-06 9.5374006e-06 9.3117745e-06 -388.91264 0 Loop time of 0.432886 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.906172889 -388.912639372 -388.912639372 Force two-norm initial, final = 0.95432 1.99547e-08 Force max component initial, final = 0.874878 1.16054e-08 Final line search alpha, max atom move = 1 1.16054e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34533 | 0.34533 | 0.34533 | 0.0 | 79.77 Neigh | 0.028812 | 0.028812 | 0.028812 | 0.0 | 6.66 Comm | 0.01528 | 0.01528 | 0.01528 | 0.0 | 3.53 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.14 Other | | 0.04277 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 86 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430929 -388.96621 -388.96621 -228.37927 -59.349022 -150.79716 -474.99164 -388.96621 0 1431000 -388.96899 -388.96899 -6.5758074 -3.8981813 -5.3923957 -10.436845 -388.96899 0 1431100 -388.96905 -388.96905 0.96462126 0.95934403 0.96714933 0.96737043 -388.96905 0 1431200 -388.96905 -388.96905 0.16658932 0.14895715 0.12660732 0.22420348 -388.96905 0 1431300 -388.96905 -388.96905 -0.0014744377 -0.0017037344 -0.0013493516 -0.0013702271 -388.96905 0 1431400 -388.96905 -388.96905 -4.9931635e-08 -8.0244422e-08 -5.2567403e-08 -1.6983079e-08 -388.96905 0 1431500 -388.96905 -388.96905 8.7804233e-10 3.9373179e-11 2.0889909e-09 5.0576293e-10 -388.96905 0 1431600 -388.96905 -388.96905 8.3137095e-10 5.1593312e-10 1.6791245e-09 2.990552e-10 -388.96905 0 1431620 -388.96905 -388.96905 -5.7800255e-10 -1.2888426e-09 -1.5072135e-10 -2.9444367e-10 -388.96905 0 Loop time of 0.402829 on 1 procs for 691 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966209248 -388.969053117 -388.969053117 Force two-norm initial, final = 0.616772 1.78103e-12 Force max component initial, final = 0.564855 1.53189e-12 Final line search alpha, max atom move = 1 1.53189e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32099 | 0.32099 | 0.32099 | 0.0 | 79.69 Neigh | 0.027421 | 0.027421 | 0.027421 | 0.0 | 6.81 Comm | 0.01445 | 0.01445 | 0.01445 | 0.0 | 3.59 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.13 Other | | 0.03932 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431620 -388.88849 -388.88849 316.30238 160.63288 132.56274 655.71153 -388.88849 0 1431700 -388.89357 -388.89357 -14.43128 -29.683009 -15.359589 1.7487566 -388.89357 0 1431800 -388.89359 -388.89359 -1.535669 -3.0099535 1.4600486 -3.057102 -388.89359 0 1431900 -388.8936 -388.8936 -0.64202753 -1.3354379 0.37063649 -0.96128114 -388.8936 0 1432000 -388.8936 -388.8936 -0.067612106 -0.062848165 -0.060336585 -0.079651568 -388.8936 0 1432100 -388.8936 -388.8936 -9.0712677e-05 -6.707167e-05 -0.00013313735 -7.1929009e-05 -388.8936 0 1432200 -388.8936 -388.8936 -8.4702968e-06 -7.9233953e-06 -5.3662311e-06 -1.2121264e-05 -388.8936 0 1432300 -388.8936 -388.8936 -1.9684227e-08 -8.1978302e-08 2.3858939e-08 -9.3331854e-10 -388.8936 0 1432343 -388.8936 -388.8936 3.6572936e-09 4.2499849e-09 2.5283508e-09 4.193545e-09 -388.8936 0 Loop time of 0.505121 on 1 procs for 723 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888485675 -388.893596078 -388.893596078 Force two-norm initial, final = 0.848095 1.41704e-11 Force max component initial, final = 0.779443 5.05452e-12 Final line search alpha, max atom move = 1 5.05452e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39573 | 0.39573 | 0.39573 | 0.0 | 78.34 Neigh | 0.030451 | 0.030451 | 0.030451 | 0.0 | 6.03 Comm | 0.016541 | 0.016541 | 0.016541 | 0.0 | 3.27 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.13 Other | | 0.06163 | | | 12.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 92 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432343 -388.82934 -388.82934 272.53121 157.50944 101.05554 559.02866 -388.82934 0 1432400 -388.83311 -388.83311 0.40904895 -4.2204991 1.7374752 3.7101708 -388.83311 0 1432500 -388.83322 -388.83322 0.29082399 0.26682395 -0.15216103 0.75780904 -388.83322 0 1432600 -388.83323 -388.83323 0.58398047 -0.35347816 0.8585622 1.2468574 -388.83323 0 1432700 -388.83323 -388.83323 0.81384712 1.0338682 0.8185166 0.58915659 -388.83323 0 1432800 -388.83323 -388.83323 0.057984575 0.061310544 0.03144787 0.08119531 -388.83323 0 1432900 -388.83323 -388.83323 0.0021522367 0.0015271655 0.0012191852 0.0037103594 -388.83323 0 1433000 -388.83323 -388.83323 0.00089467645 0.0014733628 0.0024270355 -0.001216369 -388.83323 0 1433056 -388.83323 -388.83323 1.0944331e-07 4.2316946e-07 -1.1364733e-06 1.0416338e-06 -388.83323 0 Loop time of 0.98271 on 1 procs for 713 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 = -388.829341589 -388.833226109 -388.833226109 Force two-norm initial, final = 0.725952 3.73106e-07 Force max component initial, final = 0.664881 1.13556e-07 Final line search alpha, max atom move = 1 1.13556e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81426 | 0.81426 | 0.81426 | 0.0 | 82.86 Neigh | 0.057941 | 0.057941 | 0.057941 | 0.0 | 5.90 Comm | 0.016837 | 0.016837 | 0.016837 | 0.0 | 1.71 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.07 Other | | 0.09285 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433056 -388.78563 -388.78563 202.43305 123.11855 58.63233 425.54826 -388.78563 0 1433100 -388.78788 -388.78788 -4.4012053 -2.5028526 -7.8093212 -2.8914422 -388.78788 0 1433200 -388.788 -388.788 -0.77884148 -2.147327 0.31932166 -0.50851908 -388.788 0 1433300 -388.788 -388.788 -0.8912702 -1.6804916 -0.16050846 -0.83281052 -388.788 0 1433400 -388.788 -388.788 -0.048527658 -0.046916399 -0.048810366 -0.049856208 -388.788 0 1433500 -388.788 -388.788 -0.00067430653 0.0013152657 -0.0013853147 -0.0019528706 -388.788 0 1433600 -388.788 -388.788 -7.833173e-07 -5.3023359e-07 -9.0252715e-06 7.2055532e-06 -388.788 0 1433700 -388.788 -388.788 -2.4764324e-06 -3.2212172e-06 1.3591064e-06 -5.5671865e-06 -388.788 0 1433713 -388.788 -388.788 9.1031803e-07 6.2721458e-07 1.0983085e-06 1.005431e-06 -388.788 0 Loop time of 0.828734 on 1 procs for 657 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 = -388.785627689 -388.787998682 -388.787998682 Force two-norm initial, final = 0.550085 1.93572e-09 Force max component initial, final = 0.506375 1.30763e-09 Final line search alpha, max atom move = 1 1.30763e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68108 | 0.68108 | 0.68108 | 0.0 | 82.18 Neigh | 0.044267 | 0.044267 | 0.044267 | 0.0 | 5.34 Comm | 0.014368 | 0.014368 | 0.014368 | 0.0 | 1.73 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.08 Other | | 0.08822 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433713 -388.75633 -388.75633 159.84784 138.36979 25.072945 316.10077 -388.75633 0 1433800 -388.75771 -388.75771 -1.5573433 -3.4791012 -0.94017787 -0.25275072 -388.75771 0 1433900 -388.75771 -388.75771 0.54495561 0.93718446 0.97926157 -0.2815792 -388.75771 0 1434000 -388.75771 -388.75771 0.15722865 0.3084929 0.28326143 -0.12006839 -388.75771 0 1434100 -388.75771 -388.75771 0.01727686 0.035400876 0.034242905 -0.0178132 -388.75771 0 1434200 -388.75771 -388.75771 0.050689045 0.011630637 0.073955365 0.066481133 -388.75771 0 1434300 -388.75771 -388.75771 0.030473229 0.033927337 0.022184137 0.035308212 -388.75771 0 1434400 -388.75771 -388.75771 0.0088687391 0.0062020981 0.01329675 0.0071073696 -388.75771 0 1434500 -388.75771 -388.75771 2.1191339e-05 9.3805933e-05 -0.00011922402 8.8992106e-05 -388.75771 0 1434593 -388.75771 -388.75771 8.3953808e-08 1.6288279e-07 7.9883442e-08 9.0951873e-09 -388.75771 0 Loop time of 1.09654 on 1 procs for 880 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 = -388.75633411 -388.757711925 -388.757711925 Force two-norm initial, final = 0.424256 2.17459e-10 Force max component initial, final = 0.376285 1.9393e-10 Final line search alpha, max atom move = 1 1.9393e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90044 | 0.90044 | 0.90044 | 0.0 | 82.12 Neigh | 0.01483 | 0.01483 | 0.01483 | 0.0 | 1.35 Comm | 0.049939 | 0.049939 | 0.049939 | 0.0 | 4.55 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.07 Other | | 0.1303 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434593 -388.741 -388.741 113.97071 120.68988 3.5119132 217.71034 -388.741 0 1434600 -388.74135 -388.74135 -34.187088 -37.953115 -25.612623 -38.995526 -388.74135 0 1434700 -388.74164 -388.74164 -3.6832723 -3.9956811 -7.4102552 0.35611941 -388.74164 0 1434800 -388.74165 -388.74165 -2.2214446 -1.5194861 -0.58123416 -4.5636136 -388.74165 0 1434900 -388.74165 -388.74165 -1.6457311 -1.081409 -3.2776598 -0.57812461 -388.74165 0 1435000 -388.74165 -388.74165 -0.36691201 -0.44881948 -0.10732303 -0.54459352 -388.74165 0 1435100 -388.74165 -388.74165 -0.0042455934 -0.0075276406 0.056358402 -0.061567541 -388.74165 0 1435200 -388.74165 -388.74165 0.00023901034 -0.00033827495 -0.0029919714 0.0040472774 -388.74165 0 1435300 -388.74165 -388.74165 -8.4251177e-05 -0.00092926686 -0.00083212896 0.0015086423 -388.74165 0 1435400 -388.74165 -388.74165 -7.0009021e-08 -3.6993141e-06 3.7559113e-06 -2.6662428e-07 -388.74165 0 1435500 -388.74165 -388.74165 -3.6031129e-08 -5.3429185e-08 -3.2871589e-08 -2.1792613e-08 -388.74165 0 1435599 -388.74165 -388.74165 -2.1741803e-09 1.0824099e-09 -4.2959953e-09 -3.3089556e-09 -388.74165 0 Loop time of 1.29647 on 1 procs for 1006 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 = -388.741003113 -388.7416526 -388.7416526 Force two-norm initial, final = 0.303299 7.57442e-12 Force max component initial, final = 0.259244 5.11755e-12 Final line search alpha, max atom move = 1 5.11755e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 78.96 Neigh | 0.046073 | 0.046073 | 0.046073 | 0.0 | 3.55 Comm | 0.081149 | 0.081149 | 0.081149 | 0.0 | 6.26 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.07 Other | | 0.1445 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435599 -388.73835 -388.73835 42.938794 53.717028 -6.9106212 82.009974 -388.73835 0 1435600 -388.73835 -388.73835 -21.961736 -15.753556 -51.109663 0.9780114 -388.73835 0 1435700 -388.73842 -388.73842 1.1298006 3.0829498 0.31437728 -0.0079253479 -388.73842 0 1435800 -388.73842 -388.73842 0.88917587 0.39656229 0.16941353 2.1015518 -388.73842 0 1435900 -388.73842 -388.73842 0.80688181 0.70226397 1.4024686 0.31591287 -388.73842 0 1436000 -388.73842 -388.73842 -0.01129403 -0.17955033 0.028785722 0.11688252 -388.73842 0 1436100 -388.73842 -388.73842 -0.0050623792 -0.013728391 0.0029824838 -0.0044412303 -388.73842 0 1436200 -388.73842 -388.73842 5.2852123e-05 8.3453676e-05 1.0156971e-05 6.4945722e-05 -388.73842 0 1436300 -388.73842 -388.73842 -1.0048887e-06 7.2537274e-06 -5.1996391e-07 -9.7484296e-06 -388.73842 0 1436400 -388.73842 -388.73842 -3.5507593e-08 -3.2825257e-08 -3.6472829e-08 -3.7224692e-08 -388.73842 0 1436500 -388.73842 -388.73842 1.0508664e-09 1.2995631e-09 2.237158e-10 1.6293202e-09 -388.73842 0 1436509 -388.73842 -388.73842 -3.2520685e-09 -3.9048118e-09 -1.2556838e-09 -4.5957099e-09 -388.73842 0 Loop time of 0.800213 on 1 procs for 910 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.738347776 -388.738419814 -388.738419814 Force two-norm initial, final = 0.118443 7.86628e-12 Force max component initial, final = 0.0976787 5.4737e-12 Final line search alpha, max atom move = 1 5.4737e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67632 | 0.67632 | 0.67632 | 0.0 | 84.52 Neigh | 0.0049653 | 0.0049653 | 0.0049653 | 0.0 | 0.62 Comm | 0.020717 | 0.020717 | 0.020717 | 0.0 | 2.59 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.12 Other | | 0.09711 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 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 : 1436509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436509 -388.74687 -388.74687 -53.544098 -86.54681 -16.360939 -57.724546 -388.74687 0 1436600 -388.747 -388.747 0.30382381 0.29824866 0.51060755 0.10261522 -388.747 0 1436700 -388.747 -388.747 0.15652697 0.39675055 0.21122259 -0.13839222 -388.747 0 1436800 -388.747 -388.747 0.004572549 -0.0012112497 0.005698285 0.0092306117 -388.747 0 1436900 -388.747 -388.747 0.00062862565 0.00094802832 0.00020964569 0.00072820294 -388.747 0 1437000 -388.747 -388.747 6.9423198e-08 1.6138438e-06 -2.1246039e-06 7.1902975e-07 -388.747 0 1437100 -388.747 -388.747 5.2969742e-08 8.2883989e-08 3.100447e-08 4.5020765e-08 -388.747 0 1437131 -388.747 -388.747 -5.7206788e-09 4.4659522e-09 -9.8019326e-09 -1.1826056e-08 -388.747 0 Loop time of 0.470154 on 1 procs for 622 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.746874807 -388.747000465 -388.747000465 Force two-norm initial, final = 0.129992 2.00144e-11 Force max component initial, final = 0.103091 1.40859e-11 Final line search alpha, max atom move = 1 1.40859e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38733 | 0.38733 | 0.38733 | 0.0 | 82.38 Neigh | 0.0067866 | 0.0067866 | 0.0067866 | 0.0 | 1.44 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 5.08 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.14 Other | | 0.05138 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14586 ave 14586 max 14586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14586 Ave neighs/atom = 125.741 Neighbor list builds = 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 : 1437131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437131 -388.76779 -388.76779 -92.572649 -113.27533 -25.11898 -139.32364 -388.76779 0 1437200 -388.76833 -388.76833 -2.2448921 -1.6009138 -2.9972249 -2.1365376 -388.76833 0 1437300 -388.76833 -388.76833 -0.022118044 0.014343076 0.11974679 -0.200444 -388.76833 0 1437400 -388.76833 -388.76833 0.025108827 -0.01233792 -0.055392065 0.14305647 -388.76833 0 1437500 -388.76833 -388.76833 -0.00020165618 -0.0026476098 0.0019935454 4.9095862e-05 -388.76833 0 1437600 -388.76833 -388.76833 -1.0352537e-05 0.00010205163 -3.151689e-05 -0.00010159235 -388.76833 0 1437700 -388.76833 -388.76833 -3.2222265e-07 -1.6510015e-06 -7.3402708e-07 1.4183606e-06 -388.76833 0 1437771 -388.76833 -388.76833 8.4023052e-08 -1.2809744e-06 1.0744307e-07 1.4256004e-06 -388.76833 0 Loop time of 0.454001 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.76779348 -388.768327325 -388.768327325 Force two-norm initial, final = 0.226657 2.31528e-09 Force max component initial, final = 0.165939 1.69786e-09 Final line search alpha, max atom move = 1 1.69786e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.382 | 0.382 | 0.382 | 0.0 | 84.14 Neigh | 0.0056508 | 0.0056508 | 0.0056508 | 0.0 | 1.24 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 3.29 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.14 Other | | 0.05062 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 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 : 1437771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437771 -388.80188 -388.80188 -135.73487 -136.68827 -47.601085 -222.91527 -388.80188 0 1437800 -388.80298 -388.80298 13.049022 12.665634 14.039667 12.441766 -388.80298 0 1437900 -388.80306 -388.80306 3.1473237 3.8663316 0.57813083 4.9975087 -388.80306 0 1438000 -388.80306 -388.80306 1.0134355 3.0587174 -0.96328453 0.9448736 -388.80306 0 1438100 -388.80306 -388.80306 0.67897722 -0.47244924 1.0023585 1.5070224 -388.80306 0 1438200 -388.80306 -388.80306 -0.00044936909 4.7167688e-05 -0.0038801264 0.0024848515 -388.80306 0 1438300 -388.80306 -388.80306 0.00032880903 0.00020757603 -7.5814675e-05 0.00085466574 -388.80306 0 1438400 -388.80306 -388.80306 1.333513e-05 1.4602664e-05 1.3526429e-05 1.1876297e-05 -388.80306 0 1438500 -388.80306 -388.80306 -6.3292387e-08 -2.7063194e-08 6.5127021e-08 -2.2794099e-07 -388.80306 0 1438600 -388.80306 -388.80306 -4.0975407e-08 -3.3115223e-08 -3.1862431e-08 -5.7948567e-08 -388.80306 0 1438625 -388.80306 -388.80306 3.4161994e-08 4.301055e-08 6.4066606e-08 -4.5911749e-09 -388.80306 0 Loop time of 1.00794 on 1 procs for 854 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.801884207 -388.803059958 -388.803059958 Force two-norm initial, final = 0.332565 9.29841e-11 Force max component initial, final = 0.265449 7.62629e-11 Final line search alpha, max atom move = 1 7.62629e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85927 | 0.85927 | 0.85927 | 0.0 | 85.25 Neigh | 0.015109 | 0.015109 | 0.015109 | 0.0 | 1.50 Comm | 0.020298 | 0.020298 | 0.020298 | 0.0 | 2.01 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.09 Other | | 0.1122 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438625 -388.8488 -388.8488 -172.48634 -135.89273 -67.461476 -314.10482 -388.8488 0 1438700 -388.8508 -388.8508 -1.889718 -1.362574 -3.0789014 -1.2276787 -388.8508 0 1438800 -388.85084 -388.85084 -1.3768505 -0.60922584 -3.0010464 -0.52027918 -388.85084 0 1438900 -388.85084 -388.85084 -0.84833414 -0.4133422 -0.40916628 -1.7224939 -388.85084 0 1439000 -388.85084 -388.85084 0.5639746 0.6279079 0.60745856 0.45655735 -388.85084 0 1439100 -388.85084 -388.85084 -0.00037687432 -0.0022493306 0.0017174478 -0.00059874023 -388.85084 0 1439200 -388.85084 -388.85084 -4.1784689e-05 -3.6461829e-05 -5.1089471e-05 -3.7802766e-05 -388.85084 0 1439300 -388.85084 -388.85084 -2.2804131e-09 8.9971145e-08 -4.941469e-08 -4.7397695e-08 -388.85084 0 1439302 -388.85084 -388.85084 3.3393675e-06 2.3518515e-06 4.1189386e-06 3.5473124e-06 -388.85084 0 Loop time of 0.872617 on 1 procs for 677 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.848796402 -388.850837474 -388.850837474 Force two-norm initial, final = 0.436532 7.0555e-09 Force max component initial, final = 0.373937 4.90141e-09 Final line search alpha, max atom move = 1 4.90141e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70574 | 0.70574 | 0.70574 | 0.0 | 80.88 Neigh | 0.039503 | 0.039503 | 0.039503 | 0.0 | 4.53 Comm | 0.029615 | 0.029615 | 0.029615 | 0.0 | 3.39 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.08 Other | | 0.09695 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439302 -388.90853 -388.90853 -226.37561 -170.23681 -92.115694 -416.77433 -388.90853 0 1439400 -388.91172 -388.91172 -3.220526 -0.19075963 -4.5295951 -4.9412233 -388.91172 0 1439500 -388.91173 -388.91173 -1.8987464 -2.3929147 -0.98433703 -2.3189874 -388.91173 0 1439600 -388.91173 -388.91173 0.20229312 -0.29979601 0.13249225 0.77418311 -388.91173 0 1439700 -388.91173 -388.91173 -0.0040465617 -0.0022464281 -0.034462166 0.024568909 -388.91173 0 1439800 -388.91173 -388.91173 -0.0033494087 -0.0030441898 -0.0045508403 -0.0024531959 -388.91173 0 1439864 -388.91173 -388.91173 1.0395298e-05 1.4423929e-05 -8.2692621e-06 2.5031228e-05 -388.91173 0 Loop time of 0.401317 on 1 procs for 562 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.908529182 -388.911728374 -388.911728374 Force two-norm initial, final = 0.572728 4.27977e-08 Force max component initial, final = 0.495993 2.97884e-08 Final line search alpha, max atom move = 1 2.97884e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33796 | 0.33796 | 0.33796 | 0.0 | 84.21 Neigh | 0.013569 | 0.013569 | 0.013569 | 0.0 | 3.38 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 3.02 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.14 Other | | 0.037 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439864 -388.98021 -388.98021 -269.07196 -189.72815 -108.69575 -508.79197 -388.98021 0 1439900 -388.98423 -388.98423 -10.993798 -10.263174 -4.5497296 -18.16849 -388.98423 0 1440000 -388.9844 -388.9844 -10.842026 -21.753778 -10.015828 -0.75647266 -388.9844 0 1440100 -388.98444 -388.98444 -5.6068699 -2.6537925 -11.353757 -2.8130604 -388.98444 0 1440200 -388.98446 -388.98446 -5.4723838 -1.3477939 -9.1352401 -5.9341173 -388.98446 0 1440300 -388.98449 -388.98449 -0.042701785 -0.039758295 -0.075703204 -0.012643856 -388.98449 0 1440400 -388.98449 -388.98449 0.00076612247 -0.017221705 0.0077597406 0.011760332 -388.98449 0 1440444 -388.98449 -388.98449 0.00036543605 0.00036731949 0.00068887799 4.0110662e-05 -388.98449 0 Loop time of 0.550191 on 1 procs for 580 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.980205148 -388.984486632 -388.984486632 Force two-norm initial, final = 0.6876 1.05482e-06 Force max component initial, final = 0.605245 8.18997e-07 Final line search alpha, max atom move = 1 8.18997e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3676 | 0.3676 | 0.3676 | 0.0 | 66.81 Neigh | 0.12375 | 0.12375 | 0.12375 | 0.0 | 22.49 Comm | 0.018341 | 0.018341 | 0.018341 | 0.0 | 3.33 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.10 Other | | 0.03986 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 261 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440444 -389.06179 -389.06179 -303.05805 -202.20869 -99.999006 -606.96645 -389.06179 0 1440500 -389.06689 -389.06689 26.786947 0.77724875 32.632241 46.95135 -389.06689 0 1440600 -389.06702 -389.06702 5.7177695 5.1482802 11.324283 0.6807451 -389.06702 0 1440700 -389.06705 -389.06705 6.0359149 -1.6016226 10.495751 9.2136157 -389.06705 0 1440800 -389.06707 -389.06707 1.7927282 1.7292714 1.2751999 2.3737133 -389.06707 0 1440900 -389.06709 -389.06709 -0.39855409 -0.52287609 -0.39699546 -0.27579074 -389.06709 0 1441000 -389.06709 -389.06709 -0.31053178 -0.0033118549 -0.89940265 -0.028880843 -389.06709 0 1441100 -389.06709 -389.06709 -0.27329346 -0.28846388 -0.24962711 -0.28178939 -389.06709 0 1441200 -389.06709 -389.06709 -0.0060742896 -0.0036103334 0.021555327 -0.036167862 -389.06709 0 1441300 -389.06709 -389.06709 0.00013634944 0.0001384121 0.00013752631 0.0001331099 -389.06709 0 1441400 -389.06709 -389.06709 -1.0726467e-06 -9.9444816e-07 -6.4405356e-07 -1.5794385e-06 -389.06709 0 1441500 -389.06709 -389.06709 1.9632775e-09 1.9716702e-09 2.0373396e-09 1.8808228e-09 -389.06709 0 1441600 -389.06709 -389.06709 1.4254985e-09 1.2108342e-09 1.807443e-09 1.2582184e-09 -389.06709 0 Loop time of 0.907754 on 1 procs for 1156 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061790604 -389.067088562 -389.067088562 Force two-norm initial, final = 0.800283 6.2361e-12 Force max component initial, final = 0.721673 2.14765e-12 Final line search alpha, max atom move = 1 2.14765e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70132 | 0.70132 | 0.70132 | 0.0 | 77.26 Neigh | 0.091975 | 0.091975 | 0.091975 | 0.0 | 10.13 Comm | 0.02764 | 0.02764 | 0.02764 | 0.0 | 3.04 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.12 Other | | 0.08557 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 226 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441600 -389.14904 -389.14904 -292.31646 -156.19595 -79.377785 -641.37565 -389.14904 0 1441700 -389.15459 -389.15459 5.3890107 7.3150384 5.0696896 3.782304 -389.15459 0 1441800 -389.15464 -389.15464 0.79568175 0.90498368 0.29392139 1.1881402 -389.15464 0 1441900 -389.15464 -389.15464 0.41662192 0.64916709 -0.51495825 1.1156569 -389.15464 0 1442000 -389.15464 -389.15464 -0.27684334 -0.023846628 -0.73559144 -0.071091949 -389.15464 0 1442100 -389.15464 -389.15464 -0.12483061 -0.18309253 -0.09703468 -0.094364633 -389.15464 0 1442200 -389.15464 -389.15464 -0.0057035059 -0.00038861323 -0.014112146 -0.0026097581 -389.15464 0 1442300 -389.15464 -389.15464 -0.013501261 -0.0124409 -0.013994701 -0.014068182 -389.15464 0 1442400 -389.15464 -389.15464 6.8216458e-06 -7.5544427e-05 -0.0001996613 0.00029567066 -389.15464 0 1442500 -389.15464 -389.15464 -1.0376427e-06 -1.0377213e-06 -1.1021228e-06 -9.7308394e-07 -389.15464 0 1442600 -389.15464 -389.15464 -1.9380076e-10 -2.5170868e-10 2.5672813e-09 -2.8969749e-09 -389.15464 0 1442605 -389.15464 -389.15464 1.6577671e-09 2.8684381e-09 8.5712745e-10 1.2477357e-09 -389.15464 0 Loop time of 0.958594 on 1 procs for 1005 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.149044893 -389.154643108 -389.154643108 Force two-norm initial, final = 0.821812 5.12987e-12 Force max component initial, final = 0.76218 3.40683e-12 Final line search alpha, max atom move = 1 3.40683e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79678 | 0.79678 | 0.79678 | 0.0 | 83.12 Neigh | 0.046823 | 0.046823 | 0.046823 | 0.0 | 4.88 Comm | 0.022735 | 0.022735 | 0.022735 | 0.0 | 2.37 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.10 Other | | 0.09113 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442605 -389.23528 -389.23528 -283.95495 -129.03683 -66.699197 -656.12882 -389.23528 0 1442700 -389.24083 -389.24083 -8.1488224 -4.3217736 -16.001657 -4.1230366 -389.24083 0 1442800 -389.24086 -389.24086 -0.47345965 -0.46077986 -0.91694818 -0.042650914 -389.24086 0 1442900 -389.24086 -389.24086 -0.35739105 -0.34778137 -0.2714923 -0.45289947 -389.24086 0 1443000 -389.24086 -389.24086 0.030449914 0.020366371 0.033528708 0.037454663 -389.24086 0 1443100 -389.24086 -389.24086 0.036732462 0.033122231 0.042503091 0.034572062 -389.24086 0 1443200 -389.24086 -389.24086 0.00029982244 0.00062122225 -0.00040202768 0.00068027275 -389.24086 0 1443300 -389.24086 -389.24086 1.9940627e-07 -2.9163736e-06 1.1123851e-06 2.4022073e-06 -389.24086 0 1443355 -389.24086 -389.24086 -4.7289477e-08 -7.4634378e-09 -9.4360956e-08 -4.0044035e-08 -389.24086 0 Loop time of 1.09763 on 1 procs for 750 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.235283923 -389.240859407 -389.240859407 Force two-norm initial, final = 0.829354 4.83932e-10 Force max component initial, final = 0.779323 1.12013e-10 Final line search alpha, max atom move = 1 1.12013e-10 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8959 | 0.8959 | 0.8959 | 0.0 | 81.62 Neigh | 0.042233 | 0.042233 | 0.042233 | 0.0 | 3.85 Comm | 0.026772 | 0.026772 | 0.026772 | 0.0 | 2.44 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.07 Other | | 0.1318 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 87 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443355 -389.31278 -389.31278 -258.86028 -125.10391 -48.511789 -602.96514 -389.31278 0 1443400 -389.31722 -389.31722 52.689926 38.617301 60.307944 59.144534 -389.31722 0 1443500 -389.31737 -389.31737 -0.088545893 -0.011155804 -0.12962669 -0.12485518 -389.31737 0 1443600 -389.31737 -389.31737 -0.10140021 -0.072853918 -0.0456317 -0.18571502 -389.31737 0 1443700 -389.31737 -389.31737 -0.023834199 -0.017710217 -0.02488355 -0.028908829 -389.31737 0 1443800 -389.31737 -389.31737 -1.3280931e-06 -4.0568484e-06 -7.8515437e-07 8.5772346e-07 -389.31737 0 1443900 -389.31737 -389.31737 2.4257018e-07 2.6052089e-07 2.5742088e-07 2.0976877e-07 -389.31737 0 1443955 -389.31737 -389.31737 3.5970437e-10 1.5899873e-09 -1.6489658e-10 -3.459776e-10 -389.31737 0 Loop time of 0.815368 on 1 procs for 600 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312783063 -389.317367991 -389.317367991 Force two-norm initial, final = 0.762737 3.14488e-12 Force max component initial, final = 0.715844 1.88668e-12 Final line search alpha, max atom move = 1 1.88668e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67675 | 0.67675 | 0.67675 | 0.0 | 83.00 Neigh | 0.036712 | 0.036712 | 0.036712 | 0.0 | 4.50 Comm | 0.041915 | 0.041915 | 0.041915 | 0.0 | 5.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.07 Other | | 0.05931 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443955 -389.37103 -389.37103 -233.96703 -132.14353 -33.577849 -536.17971 -389.37103 0 1444000 -389.37434 -389.37434 38.609255 71.673987 9.5935302 34.560247 -389.37434 0 1444100 -389.3744 -389.3744 3.9941745 6.7391915 0.98831867 4.2550135 -389.3744 0 1444200 -389.37442 -389.37442 3.7752835 4.7733005 6.0298763 0.52267375 -389.37442 0 1444300 -389.37443 -389.37443 2.4047017 1.0429586 1.9421287 4.2290179 -389.37443 0 1444400 -389.37445 -389.37445 0.449401 -0.034300589 0.14114609 1.2413575 -389.37445 0 1444500 -389.37445 -389.37445 0.22715468 0.27254818 0.13401389 0.27490197 -389.37445 0 1444600 -389.37445 -389.37445 0.099226015 0.11799669 0.13166652 0.048014832 -389.37445 0 1444700 -389.37445 -389.37445 0.0031092298 0.0047851137 -0.014264653 0.018807229 -389.37445 0 1444800 -389.37445 -389.37445 0.00026774976 -3.7264171e-05 0.00049447681 0.00034603664 -389.37445 0 1444900 -389.37445 -389.37445 1.92267e-06 9.2671406e-06 -3.1404704e-06 -3.5866011e-07 -389.37445 0 1445000 -389.37445 -389.37445 -1.31004e-08 -2.8153586e-08 -7.5568737e-09 -3.5907389e-09 -389.37445 0 1445100 -389.37445 -389.37445 7.624981e-08 4.9813631e-08 8.8377668e-08 9.0558131e-08 -389.37445 0 1445167 -389.37445 -389.37445 -1.382892e-08 -1.2652668e-08 -2.3655803e-08 -5.1782901e-09 -389.37445 0 Loop time of 1.47261 on 1 procs for 1212 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371026164 -389.374447132 -389.374447132 Force two-norm initial, final = 0.680555 3.68122e-11 Force max component initial, final = 0.63631 2.8061e-11 Final line search alpha, max atom move = 1 2.8061e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2052 | 1.2052 | 1.2052 | 0.0 | 81.84 Neigh | 0.078234 | 0.078234 | 0.078234 | 0.0 | 5.31 Comm | 0.038487 | 0.038487 | 0.038487 | 0.0 | 2.61 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.09 Other | | 0.1491 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445167 -389.39823 -389.39823 -82.675089 -26.577907 3.295528 -224.74289 -389.39823 0 1445200 -389.39864 -389.39864 -4.9230348 -8.9796377 9.7563336 -15.5458 -389.39864 0 1445300 -389.39867 -389.39867 0.14117646 -0.06399856 0.35865223 0.12887571 -389.39867 0 1445400 -389.39867 -389.39867 0.421338 0.023477695 0.71311182 0.5274245 -389.39867 0 1445500 -389.39867 -389.39867 0.028029021 -0.044845686 0.060428791 0.068503958 -389.39867 0 1445600 -389.39867 -389.39867 -8.8927711e-05 0.0011405424 -0.00029171061 -0.0011156149 -389.39867 0 1445700 -389.39867 -389.39867 -8.8588442e-08 -2.3607252e-06 -1.6833204e-05 1.8928164e-05 -389.39867 0 1445800 -389.39867 -389.39867 3.500078e-07 3.0793798e-07 3.7189285e-07 3.7019256e-07 -389.39867 0 1445900 -389.39867 -389.39867 -9.9351792e-10 1.8827276e-09 1.3384357e-09 -6.2017171e-09 -389.39867 0 1445940 -389.39867 -389.39867 1.1451993e-08 1.6429035e-08 8.7429725e-09 9.1839702e-09 -389.39867 0 Loop time of 0.99387 on 1 procs for 773 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398229466 -389.398667342 -389.398667342 Force two-norm initial, final = 0.275591 2.47528e-11 Force max component initial, final = 0.266624 1.94871e-11 Final line search alpha, max atom move = 1 1.94871e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84616 | 0.84616 | 0.84616 | 0.0 | 85.14 Neigh | 0.042916 | 0.042916 | 0.042916 | 0.0 | 4.32 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 2.19 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.09 Other | | 0.08189 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1445940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445940 -389.38127 -389.38127 78.436001 71.143366 12.406328 151.75831 -389.38127 0 1446000 -389.38171 -389.38171 -1.4891519 -1.3229244 -0.62250286 -2.5220284 -389.38171 0 1446100 -389.38172 -389.38172 -1.084757 -0.42122015 -2.1462894 -0.68676158 -389.38172 0 1446200 -389.38172 -389.38172 -1.6077112 -3.0251183 -0.78947 -1.0085453 -389.38172 0 1446300 -389.38172 -389.38172 -0.38652149 -1.2041378 1.7875441 -1.7429708 -389.38172 0 1446400 -389.38172 -389.38172 0.0012851761 0.0011100172 0.0027085254 3.6985683e-05 -389.38172 0 1446500 -389.38172 -389.38172 8.716076e-06 4.0940152e-05 -7.8626432e-05 6.3834508e-05 -389.38172 0 1446600 -389.38172 -389.38172 -5.6473109e-09 -1.6770527e-08 3.9819444e-08 -3.999085e-08 -389.38172 0 1446699 -389.38172 -389.38172 -4.5956816e-10 1.2766216e-09 -2.105565e-09 -5.4976102e-10 -389.38172 0 Loop time of 0.664473 on 1 procs for 759 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381269582 -389.381718688 -389.381718688 Force two-norm initial, final = 0.215415 4.05157e-12 Force max component initial, final = 0.18002 2.49796e-12 Final line search alpha, max atom move = 1 2.49796e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5679 | 0.5679 | 0.5679 | 0.0 | 85.47 Neigh | 0.012959 | 0.012959 | 0.012959 | 0.0 | 1.95 Comm | 0.016709 | 0.016709 | 0.016709 | 0.0 | 2.51 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.11 Other | | 0.06601 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446699 -389.32721 -389.32721 210.268 133.89129 35.512088 461.40063 -389.32721 0 1446700 -389.32732 -389.32732 -137.459 -179.31321 -226.96379 -6.0999877 -389.32732 0 1446800 -389.33022 -389.33022 -9.2457894 -13.180576 3.4334753 -17.990268 -389.33022 0 1446900 -389.33022 -389.33022 -0.86491651 -0.21442641 -0.68828052 -1.6920426 -389.33022 0 1447000 -389.33022 -389.33022 -1.486462 -2.0145634 -1.8936637 -0.55115893 -389.33022 0 1447100 -389.33023 -389.33023 0.2855548 0.2532422 0.4211467 0.18227548 -389.33023 0 1447200 -389.33023 -389.33023 -0.0035046515 0.019719589 0.25985402 -0.29008756 -389.33023 0 1447300 -389.33023 -389.33023 -0.08478241 -0.12487178 -0.1112751 -0.018200353 -389.33023 0 1447400 -389.33023 -389.33023 0.056590231 0.056729509 0.056971076 0.056070108 -389.33023 0 1447500 -389.33023 -389.33023 9.7141656e-05 -6.1162034e-05 0.00010537003 0.00024721697 -389.33023 0 1447600 -389.33023 -389.33023 -1.6751695e-07 -1.7210452e-07 -1.6316429e-07 -1.6728204e-07 -389.33023 0 1447700 -389.33023 -389.33023 -1.2923908e-09 -2.2260782e-08 -1.0930574e-08 2.9314183e-08 -389.33023 0 1447762 -389.33023 -389.33023 2.1811697e-09 -2.3867088e-09 5.3254605e-09 3.6047573e-09 -389.33023 0 Loop time of 0.674769 on 1 procs for 1063 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327209366 -389.33022636 -389.33022636 Force two-norm initial, final = 0.606664 8.26642e-12 Force max component initial, final = 0.547376 6.31973e-12 Final line search alpha, max atom move = 1 6.31973e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56191 | 0.56191 | 0.56191 | 0.0 | 83.28 Neigh | 0.021047 | 0.021047 | 0.021047 | 0.0 | 3.12 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 3.27 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.03 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.14 Other | | 0.06857 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447762 -389.25053 -389.25053 242.10991 110.74255 59.485793 556.10139 -389.25053 0 1447800 -389.25467 -389.25467 -2.2702497 -2.0819788 -4.3595031 -0.36926727 -389.25467 0 1447900 -389.25479 -389.25479 -0.61694244 -0.15300376 -0.40362135 -1.2942022 -389.25479 0 1448000 -389.25479 -389.25479 -0.44777917 0.75780923 -0.95196069 -1.1491861 -389.25479 0 1448100 -389.25479 -389.25479 -0.5118283 -0.56383139 -0.40215703 -0.56949647 -389.25479 0 1448200 -389.25479 -389.25479 0.0066900255 0.046022669 0.012292498 -0.038245091 -389.25479 0 1448263 -389.25479 -389.25479 0.00015396107 0.0013587396 -0.0015873448 0.00069048838 -389.25479 0 Loop time of 0.436487 on 1 procs for 501 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25052715 -389.254788254 -389.254788254 Force two-norm initial, final = 0.719072 2.87196e-06 Force max component initial, final = 0.659889 1.88423e-06 Final line search alpha, max atom move = 1 1.88423e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36557 | 0.36557 | 0.36557 | 0.0 | 83.75 Neigh | 0.024234 | 0.024234 | 0.024234 | 0.0 | 5.55 Comm | 0.012019 | 0.012019 | 0.012019 | 0.0 | 2.75 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.11 Other | | 0.03411 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448263 -389.15939 -389.15939 277.49514 98.89715 85.917169 647.67111 -389.15939 0 1448300 -389.16453 -389.16453 -5.3530288 -12.669496 26.565767 -29.955357 -389.16453 0 1448400 -389.16473 -389.16473 -0.082013063 0.12027863 -0.026597506 -0.33972031 -389.16473 0 1448500 -389.16473 -389.16473 -0.40269408 -1.7944553 0.12933541 0.45703761 -389.16473 0 1448600 -389.16473 -389.16473 -0.82134466 -1.0338987 -0.58990772 -0.84022753 -389.16473 0 1448700 -389.16473 -389.16473 -0.0034581229 0.00064084198 -0.014104402 0.0030891911 -389.16473 0 1448800 -389.16473 -389.16473 -0.0022838918 -0.0046980512 -0.0011418053 -0.0010118188 -389.16473 0 1448900 -389.16473 -389.16473 -6.8092212e-05 -6.3282962e-05 -5.8454517e-05 -8.2539157e-05 -389.16473 0 1449000 -389.16473 -389.16473 -4.9179746e-09 -2.3861889e-08 1.2254221e-08 -3.1462563e-09 -389.16473 0 1449067 -389.16473 -389.16473 3.5832205e-09 9.7118972e-09 1.024961e-09 1.2803247e-11 -389.16473 0 Loop time of 0.615143 on 1 procs for 804 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159389252 -389.164733501 -389.164733501 Force two-norm initial, final = 0.828466 1.4361e-11 Force max component initial, final = 0.768782 1.15339e-11 Final line search alpha, max atom move = 1 1.15339e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49138 | 0.49138 | 0.49138 | 0.0 | 79.88 Neigh | 0.031823 | 0.031823 | 0.031823 | 0.0 | 5.17 Comm | 0.01822 | 0.01822 | 0.01822 | 0.0 | 2.96 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.12 Other | | 0.07283 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449067 -389.0633 -389.0633 316.56352 132.01718 107.55318 710.1202 -389.0633 0 1449100 -389.06903 -389.06903 -32.23524 -52.37836 -16.143593 -28.183768 -389.06903 0 1449200 -389.06937 -389.06937 -1.3614596 0.13701613 -1.1312232 -3.0901717 -389.06937 0 1449300 -389.06937 -389.06937 -0.97789371 -1.5499816 -0.03545312 -1.3482464 -389.06937 0 1449400 -389.06937 -389.06937 -1.2715319 -0.99549539 -2.6512088 -0.16789167 -389.06937 0 1449500 -389.06937 -389.06937 0.35093981 0.2349959 0.13759047 0.68023306 -389.06937 0 1449600 -389.06937 -389.06937 0.062099663 0.05626776 0.060204705 0.069826524 -389.06937 0 1449700 -389.06937 -389.06937 0.0011270301 0.00040343618 0.00026937437 0.0027082799 -389.06937 0 1449800 -389.06937 -389.06937 -0.00018795465 -0.0001619223 -0.00014521933 -0.00025672233 -389.06937 0 1449900 -389.06937 -389.06937 -6.8599246e-09 -5.3782649e-09 -9.7733281e-09 -5.4281808e-09 -389.06937 0 1450000 -389.06937 -389.06937 -1.1467776e-09 -2.591272e-09 5.4919161e-10 -1.3982524e-09 -389.06937 0 1450019 -389.06937 -389.06937 1.2414879e-09 2.571784e-09 1.3670038e-09 -2.1432409e-10 -389.06937 0 Loop time of 1.38421 on 1 procs for 952 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.063304519 -389.069369699 -389.069369699 Force two-norm initial, final = 0.909745 6.24179e-12 Force max component initial, final = 0.843227 3.05553e-12 Final line search alpha, max atom move = 1 3.05553e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1637 | 1.1637 | 1.1637 | 0.0 | 84.07 Neigh | 0.034469 | 0.034469 | 0.034469 | 0.0 | 2.49 Comm | 0.048451 | 0.048451 | 0.048451 | 0.0 | 3.50 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0049899 | 0.0049899 | 0.0049899 | 0.0 | 0.36 Other | | 0.1324 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450019 -388.97075 -388.97075 343.39932 170.9816 129.05074 730.16561 -388.97075 0 1450100 -388.97697 -388.97697 2.0762872 -8.7322925 10.385259 4.5758948 -388.97697 0 1450200 -388.97705 -388.97705 -3.0052814 -2.8912574 -5.00079 -1.1237968 -388.97705 0 1450300 -388.97705 -388.97705 -0.53723178 0.57893805 -1.6031376 -0.58749578 -388.97705 0 1450400 -388.97705 -388.97705 0.11345166 0.023854626 0.36052011 -0.044019747 -388.97705 0 1450500 -388.97705 -388.97705 0.0024945443 -0.0042566299 0.0056105508 0.0061297119 -388.97705 0 1450600 -388.97705 -388.97705 0.053355388 0.074926865 0.051841054 0.033298244 -388.97705 0 1450700 -388.97705 -388.97705 0.00019539134 8.5848732e-05 0.00066726294 -0.00016693766 -388.97705 0 1450800 -388.97705 -388.97705 -1.6026723e-05 -2.2938742e-05 -9.3091625e-06 -1.5832264e-05 -388.97705 0 1450900 -388.97705 -388.97705 -2.5356214e-08 -2.5621801e-08 -2.5323723e-08 -2.5123119e-08 -388.97705 0 1450930 -388.97705 -388.97705 7.0572252e-09 7.1792644e-09 9.4583829e-09 4.5340283e-09 -388.97705 0 Loop time of 0.717111 on 1 procs for 911 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.970753621 -388.977054761 -388.977054761 Force two-norm initial, final = 0.94242 1.82081e-11 Force max component initial, final = 0.867432 1.12435e-11 Final line search alpha, max atom move = 1 1.12435e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58764 | 0.58764 | 0.58764 | 0.0 | 81.95 Neigh | 0.041568 | 0.041568 | 0.041568 | 0.0 | 5.80 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 3.02 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.13 Other | | 0.06519 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450930 -388.88903 -388.88903 336.37752 177.55777 133.5804 697.99439 -388.88903 0 1451000 -388.8948 -388.8948 -2.9300935 1.1675157 -4.0495283 -5.9082678 -388.8948 0 1451100 -388.89483 -388.89483 -2.2305809 -2.7724214 -3.5700425 -0.34927868 -388.89483 0 1451200 -388.89484 -388.89484 -3.8323781 -1.9761684 -5.6082433 -3.9127227 -388.89484 0 1451300 -388.89485 -388.89485 -3.5150774 0.70658356 -7.4292054 -3.8226102 -388.89485 0 1451400 -388.89485 -388.89485 -0.6471568 -0.66090191 -0.66354321 -0.61702529 -388.89485 0 1451500 -388.89485 -388.89485 -0.90249488 -1.548645 -0.14027521 -1.0185644 -388.89485 0 1451600 -388.89485 -388.89485 -1.3381134 -2.1601714 -0.14857253 -1.7055962 -388.89485 0 1451700 -388.89486 -388.89486 -0.35803318 -0.32362388 -0.36005291 -0.39042275 -388.89486 0 1451800 -388.89486 -388.89486 0.00048790707 0.013520356 -0.0015430066 -0.010513628 -388.89486 0 1451900 -388.89486 -388.89486 4.2650399e-06 4.2028915e-05 -5.3778315e-05 2.454452e-05 -388.89486 0 1451955 -388.89486 -388.89486 -4.4571832e-05 -5.0959256e-05 -2.2789748e-05 -5.9966493e-05 -388.89486 0 Loop time of 0.788405 on 1 procs for 1025 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.889034159 -388.8948553 -388.8948553 Force two-norm initial, final = 0.903988 9.75966e-08 Force max component initial, final = 0.829673 7.12744e-08 Final line search alpha, max atom move = 1 7.12744e-08 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59396 | 0.59396 | 0.59396 | 0.0 | 75.34 Neigh | 0.078192 | 0.078192 | 0.078192 | 0.0 | 9.92 Comm | 0.033702 | 0.033702 | 0.033702 | 0.0 | 4.27 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.11 Other | | 0.08145 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451955 -388.82224 -388.82224 308.23596 181.76278 117.94935 624.99574 -388.82224 0 1452000 -388.82687 -388.82687 6.8737609 7.9215216 6.329292 6.3704691 -388.82687 0 1452100 -388.82713 -388.82713 2.3862565 2.2231531 4.9266751 0.0089413579 -388.82713 0 1452200 -388.82713 -388.82713 0.95080343 1.3865742 0.32925391 1.1365822 -388.82713 0 1452300 -388.82713 -388.82713 0.094216224 0.074893765 0.15842994 0.049324968 -388.82713 0 1452400 -388.82713 -388.82713 0.056482426 -0.040590383 0.18023541 0.029802255 -388.82713 0 1452464 -388.82713 -388.82713 0.013325095 0.010985183 0.0058981694 0.023091934 -388.82713 0 Loop time of 0.636993 on 1 procs for 509 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 = -388.822237123 -388.827132499 -388.827132499 Force two-norm initial, final = 0.815076 3.27153e-05 Force max component initial, final = 0.743331 2.74626e-05 Final line search alpha, max atom move = 1 2.74626e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54135 | 0.54135 | 0.54135 | 0.0 | 84.99 Neigh | 0.023633 | 0.023633 | 0.023633 | 0.0 | 3.71 Comm | 0.028669 | 0.028669 | 0.028669 | 0.0 | 4.50 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.07 Other | | 0.04278 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 75 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452464 -388.77175 -388.77175 242.43788 152.81419 77.639982 496.85946 -388.77175 0 1452500 -388.77486 -388.77486 18.386376 70.353845 -51.409997 36.215281 -388.77486 0 1452600 -388.77501 -388.77501 2.1257386 0.81430175 1.5220267 4.0408872 -388.77501 0 1452700 -388.77501 -388.77501 1.8009048 0.8465966 2.849799 1.7063188 -388.77501 0 1452800 -388.77502 -388.77502 2.2484427 0.95605354 2.5146399 3.2746345 -388.77502 0 1452900 -388.77502 -388.77502 -0.39528891 -0.38607241 -0.48449406 -0.31530024 -388.77502 0 1453000 -388.77502 -388.77502 -0.020853201 -0.020179111 -0.019296842 -0.023083652 -388.77502 0 1453100 -388.77502 -388.77502 -0.0028455102 6.4800067e-05 0.0086184464 -0.017219777 -388.77502 0 1453200 -388.77502 -388.77502 0.00087407576 0.00089193394 0.00090056797 0.00082972537 -388.77502 0 1453300 -388.77502 -388.77502 -1.5231108e-07 -1.3261899e-07 -1.966769e-07 -1.2763735e-07 -388.77502 0 1453400 -388.77502 -388.77502 -1.4231823e-09 -1.4109826e-09 -1.4698097e-09 -1.3887546e-09 -388.77502 0 1453401 -388.77502 -388.77502 -8.9362593e-10 7.2760484e-10 2.6535398e-10 -3.6738366e-09 -388.77502 0 Loop time of 0.879867 on 1 procs for 937 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.771750983 -388.775019797 -388.775019797 Force two-norm initial, final = 0.647307 4.69245e-12 Force max component initial, final = 0.591261 4.37158e-12 Final line search alpha, max atom move = 1 4.37158e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74212 | 0.74212 | 0.74212 | 0.0 | 84.34 Neigh | 0.041218 | 0.041218 | 0.041218 | 0.0 | 4.68 Comm | 0.02263 | 0.02263 | 0.02263 | 0.0 | 2.57 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.03 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.11 Other | | 0.07271 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453401 -388.736 -388.736 189.77229 157.55207 40.161453 371.60336 -388.736 0 1453500 -388.73798 -388.73798 0.58014981 0.71589928 0.60383063 0.42071951 -388.73798 0 1453600 -388.73799 -388.73799 -0.75686989 -1.2557127 -0.45491834 -0.55997868 -388.73799 0 1453700 -388.73799 -388.73799 -0.21152665 -0.41316636 -0.057823115 -0.16359047 -388.73799 0 1453800 -388.73799 -388.73799 -0.0027045368 0.013018685 -0.0025969022 -0.018535393 -388.73799 0 1453900 -388.73799 -388.73799 0.00024666133 0.00031065554 0.0005078194 -7.8490966e-05 -388.73799 0 1454000 -388.73799 -388.73799 -1.2384644e-07 -5.2375715e-07 -2.6905308e-07 4.212709e-07 -388.73799 0 1454100 -388.73799 -388.73799 -6.7149686e-10 -1.2606974e-07 8.4718363e-08 3.9336888e-08 -388.73799 0 1454200 -388.73799 -388.73799 6.9463606e-09 6.3305665e-09 7.3066346e-09 7.2018806e-09 -388.73799 0 1454254 -388.73799 -388.73799 5.56702e-09 -9.3645475e-10 8.0605491e-09 9.5769657e-09 -388.73799 0 Loop time of 0.840165 on 1 procs for 853 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.736000972 -388.737989388 -388.737989388 Force two-norm initial, final = 0.498308 1.4997e-11 Force max component initial, final = 0.442408 1.14014e-11 Final line search alpha, max atom move = 1 1.14014e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72867 | 0.72867 | 0.72867 | 0.0 | 86.73 Neigh | 0.024482 | 0.024482 | 0.024482 | 0.0 | 2.91 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 2.42 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.11 Other | | 0.06562 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 44 Dangerous builds = 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 : 1454254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454254 -388.71511 -388.71511 138.81117 141.15421 12.758537 262.52077 -388.71511 0 1454300 -388.71607 -388.71607 -18.694276 -46.514225 -4.7656937 -4.8029077 -388.71607 0 1454400 -388.71614 -388.71614 1.6813574 0.39198476 2.5607976 2.0912899 -388.71614 0 1454500 -388.71615 -388.71615 2.812727 3.6249982 3.6588839 1.1542989 -388.71615 0 1454600 -388.71615 -388.71615 2.0244764 3.0034396 2.3250447 0.74494482 -388.71615 0 1454700 -388.71615 -388.71615 -0.29293733 -0.59778409 -0.28461962 0.0035917228 -388.71615 0 1454800 -388.71615 -388.71615 -0.011390618 -0.0091326604 -0.012897415 -0.012141779 -388.71615 0 1454900 -388.71615 -388.71615 -0.0005074621 -0.0002734397 0.00054495203 -0.0017938986 -388.71615 0 1454937 -388.71615 -388.71615 0.00045440232 -5.1384171e-05 -0.0019357645 0.0033503556 -388.71615 0 Loop time of 0.948219 on 1 procs for 683 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71511338 -388.71615498 -388.71615498 Force two-norm initial, final = 0.364868 4.71508e-06 Force max component initial, final = 0.31266 3.99017e-06 Final line search alpha, max atom move = 1 3.99017e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77022 | 0.77022 | 0.77022 | 0.0 | 81.23 Neigh | 0.047412 | 0.047412 | 0.047412 | 0.0 | 5.00 Comm | 0.031219 | 0.031219 | 0.031219 | 0.0 | 3.29 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.07 Other | | 0.0986 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454937 -388.7074 -388.7074 76.391926 106.00225 -4.4141627 127.58769 -388.7074 0 1455000 -388.70765 -388.70765 1.443151 1.7602703 1.6208776 0.94830517 -388.70765 0 1455100 -388.70766 -388.70766 -0.0064588271 -0.029585939 0.0074278036 0.0027816538 -388.70766 0 1455200 -388.70766 -388.70766 -0.0032172516 0.0042861072 0.0012916315 -0.015229493 -388.70766 0 1455300 -388.70766 -388.70766 6.1746754e-06 -0.0026647165 0.0020865717 0.0005966689 -388.70766 0 1455400 -388.70766 -388.70766 9.7426856e-09 -1.343344e-08 -2.8589824e-08 7.1251321e-08 -388.70766 0 1455500 -388.70766 -388.70766 1.7694054e-08 1.5490696e-08 2.6095582e-08 1.1495884e-08 -388.70766 0 1455600 -388.70766 -388.70766 1.6202748e-09 -3.6470594e-10 3.701553e-09 1.5239774e-09 -388.70766 0 1455644 -388.70766 -388.70766 7.8101709e-10 8.3740053e-10 3.2459199e-10 1.1810588e-09 -388.70766 0 Loop time of 0.4912 on 1 procs for 707 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.707401175 -388.707655304 -388.707655304 Force two-norm initial, final = 0.201531 2.15994e-12 Force max component initial, final = 0.152 1.40706e-12 Final line search alpha, max atom move = 1 1.40706e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40315 | 0.40315 | 0.40315 | 0.0 | 82.08 Neigh | 0.021888 | 0.021888 | 0.021888 | 0.0 | 4.46 Comm | 0.015368 | 0.015368 | 0.015368 | 0.0 | 3.13 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.25 Other | | 0.04946 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 36 Dangerous builds = 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 : 1455644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455644 -388.71056 -388.71056 -16.451108 -36.496503 -13.153052 0.29623217 -388.71056 0 1455700 -388.71057 -388.71057 0.061233403 0.060074363 0.062247333 0.061378513 -388.71057 0 1455800 -388.71057 -388.71057 -6.3892117e-05 0.00082451944 -0.00060704509 -0.0004091507 -388.71057 0 1455900 -388.71057 -388.71057 -8.6062515e-07 -4.0253115e-06 1.973152e-06 -5.2971589e-07 -388.71057 0 1456000 -388.71057 -388.71057 8.8888976e-08 8.0456877e-08 1.3790887e-07 4.8301181e-08 -388.71057 0 1456100 -388.71057 -388.71057 -4.1472181e-09 -1.6648663e-08 -1.0424536e-08 1.4631545e-08 -388.71057 0 1456118 -388.71057 -388.71057 -4.6899082e-09 -4.2329406e-09 -4.1220878e-09 -5.7146963e-09 -388.71057 0 Loop time of 0.309119 on 1 procs for 474 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71056072 -388.710572119 -388.710572119 Force two-norm initial, final = 0.047666 1.01788e-11 Force max component initial, final = 0.0434866 6.8089e-12 Final line search alpha, max atom move = 1 6.8089e-12 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26416 | 0.26416 | 0.26416 | 0.0 | 85.46 Neigh | 0.0024049 | 0.0024049 | 0.0024049 | 0.0 | 0.78 Comm | 0.010008 | 0.010008 | 0.010008 | 0.0 | 3.24 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.13 Other | | 0.03206 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456118 -388.72512 -388.72512 -78.77082 -108.6922 -21.83131 -105.78895 -388.72512 0 1456200 -388.72547 -388.72547 -2.6075568 -5.301855 -2.5738296 0.053014181 -388.72547 0 1456300 -388.72548 -388.72548 -0.22464435 -0.19338109 -0.16266719 -0.31788477 -388.72548 0 1456400 -388.72548 -388.72548 -0.62096043 -0.7424919 0.24364293 -1.3640323 -388.72548 0 1456500 -388.72548 -388.72548 -0.10021364 -0.12150687 -0.10649541 -0.07263863 -388.72548 0 1456600 -388.72548 -388.72548 -0.0039451105 -0.006538647 -0.0077086572 0.0024119728 -388.72548 0 1456700 -388.72548 -388.72548 -5.8098836e-06 -6.960622e-06 -4.9370447e-06 -5.531984e-06 -388.72548 0 1456800 -388.72548 -388.72548 -2.843019e-07 -2.466509e-07 -2.943667e-07 -3.1188811e-07 -388.72548 0 1456840 -388.72548 -388.72548 -9.8706861e-09 -9.9361944e-09 -1.0952624e-08 -8.7232401e-09 -388.72548 0 Loop time of 0.48976 on 1 procs for 722 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.7251214 -388.725476671 -388.725476671 Force two-norm initial, final = 0.190337 2.40901e-11 Force max component initial, final = 0.129506 1.30467e-11 Final line search alpha, max atom move = 1 1.30467e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41083 | 0.41083 | 0.41083 | 0.0 | 83.88 Neigh | 0.0056832 | 0.0056832 | 0.0056832 | 0.0 | 1.16 Comm | 0.018235 | 0.018235 | 0.018235 | 0.0 | 3.72 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.14 Other | | 0.0542 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 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 : 1456840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456840 -388.75299 -388.75299 -125.62234 -142.70942 -39.887201 -194.27041 -388.75299 0 1456900 -388.75394 -388.75394 7.6960665 12.698545 9.5871906 0.80246392 -388.75394 0 1457000 -388.75396 -388.75396 0.68904087 1.3669731 -0.46778242 1.1679319 -388.75396 0 1457100 -388.75397 -388.75397 0.30405391 0.69917143 0.0047459437 0.20824436 -388.75397 0 1457200 -388.75397 -388.75397 -0.31508061 0.13779868 0.73928665 -1.8223272 -388.75397 0 1457300 -388.75397 -388.75397 0.0001416255 -0.00021484019 0.00012439754 0.00051531914 -388.75397 0 1457388 -388.75397 -388.75397 0.00054115018 -0.00016789361 0.00061063911 0.001180705 -388.75397 0 Loop time of 0.373788 on 1 procs for 548 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.752986619 -388.75396554 -388.75396554 Force two-norm initial, final = 0.304467 1.60693e-06 Force max component initial, final = 0.231432 1.4065e-06 Final line search alpha, max atom move = 1 1.4065e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30703 | 0.30703 | 0.30703 | 0.0 | 82.14 Neigh | 0.014412 | 0.014412 | 0.014412 | 0.0 | 3.86 Comm | 0.013129 | 0.013129 | 0.013129 | 0.0 | 3.51 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.14 Other | | 0.03863 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14596 ave 14596 max 14596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14596 Ave neighs/atom = 125.828 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457388 -388.7945 -388.7945 -170.69697 -156.01266 -61.968625 -294.10962 -388.7945 0 1457400 -388.79596 -388.79596 6.6335132 -17.718713 25.708467 11.910785 -388.79596 0 1457500 -388.79635 -388.79635 -4.5120632 -4.8613422 -0.20747645 -8.4673709 -388.79635 0 1457600 -388.79637 -388.79637 -1.7692135 -1.1559911 -2.9456644 -1.205985 -388.79637 0 1457700 -388.79637 -388.79637 -2.2632297 -1.2053783 -4.0607815 -1.5235294 -388.79637 0 1457800 -388.79638 -388.79638 -0.055629375 -0.054863584 -0.056132991 -0.055891551 -388.79638 0 1457900 -388.79638 -388.79638 4.5228892e-05 -0.00058618805 0.00026309702 0.0004587777 -388.79638 0 1458000 -388.79638 -388.79638 6.9846497e-05 -2.2830583e-05 9.5374003e-05 0.00013699607 -388.79638 0 1458100 -388.79638 -388.79638 -2.4029777e-07 -2.6046266e-07 -2.7912729e-07 -1.8130337e-07 -388.79638 0 1458200 -388.79638 -388.79638 2.2618212e-09 3.0305203e-09 1.322927e-09 2.4320163e-09 -388.79638 0 1458286 -388.79638 -388.79638 1.8132688e-09 4.1687565e-09 2.3044946e-09 -1.0334446e-09 -388.79638 0 Loop time of 0.886521 on 1 procs for 898 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.794504879 -388.79637539 -388.79637539 Force two-norm initial, final = 0.422159 8.98261e-12 Force max component initial, final = 0.350277 4.96384e-12 Final line search alpha, max atom move = 1 4.96384e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6982 | 0.6982 | 0.6982 | 0.0 | 78.76 Neigh | 0.051129 | 0.051129 | 0.051129 | 0.0 | 5.77 Comm | 0.045945 | 0.045945 | 0.045945 | 0.0 | 5.18 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.09 Other | | 0.09026 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14616 Ave neighs/atom = 126 Neighbor list builds = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458286 -388.84893 -388.84893 -216.93516 -171.0433 -84.551216 -395.21098 -388.84893 0 1458300 -388.85136 -388.85136 -122.60908 -283.78752 -10.951556 -73.088159 -388.85136 0 1458400 -388.85194 -388.85194 2.4039792 4.9587538 0.059691535 2.1934924 -388.85194 0 1458500 -388.85194 -388.85194 1.070328 3.1394113 -0.041339834 0.11291242 -388.85194 0 1458600 -388.85195 -388.85195 1.0284481 1.6207363 2.0268926 -0.56228459 -388.85195 0 1458700 -388.85195 -388.85195 -0.39881879 -0.004745663 -0.40163073 -0.79007997 -388.85195 0 1458800 -388.85195 -388.85195 -0.19222449 0.16161202 -0.5004147 -0.23787078 -388.85195 0 1458900 -388.85195 -388.85195 -0.013657474 -0.017548787 -0.015627517 -0.0077961187 -388.85195 0 1459000 -388.85195 -388.85195 -1.3963679e-06 0.00066332457 0.0008479271 -0.0015154408 -388.85195 0 1459055 -388.85195 -388.85195 -0.00020074989 -0.000200075 -0.00021076363 -0.00019141105 -388.85195 0 Loop time of 0.853284 on 1 procs for 769 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.848932331 -388.85194885 -388.85194885 Force two-norm initial, final = 0.546257 4.66651e-07 Force max component initial, final = 0.470525 2.50795e-07 Final line search alpha, max atom move = 1 2.50795e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71042 | 0.71042 | 0.71042 | 0.0 | 83.26 Neigh | 0.024884 | 0.024884 | 0.024884 | 0.0 | 2.92 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 2.05 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.09 Other | | 0.09953 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459055 -388.9167 -388.9167 -261.32221 -193.50038 -105.40823 -485.05802 -388.9167 0 1459100 -388.92069 -388.92069 -2.4000089 -3.9775517 -1.6867633 -1.5357116 -388.92069 0 1459200 -388.92076 -388.92076 -3.2005026 -4.5769172 -1.1925735 -3.8320171 -388.92076 0 1459300 -388.92077 -388.92077 -4.7144654 -1.5763086 -5.0413168 -7.5257708 -388.92077 0 1459400 -388.92078 -388.92078 -3.8357401 -1.4804218 -4.3269976 -5.6998009 -388.92078 0 1459500 -388.9208 -388.9208 0.1053876 0.036827132 0.29070979 -0.011374117 -388.9208 0 1459600 -388.9208 -388.9208 0.29249708 0.046198597 0.4365839 0.39470873 -388.9208 0 1459700 -388.9208 -388.9208 0.67212633 0.56361139 0.37314152 1.0796261 -388.9208 0 1459800 -388.9208 -388.9208 -0.00067012518 0.036747498 -0.0071371072 -0.031620766 -388.9208 0 1459900 -388.9208 -388.9208 -0.00049307296 -0.00048089647 -0.0011236208 0.00012529844 -388.9208 0 1460000 -388.9208 -388.9208 -4.2546671e-05 -0.00019442268 0.00030783504 -0.00024105238 -388.9208 0 1460100 -388.9208 -388.9208 4.6228917e-07 2.7707694e-07 -2.4155177e-06 3.5253083e-06 -388.9208 0 1460200 -388.9208 -388.9208 8.8707696e-10 -2.5133417e-09 2.8393393e-09 2.3352333e-09 -388.9208 0 1460269 -388.9208 -388.9208 -1.3999429e-08 -2.3629963e-08 -1.3779189e-09 -1.6990406e-08 -388.9208 0 Loop time of 1.42092 on 1 procs for 1214 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916697063 -388.920798306 -388.920798306 Force two-norm initial, final = 0.662491 3.49491e-11 Force max component initial, final = 0.577246 2.81102e-11 Final line search alpha, max atom move = 1 2.81102e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 79.33 Neigh | 0.051099 | 0.051099 | 0.051099 | 0.0 | 3.60 Comm | 0.066734 | 0.066734 | 0.066734 | 0.0 | 4.70 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0013332 | 0.0013332 | 0.0013332 | 0.0 | 0.09 Other | | 0.1743 | | | 12.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14648 ave 14648 max 14648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14648 Ave neighs/atom = 126.276 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460269 -388.99584 -388.99584 -307.70356 -217.83183 -105.89168 -599.38716 -388.99584 0 1460300 -389.00089 -389.00089 -2.4578881 -12.541096 -2.2351958 7.4026274 -389.00089 0 1460400 -389.00122 -389.00122 -3.1300989 -3.4351589 -0.78981125 -5.1653267 -389.00122 0 1460500 -389.00123 -389.00123 -1.8722107 -2.5110663 -2.2210112 -0.88455447 -389.00123 0 1460600 -389.00123 -389.00123 -2.1748436 -0.99463487 -3.104126 -2.42577 -389.00123 0 1460700 -389.00123 -389.00123 -0.10553625 0.031002954 -0.28691381 -0.060697909 -389.00123 0 1460800 -389.00123 -389.00123 -0.15153215 -0.56339144 0.067249189 0.041545812 -389.00123 0 1460900 -389.00123 -389.00123 -0.22049218 -0.15725154 -0.32553046 -0.17869454 -389.00123 0 1461000 -389.00123 -389.00123 -0.01536626 -0.014458772 -0.016795536 -0.014844471 -389.00123 0 1461100 -389.00123 -389.00123 -0.00055628278 -0.00050937127 -0.00052649535 -0.00063298171 -389.00123 0 1461200 -389.00123 -389.00123 -6.5884104e-07 -4.0951711e-06 4.5062217e-06 -2.3875738e-06 -389.00123 0 1461294 -389.00123 -389.00123 -5.4935027e-08 -7.4836183e-07 7.6728767e-07 -1.8373092e-07 -389.00123 0 Loop time of 0.874157 on 1 procs for 1025 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995842713 -389.001231777 -389.001231777 Force two-norm initial, final = 0.799095 1.30286e-09 Force max component initial, final = 0.71296 9.12064e-10 Final line search alpha, max atom move = 1 9.12064e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69784 | 0.69784 | 0.69784 | 0.0 | 79.83 Neigh | 0.065909 | 0.065909 | 0.065909 | 0.0 | 7.54 Comm | 0.026897 | 0.026897 | 0.026897 | 0.0 | 3.08 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.13 Other | | 0.08216 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 105 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461294 -389.08419 -389.08419 -316.12383 -196.89871 -94.197914 -657.27487 -389.08419 0 1461300 -389.08821 -389.08821 -116.46222 -132.83868 -187.63013 -28.917833 -389.08821 0 1461400 -389.0902 -389.0902 -2.7821914 -0.51119029 -6.2287449 -1.6066392 -389.0902 0 1461500 -389.09022 -389.09022 -0.2763597 -0.21246458 -0.60076766 -0.015846873 -389.09022 0 1461600 -389.09022 -389.09022 -0.18147379 0.0203445 -0.17634117 -0.38842469 -389.09022 0 1461700 -389.09022 -389.09022 -0.0050612366 -0.019526937 -0.01586906 0.020212287 -389.09022 0 1461800 -389.09022 -389.09022 1.23341e-05 -0.00013571094 6.1940864e-05 0.00011077238 -389.09022 0 1461900 -389.09022 -389.09022 -1.8555045e-06 -2.8635003e-05 7.4656224e-05 -5.1587734e-05 -389.09022 0 1462000 -389.09022 -389.09022 -1.7853006e-08 -2.2772079e-10 -1.7591918e-08 -3.5739379e-08 -389.09022 0 1462003 -389.09022 -389.09022 -3.7479434e-07 -2.911165e-07 -4.3867743e-07 -3.9458908e-07 -389.09022 0 Loop time of 0.604706 on 1 procs for 709 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084191351 -389.09022066 -389.09022066 Force two-norm initial, final = 0.855672 7.89427e-10 Force max component initial, final = 0.781381 5.21159e-10 Final line search alpha, max atom move = 1 5.21159e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4641 | 0.4641 | 0.4641 | 0.0 | 76.75 Neigh | 0.032486 | 0.032486 | 0.032486 | 0.0 | 5.37 Comm | 0.018583 | 0.018583 | 0.018583 | 0.0 | 3.07 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.03 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.13 Other | | 0.08862 | | | 14.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462003 -389.17609 -389.17609 -305.33249 -149.8662 -82.848672 -683.28261 -389.17609 0 1462100 -389.18225 -389.18225 -1.4036083 -1.7828991 -0.22105077 -2.2068751 -389.18225 0 1462200 -389.18227 -389.18227 -2.0075435 -0.8594696 -4.9952637 -0.16789736 -389.18227 0 1462300 -389.18228 -389.18228 -1.8173456 -2.4911568 -1.3524381 -1.608442 -389.18228 0 1462400 -389.18228 -389.18228 2.9486857 2.3835122 4.1910522 2.2714928 -389.18228 0 1462500 -389.18229 -389.18229 0.14669949 0.28942802 -0.16755994 0.31823039 -389.18229 0 1462600 -389.18229 -389.18229 0.085696942 -0.065884564 0.21621957 0.10675582 -389.18229 0 1462700 -389.18229 -389.18229 0.093905553 -0.082502652 0.067918908 0.2963004 -389.18229 0 1462772 -389.18229 -389.18229 0.0082031112 0.0069582394 0.0082957744 0.0093553199 -389.18229 0 Loop time of 0.819998 on 1 procs for 769 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 = -389.176091656 -389.182285496 -389.182285496 Force two-norm initial, final = 0.870093 1.70145e-05 Force max component initial, final = 0.811853 1.1118e-05 Final line search alpha, max atom move = 1 1.1118e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65806 | 0.65806 | 0.65806 | 0.0 | 80.25 Neigh | 0.028115 | 0.028115 | 0.028115 | 0.0 | 3.43 Comm | 0.048987 | 0.048987 | 0.048987 | 0.0 | 5.97 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.10 Other | | 0.0839 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462772 -389.26455 -389.26455 -295.01397 -135.2938 -70.699426 -679.04869 -389.26455 0 1462800 -389.26973 -389.26973 1.0003778 0.011476389 0.87279055 2.1168666 -389.26973 0 1462900 -389.27028 -389.27028 -1.5745525 -2.8522947 -1.4259514 -0.44541148 -389.27028 0 1463000 -389.27029 -389.27029 -1.7936037 -1.739379 -3.3942779 -0.24715416 -389.27029 0 1463100 -389.27029 -389.27029 -0.49192181 -1.4369537 -0.71035673 0.67154499 -389.27029 0 1463200 -389.27029 -389.27029 -0.025427379 -0.020434139 -0.026282017 -0.029565981 -389.27029 0 1463300 -389.27029 -389.27029 -0.0067308303 -0.0020202443 -0.015526825 -0.0026454216 -389.27029 0 1463400 -389.27029 -389.27029 -0.00021454503 -2.7314676e-06 -0.00010785133 -0.0005330523 -389.27029 0 1463500 -389.27029 -389.27029 -1.7047096e-07 3.8657358e-05 -4.0671467e-05 1.5026969e-06 -389.27029 0 1463581 -389.27029 -389.27029 9.3491958e-09 -1.5125202e-07 1.5452592e-07 2.4773689e-08 -389.27029 0 Loop time of 0.697509 on 1 procs for 809 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264548537 -389.270289746 -389.270289746 Force two-norm initial, final = 0.858704 3.94245e-10 Force max component initial, final = 0.806408 1.83405e-10 Final line search alpha, max atom move = 1 1.83405e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53825 | 0.53825 | 0.53825 | 0.0 | 77.17 Neigh | 0.049412 | 0.049412 | 0.049412 | 0.0 | 7.08 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 3.08 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.11 Other | | 0.08743 | | | 12.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463581 -389.33977 -389.33977 -258.64299 -137.07267 -48.984478 -589.87181 -389.33977 0 1463600 -389.34359 -389.34359 7.391168 103.64838 -112.59559 31.120708 -389.34359 0 1463700 -389.34417 -389.34417 -0.68596827 -1.0419627 -0.074003417 -0.94193874 -389.34417 0 1463800 -389.34417 -389.34417 -1.5095235 -1.2535556 -1.7595353 -1.5154797 -389.34417 0 1463878 -389.34417 -389.34417 0.0080513701 0.011094291 -0.012110806 0.025170625 -389.34417 0 Loop time of 0.358247 on 1 procs for 297 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339768975 -389.344174581 -389.344174581 Force two-norm initial, final = 0.750747 4.90392e-05 Force max component initial, final = 0.700189 2.98851e-05 Final line search alpha, max atom move = 1 2.98851e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26129 | 0.26129 | 0.26129 | 0.0 | 72.94 Neigh | 0.049537 | 0.049537 | 0.049537 | 0.0 | 13.83 Comm | 0.0093992 | 0.0093992 | 0.0093992 | 0.0 | 2.62 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.09 Other | | 0.03765 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 108 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463878 -389.39072 -389.39072 -202.42471 -99.067653 -36.912658 -471.29381 -389.39072 0 1463900 -389.39284 -389.39284 1.798599 5.7274425 6.084699 -6.4163445 -389.39284 0 1464000 -389.39315 -389.39315 -0.29263398 -1.5958046 1.6191392 -0.90123652 -389.39315 0 1464100 -389.39315 -389.39315 -0.98869472 -1.6896875 -0.82754102 -0.4488556 -389.39315 0 1464200 -389.39315 -389.39315 -0.21435395 -0.63799679 -0.84052203 0.83545697 -389.39315 0 1464300 -389.39315 -389.39315 0.0072402044 0.0075281814 0.0072869619 0.0069054698 -389.39315 0 1464400 -389.39315 -389.39315 9.475702e-06 -0.00119755 0.00050723576 0.00071874133 -389.39315 0 1464500 -389.39315 -389.39315 2.4448518e-07 -2.860911e-06 -1.7383639e-06 5.3327304e-06 -389.39315 0 1464600 -389.39315 -389.39315 2.10345e-08 6.7185373e-08 7.5638515e-08 -7.9720388e-08 -389.39315 0 1464700 -389.39315 -389.39315 6.1014547e-09 9.375893e-09 8.8099859e-10 8.0474724e-09 -389.39315 0 1464766 -389.39315 -389.39315 4.7282565e-09 2.6435442e-09 5.4905327e-09 6.0506928e-09 -389.39315 0 Loop time of 0.628383 on 1 procs for 888 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390718468 -389.393151556 -389.393151556 Force two-norm initial, final = 0.593898 1.15684e-11 Force max component initial, final = 0.559226 7.18111e-12 Final line search alpha, max atom move = 1 7.18111e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51094 | 0.51094 | 0.51094 | 0.0 | 81.31 Neigh | 0.029413 | 0.029413 | 0.029413 | 0.0 | 4.68 Comm | 0.0212 | 0.0212 | 0.0212 | 0.0 | 3.37 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.14 Other | | 0.06577 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464766 -389.40378 -389.40378 -42.163405 11.082423 -33.507871 -104.06477 -389.40378 0 1464800 -389.40384 -389.40384 0.35417742 1.3263499 -3.9171701 3.6533524 -389.40384 0 1464900 -389.40384 -389.40384 -0.61099082 -0.37639922 -0.67530476 -0.78126849 -389.40384 0 1465000 -389.40384 -389.40384 -0.84127558 0.016035772 -0.93656084 -1.6033017 -389.40384 0 1465100 -389.40384 -389.40384 -0.47451826 -0.47208094 -0.6445138 -0.30696006 -389.40384 0 1465200 -389.40384 -389.40384 -0.021960614 -0.026708552 -0.061207456 0.022034165 -389.40384 0 1465300 -389.40384 -389.40384 0.0023753927 0.0075724968 -0.020419516 0.019973197 -389.40384 0 1465400 -389.40384 -389.40384 0.0075740195 0.0069980142 0.0075389506 0.0081850939 -389.40384 0 1465500 -389.40384 -389.40384 -4.5452813e-06 -0.00042925968 0.00032420606 9.1417778e-05 -389.40384 0 1465600 -389.40384 -389.40384 -1.1695675e-07 -1.3932856e-07 -1.3677722e-07 -7.4764476e-08 -389.40384 0 1465671 -389.40384 -389.40384 5.8401279e-09 -3.8182993e-09 1.1872016e-08 9.4666668e-09 -389.40384 0 Loop time of 1.14473 on 1 procs for 905 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403775597 -389.403844457 -389.403844457 Force two-norm initial, final = 0.131727 2.13116e-11 Force max component initial, final = 0.123448 1.40828e-11 Final line search alpha, max atom move = 1 1.40828e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96089 | 0.96089 | 0.96089 | 0.0 | 83.94 Neigh | 0.0081298 | 0.0081298 | 0.0081298 | 0.0 | 0.71 Comm | 0.050953 | 0.050953 | 0.050953 | 0.0 | 4.45 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.07 Other | | 0.1238 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465671 -389.37292 -389.37292 125.41096 103.95526 2.0469936 270.23063 -389.37292 0 1465700 -389.37402 -389.37402 0.16118148 3.6304834 0.78249934 -3.9294383 -389.37402 0 1465800 -389.37408 -389.37408 -1.1463923 0.86067328 -2.6678289 -1.6320213 -389.37408 0 1465900 -389.37408 -389.37408 -0.34249512 -0.52523151 -0.1303406 -0.37191326 -389.37408 0 1466000 -389.37408 -389.37408 -0.005623617 -0.0077936893 -0.0046133953 -0.0044637664 -389.37408 0 1466086 -389.37408 -389.37408 5.5243807e-07 7.4583323e-07 8.3759943e-06 -7.4645133e-06 -389.37408 0 Loop time of 0.629067 on 1 procs for 415 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372923085 -389.374077447 -389.374077447 Force two-norm initial, final = 0.36546 2.88967e-08 Force max component initial, final = 0.320546 9.93778e-09 Final line search alpha, max atom move = 1 9.93778e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50727 | 0.50727 | 0.50727 | 0.0 | 80.64 Neigh | 0.014083 | 0.014083 | 0.014083 | 0.0 | 2.24 Comm | 0.039763 | 0.039763 | 0.039763 | 0.0 | 6.32 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.07 Other | | 0.06743 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466086 -389.31128 -389.31128 214.15957 119.17849 39.2085 484.09173 -389.31128 0 1466100 -389.31428 -389.31428 44.994601 13.861581 17.484756 103.63747 -389.31428 0 1466200 -389.31462 -389.31462 1.8141676 4.3147698 1.0615869 0.066146002 -389.31462 0 1466300 -389.31462 -389.31462 1.7802652 2.7132144 2.6636821 -0.036100936 -389.31462 0 1466400 -389.31462 -389.31462 1.4592469 1.819679 -0.25946284 2.8175247 -389.31462 0 1466500 -389.31463 -389.31463 -0.10695629 -0.04531587 -0.13264739 -0.1429056 -389.31463 0 1466600 -389.31463 -389.31463 -0.12631047 -0.14173813 -0.21309798 -0.024095286 -389.31463 0 1466700 -389.31463 -389.31463 -0.17665425 -0.1653414 -0.10942788 -0.25519348 -389.31463 0 1466800 -389.31463 -389.31463 -9.7495884e-05 0.0019045294 -0.0015823969 -0.00061462018 -389.31463 0 1466900 -389.31463 -389.31463 0.0001578079 0.00017294036 0.00015143874 0.00014904459 -389.31463 0 1466901 -389.31463 -389.31463 -1.5853182e-06 1.2062507e-05 6.3120745e-05 -7.9939207e-05 -389.31463 0 Loop time of 0.822433 on 1 procs for 815 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311283082 -389.31462686 -389.31462686 Force two-norm initial, final = 0.631433 1.30381e-07 Force max component initial, final = 0.574316 9.48266e-08 Final line search alpha, max atom move = 1 9.48266e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67629 | 0.67629 | 0.67629 | 0.0 | 82.23 Neigh | 0.022166 | 0.022166 | 0.022166 | 0.0 | 2.70 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 4.67 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.12 Other | | 0.08444 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466901 -389.23066 -389.23066 245.66631 91.692678 64.746998 580.55925 -389.23066 0 1467000 -389.23504 -389.23504 3.2737894 1.3965174 10.066422 -1.6415709 -389.23504 0 1467100 -389.23506 -389.23506 3.8233831 3.969986 4.2801541 3.2200093 -389.23506 0 1467200 -389.23507 -389.23507 2.3745433 3.6671953 2.1182445 1.3381902 -389.23507 0 1467300 -389.2351 -389.2351 -0.81508923 -3.5341556 -5.9229513 7.0118392 -389.2351 0 1467400 -389.2351 -389.2351 -0.03208915 0.019876153 -0.04172834 -0.074415264 -389.2351 0 1467500 -389.2351 -389.2351 -0.079187533 0.072536331 -0.18521022 -0.12488871 -389.2351 0 1467600 -389.2351 -389.2351 -0.015404411 -0.017909226 -0.021492391 -0.0068116152 -389.2351 0 1467653 -389.2351 -389.2351 0.00020699387 -0.0034972582 -0.0017706032 0.0058888431 -389.2351 0 Loop time of 0.887946 on 1 procs for 752 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230659805 -389.23509898 -389.23509898 Force two-norm initial, final = 0.743772 1.05552e-05 Force max component initial, final = 0.688942 6.98716e-06 Final line search alpha, max atom move = 1 6.98716e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74655 | 0.74655 | 0.74655 | 0.0 | 84.08 Neigh | 0.029151 | 0.029151 | 0.029151 | 0.0 | 3.28 Comm | 0.023422 | 0.023422 | 0.023422 | 0.0 | 2.64 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.10 Other | | 0.08778 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467653 -389.13938 -389.13938 281.24359 97.67913 88.669675 657.38197 -389.13938 0 1467700 -389.14449 -389.14449 9.9644825 21.488182 14.27726 -5.8719943 -389.14449 0 1467800 -389.14464 -389.14464 -0.17174817 -0.10207245 -0.23388203 -0.17929003 -389.14464 0 1467900 -389.14464 -389.14464 -0.36883892 -0.17048708 -1.1891756 0.25314591 -389.14464 0 1468000 -389.14464 -389.14464 -0.43926916 -0.86873604 -0.42100365 -0.028067774 -389.14464 0 1468100 -389.14464 -389.14464 0.012033482 0.040625639 -0.028993287 0.024468094 -389.14464 0 1468200 -389.14464 -389.14464 1.0102483e-05 0.0089959177 0.00065709185 -0.0096227021 -389.14464 0 1468300 -389.14464 -389.14464 0.055983037 0.029230985 0.07974622 0.058971907 -389.14464 0 1468400 -389.14464 -389.14464 -0.009494791 -0.0081170693 -0.011668036 -0.008699268 -389.14464 0 1468500 -389.14464 -389.14464 -6.1485945e-06 -5.375011e-06 -4.8656791e-06 -8.2050936e-06 -389.14464 0 1468600 -389.14464 -389.14464 -1.983736e-09 -7.7615028e-10 -2.6737948e-09 -2.501263e-09 -389.14464 0 1468699 -389.14464 -389.14464 1.0457007e-08 1.4768424e-08 3.3557996e-09 1.3246799e-08 -389.14464 0 Loop time of 1.07439 on 1 procs for 1046 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13937957 -389.144643505 -389.144643505 Force two-norm initial, final = 0.838183 2.40903e-11 Force max component initial, final = 0.780353 1.75399e-11 Final line search alpha, max atom move = 1 1.75399e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84444 | 0.84444 | 0.84444 | 0.0 | 78.60 Neigh | 0.11352 | 0.11352 | 0.11352 | 0.0 | 10.57 Comm | 0.027767 | 0.027767 | 0.027767 | 0.0 | 2.58 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.11 Other | | 0.08729 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468699 -389.04613 -389.04613 317.21905 131.88585 118.87406 700.89723 -389.04613 0 1468700 -389.04637 -389.04637 -190.02694 -290.33896 -296.03801 16.296162 -389.04637 0 1468800 -389.05185 -389.05185 -2.5227883 -2.4373051 -2.3990184 -2.7320412 -389.05185 0 1468900 -389.05187 -389.05187 0.82065198 0.59850917 0.73220366 1.1312431 -389.05187 0 1469000 -389.05187 -389.05187 0.090044852 0.65782189 -0.22862554 -0.1590618 -389.05187 0 1469100 -389.05187 -389.05187 0.005927831 0.01267424 -0.040685607 0.045794861 -389.05187 0 1469200 -389.05187 -389.05187 -0.00057740456 -0.0011115806 -0.00062126694 6.3384155e-07 -389.05187 0 1469300 -389.05187 -389.05187 3.528581e-07 4.6560273e-07 1.576569e-06 -9.8359739e-07 -389.05187 0 1469400 -389.05187 -389.05187 3.1400196e-08 4.8336024e-07 -2.8197928e-07 -1.0718038e-07 -389.05187 0 1469500 -389.05187 -389.05187 2.5498546e-10 -2.0010966e-09 -1.4895263e-09 4.2555793e-09 -389.05187 0 1469571 -389.05187 -389.05187 -1.9252885e-09 -1.5297303e-09 -1.318963e-09 -2.9271723e-09 -389.05187 0 Loop time of 0.636841 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046130133 -389.051872487 -389.051872487 Force two-norm initial, final = 0.898276 5.11658e-12 Force max component initial, final = 0.832329 3.47569e-12 Final line search alpha, max atom move = 1 3.47569e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51793 | 0.51793 | 0.51793 | 0.0 | 81.33 Neigh | 0.026406 | 0.026406 | 0.026406 | 0.0 | 4.15 Comm | 0.022159 | 0.022159 | 0.022159 | 0.0 | 3.48 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.14 Other | | 0.06926 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469571 -388.95932 -388.95932 332.16116 159.92216 137.60735 698.95398 -388.95932 0 1469600 -388.96449 -388.96449 97.789019 104.08473 165.71011 23.572219 -388.96449 0 1469700 -388.96502 -388.96502 5.7260164 7.1916319 1.796301 8.1901165 -388.96502 0 1469800 -388.96502 -388.96502 0.36189313 0.47216114 0.10681513 0.50670311 -388.96502 0 1469900 -388.96502 -388.96502 0.30971452 0.46510962 -0.0057126128 0.46974656 -388.96502 0 1470000 -388.96502 -388.96502 -0.14495522 -0.26315345 -0.091142688 -0.080569524 -388.96502 0 1470100 -388.96502 -388.96502 -0.11271252 -0.19074963 -0.08277514 -0.06461279 -388.96502 0 1470200 -388.96502 -388.96502 -0.033014878 -0.083877298 0.011696966 -0.026864301 -388.96502 0 1470300 -388.96502 -388.96502 -0.0024872376 -0.0041559012 -0.0012424879 -0.0020633235 -388.96502 0 1470400 -388.96502 -388.96502 -3.6943062e-05 -3.2312826e-05 0.00010792327 -0.00018643963 -388.96502 0 1470431 -388.96502 -388.96502 8.1463129e-05 0.00011037797 5.8229847e-05 7.578157e-05 -388.96502 0 Loop time of 0.807225 on 1 procs for 860 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 = -388.959324242 -388.965019178 -388.965019178 Force two-norm initial, final = 0.902451 1.78585e-07 Force max component initial, final = 0.830416 1.3121e-07 Final line search alpha, max atom move = 1 1.3121e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6325 | 0.6325 | 0.6325 | 0.0 | 78.36 Neigh | 0.032025 | 0.032025 | 0.032025 | 0.0 | 3.97 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 2.71 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.11 Other | | 0.1197 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470431 -389.02295 -389.02295 -229.19743 -58.53734 -138.73459 -490.32036 -389.02295 0 1470500 -389.02575 -389.02575 -2.2484534 5.4464987 -1.0283214 -11.163538 -389.02575 0 1470600 -389.02583 -389.02583 -0.98751284 -0.096603056 -2.7124405 -0.1534949 -389.02583 0 1470700 -389.02583 -389.02583 1.9785469 2.249235 0.62994614 3.0564596 -389.02583 0 1470800 -389.02584 -389.02584 -1.3304421 -0.5848783 -1.9512961 -1.4551518 -389.02584 0 1470900 -389.02584 -389.02584 0.0009900614 -0.0034831228 0.0030142509 0.0034390561 -389.02584 0 1471000 -389.02584 -389.02584 1.410214e-05 3.4938207e-05 6.9811308e-06 3.8708403e-07 -389.02584 0 1471100 -389.02584 -389.02584 2.3049925e-06 1.505691e-06 3.4239187e-06 1.9853679e-06 -389.02584 0 1471102 -389.02584 -389.02584 9.6969187e-07 9.0299465e-06 -1.0715321e-05 4.5944503e-06 -389.02584 0 Loop time of 0.600384 on 1 procs for 671 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022946039 -389.025835534 -389.025835534 Force two-norm initial, final = 0.630468 1.80576e-08 Force max component initial, final = 0.582859 1.27326e-08 Final line search alpha, max atom move = 1 1.27326e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48369 | 0.48369 | 0.48369 | 0.0 | 80.56 Neigh | 0.043932 | 0.043932 | 0.043932 | 0.0 | 7.32 Comm | 0.017572 | 0.017572 | 0.017572 | 0.0 | 2.93 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.12 Other | | 0.05434 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471102 -388.94771 -388.94771 292.64601 125.07858 135.60248 617.25698 -388.94771 0 1471200 -388.95207 -388.95207 -11.738234 -14.675344 -8.5943111 -11.945047 -388.95207 0 1471300 -388.95208 -388.95208 -0.66096508 -0.70994659 -0.51751389 -0.75543475 -388.95208 0 1471400 -388.95208 -388.95208 -0.24605793 -0.23268856 -0.27084202 -0.23464322 -388.95208 0 1471500 -388.95208 -388.95208 -0.052705185 -0.078560649 -0.018048225 -0.061506681 -388.95208 0 1471600 -388.95208 -388.95208 -0.12986161 -0.15036445 -0.10991002 -0.12931035 -388.95208 0 1471700 -388.95208 -388.95208 -0.12847441 -0.15330064 -0.11396837 -0.11815423 -388.95208 0 1471800 -388.95208 -388.95208 -0.0024765092 0.0026382968 -0.0072725399 -0.0027952846 -388.95208 0 1471900 -388.95208 -388.95208 0.0069473389 0.007453853 0.0068043184 0.0065838454 -388.95208 0 1472000 -388.95208 -388.95208 9.087339e-06 -2.1959301e-05 -8.7381277e-05 0.00013660259 -388.95208 0 1472100 -388.95208 -388.95208 -1.9832258e-07 -8.5478735e-08 -3.7683224e-07 -1.3265675e-07 -388.95208 0 1472200 -388.95208 -388.95208 -1.6697331e-07 -2.1242616e-07 -1.4497716e-07 -1.4351662e-07 -388.95208 0 1472300 -388.95208 -388.95208 4.5702491e-09 6.5447595e-09 3.9137264e-09 3.2522614e-09 -388.95208 0 1472310 -388.95208 -388.95208 -1.0103125e-08 -1.0852802e-08 -8.9320091e-09 -1.0524564e-08 -388.95208 0 Loop time of 0.899885 on 1 procs for 1208 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.947710669 -388.952084523 -388.952084523 Force two-norm initial, final = 0.794345 2.79635e-11 Force max component initial, final = 0.733461 1.29021e-11 Final line search alpha, max atom move = 1 1.29021e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7318 | 0.7318 | 0.7318 | 0.0 | 81.32 Neigh | 0.039564 | 0.039564 | 0.039564 | 0.0 | 4.40 Comm | 0.030434 | 0.030434 | 0.030434 | 0.0 | 3.38 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.03 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.15 Other | | 0.09648 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472310 -388.88923 -388.88923 247.77262 114.82025 100.0155 528.48212 -388.88923 0 1472400 -388.89244 -388.89244 -14.688758 -13.608226 -24.832684 -5.6253632 -388.89244 0 1472500 -388.89251 -388.89251 -3.1404618 -3.8910888 -2.7401645 -2.7901322 -388.89251 0 1472600 -388.89251 -388.89251 -2.3979809 -1.8787472 -2.181337 -3.1338585 -388.89251 0 1472700 -388.89251 -388.89251 -0.15729628 -0.27505025 -0.19230056 -0.0045380383 -388.89251 0 1472800 -388.89251 -388.89251 -0.19348542 -0.28136986 -0.17838325 -0.12070316 -388.89251 0 1472900 -388.89251 -388.89251 -0.0038792065 0.0085253394 -0.016304251 -0.0038587075 -388.89251 0 1473000 -388.89251 -388.89251 -0.002170427 -0.0027072766 -0.0016197713 -0.0021842331 -388.89251 0 1473100 -388.89251 -388.89251 9.371778e-07 5.7674354e-07 1.1987175e-06 1.0360724e-06 -388.89251 0 1473161 -388.89251 -388.89251 -5.5902083e-08 -7.5331199e-08 -3.6685657e-08 -5.5689393e-08 -388.89251 0 Loop time of 1.02257 on 1 procs for 851 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 = -388.889234765 -388.892513926 -388.892513926 Force two-norm initial, final = 0.677046 1.26258e-10 Force max component initial, final = 0.628282 8.95913e-11 Final line search alpha, max atom move = 1 8.95913e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86163 | 0.86163 | 0.86163 | 0.0 | 84.26 Neigh | 0.038351 | 0.038351 | 0.038351 | 0.0 | 3.75 Comm | 0.020382 | 0.020382 | 0.020382 | 0.0 | 1.99 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.08 Other | | 0.1012 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 96 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473161 -388.84598 -388.84598 194.52553 105.42519 60.215885 417.93553 -388.84598 0 1473200 -388.84792 -388.84792 4.3464269 3.3713152 5.6669815 4.000984 -388.84792 0 1473300 -388.84806 -388.84806 -1.608116 -1.4764959 -0.97479706 -2.373055 -388.84806 0 1473400 -388.84806 -388.84806 -3.2398193 -3.8027411 -6.616051 0.6993341 -388.84806 0 1473500 -388.84806 -388.84806 -0.59590608 -0.72662854 0.010507495 -1.0715972 -388.84806 0 1473600 -388.84807 -388.84807 -0.002899112 -0.021455963 0.0072255845 0.0055330428 -388.84807 0 1473700 -388.84807 -388.84807 0.00076109544 0.0010265127 0.00091475655 0.00034201711 -388.84807 0 1473724 -388.84807 -388.84807 2.3427453e-05 -0.00069898678 0.00037048325 0.00039878589 -388.84807 0 Loop time of 0.668613 on 1 procs for 563 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 = -388.845978089 -388.848065092 -388.848065092 Force two-norm initial, final = 0.535167 1.64529e-06 Force max component initial, final = 0.497077 8.31578e-07 Final line search alpha, max atom move = 1 8.31578e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53943 | 0.53943 | 0.53943 | 0.0 | 80.68 Neigh | 0.045074 | 0.045074 | 0.045074 | 0.0 | 6.74 Comm | 0.028054 | 0.028054 | 0.028054 | 0.0 | 4.20 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.0553 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473724 -388.81656 -388.81656 150.08235 113.75453 24.399296 312.09323 -388.81656 0 1473800 -388.81772 -388.81772 -5.2365216 -5.0567023 -7.0573721 -3.5954905 -388.81772 0 1473900 -388.81774 -388.81774 -1.9961515 -2.3732835 -3.0046396 -0.61053136 -388.81774 0 1474000 -388.81774 -388.81774 -1.697185 -0.040053167 -3.197792 -1.8537099 -388.81774 0 1474100 -388.81775 -388.81775 -2.2344504 -3.0364146 -2.9619996 -0.7049371 -388.81775 0 1474200 -388.81775 -388.81775 0.021951819 -0.013168901 0.056594463 0.022429895 -388.81775 0 1474300 -388.81775 -388.81775 0.015834279 0.0081561023 0.023449288 0.015897447 -388.81775 0 1474345 -388.81775 -388.81775 -0.044543562 -0.062557309 -0.024159315 -0.046914063 -388.81775 0 Loop time of 0.751554 on 1 procs for 621 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.816561351 -388.817747973 -388.817747973 Force two-norm initial, final = 0.408131 9.7955e-05 Force max component initial, final = 0.371322 7.4442e-05 Final line search alpha, max atom move = 1 7.4442e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62607 | 0.62607 | 0.62607 | 0.0 | 83.30 Neigh | 0.046268 | 0.046268 | 0.046268 | 0.0 | 6.16 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 2.18 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.09 Other | | 0.06204 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 87 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474345 -388.80035 -388.80035 105.63883 99.200558 3.1083296 214.60761 -388.80035 0 1474400 -388.80086 -388.80086 -14.61769 -14.402162 -9.747102 -19.703807 -388.80086 0 1474500 -388.80089 -388.80089 0.86737927 1.2627713 0.70880136 0.63056514 -388.80089 0 1474600 -388.80089 -388.80089 0.38750358 0.34169511 0.6294167 0.19139894 -388.80089 0 1474700 -388.80089 -388.80089 0.32550258 1.6267379 -0.29161508 -0.35861505 -388.80089 0 1474800 -388.80089 -388.80089 0.0050213795 0.024264797 -0.0016362938 -0.0075643645 -388.80089 0 1474900 -388.80089 -388.80089 1.2787887e-05 -7.8026716e-06 2.3407633e-05 2.27587e-05 -388.80089 0 1475000 -388.80089 -388.80089 -1.8133187e-05 -2.6953095e-05 -1.4400783e-05 -1.3045682e-05 -388.80089 0 1475100 -388.80089 -388.80089 2.4964541e-08 9.6575312e-08 4.5857144e-08 -6.7538832e-08 -388.80089 0 1475180 -388.80089 -388.80089 1.5235874e-09 -5.202094e-09 2.5075833e-09 7.2652728e-09 -388.80089 0 Loop time of 0.916742 on 1 procs for 835 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 = -388.800349021 -388.800888885 -388.800888885 Force two-norm initial, final = 0.287682 1.61447e-11 Force max component initial, final = 0.255408 8.64625e-12 Final line search alpha, max atom move = 1 8.64625e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74695 | 0.74695 | 0.74695 | 0.0 | 81.48 Neigh | 0.040837 | 0.040837 | 0.040837 | 0.0 | 4.45 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 3.91 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.09 Other | | 0.0921 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14592 Ave neighs/atom = 125.793 Neighbor list builds = 43 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475180 -388.79715 -388.79715 52.363327 46.319376 -2.5301268 113.30073 -388.79715 0 1475200 -388.79724 -388.79724 9.479412 37.66919 -33.048403 23.817449 -388.79724 0 1475300 -388.79726 -388.79726 -0.15455486 0.011219428 -1.2085349 0.73365087 -388.79726 0 1475400 -388.79726 -388.79726 -0.10492599 0.12148665 0.23319115 -0.66945578 -388.79726 0 1475500 -388.79726 -388.79726 -0.33063656 -0.77998944 -0.033774585 -0.17814565 -388.79726 0 1475600 -388.79726 -388.79726 0.014108005 0.030372338 -0.0030682181 0.015019896 -388.79726 0 1475700 -388.79726 -388.79726 2.8126184e-05 -0.0062048259 0.0066000475 -0.00031084305 -388.79726 0 1475800 -388.79726 -388.79726 -5.1856335e-05 -5.7353187e-05 -4.7801333e-05 -5.0414483e-05 -388.79726 0 1475900 -388.79726 -388.79726 -5.1761246e-07 1.8173697e-06 -2.6487627e-06 -7.2144441e-07 -388.79726 0 1476000 -388.79726 -388.79726 3.7981123e-09 -6.2283985e-09 3.6781606e-08 -1.9158871e-08 -388.79726 0 1476100 -388.79726 -388.79726 7.3072853e-09 6.6417402e-09 6.0771164e-09 9.2029992e-09 -388.79726 0 1476178 -388.79726 -388.79726 -4.9814826e-10 -7.8373657e-10 -9.6299464e-10 2.5228643e-10 -388.79726 0 Loop time of 1.37378 on 1 procs for 998 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.797154853 -388.797263548 -388.797263548 Force two-norm initial, final = 0.147122 1.65828e-12 Force max component initial, final = 0.134869 1.14652e-12 Final line search alpha, max atom move = 1 1.14652e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1559 | 1.1559 | 1.1559 | 0.0 | 84.14 Neigh | 0.0090334 | 0.0090334 | 0.0090334 | 0.0 | 0.66 Comm | 0.065269 | 0.065269 | 0.065269 | 0.0 | 4.75 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.08 Other | | 0.1423 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14594 ave 14594 max 14594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14594 Ave neighs/atom = 125.81 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476178 -388.80639 -388.80639 -36.475332 -78.460102 -9.9400939 -21.0258 -388.80639 0 1476200 -388.80647 -388.80647 -0.61539149 2.6034449 2.2628073 -6.7124267 -388.80647 0 1476300 -388.80648 -388.80648 -0.021805992 -0.023074531 -0.020927948 -0.021415498 -388.80648 0 1476400 -388.80648 -388.80648 -1.3133046e-05 -0.00023602547 -2.1096257e-06 0.00019873596 -388.80648 0 1476500 -388.80648 -388.80648 3.0109309e-05 -0.0001261899 -0.00027304291 0.00048956074 -388.80648 0 1476600 -388.80648 -388.80648 -2.4073669e-07 2.4463136e-06 -1.902617e-06 -1.2659067e-06 -388.80648 0 1476663 -388.80648 -388.80648 3.3231702e-11 -1.8469454e-09 -2.6977849e-10 2.216419e-09 -388.80648 0 Loop time of 0.342199 on 1 procs for 485 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.806389719 -388.806475126 -388.806475126 Force two-norm initial, final = 0.102854 6.59317e-12 Force max component initial, final = 0.0934055 2.63841e-12 Final line search alpha, max atom move = 1 2.63841e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29089 | 0.29089 | 0.29089 | 0.0 | 85.01 Neigh | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.24 Comm | 0.011256 | 0.011256 | 0.011256 | 0.0 | 3.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.15 Other | | 0.03863 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14602 Ave neighs/atom = 125.879 Neighbor list builds = 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 : 1476663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476663 -388.82759 -388.82759 -80.695665 -93.616369 -24.063323 -124.4073 -388.82759 0 1476700 -388.828 -388.828 8.4590505 3.7302659 14.843089 6.8037962 -388.828 0 1476800 -388.82801 -388.82801 1.6124069 2.0697054 -0.11750114 2.8850165 -388.82801 0 1476900 -388.82801 -388.82801 1.372403 0.38178408 0.81132539 2.9240994 -388.82801 0 1477000 -388.82801 -388.82801 0.76252586 0.87334482 1.1749794 0.23925336 -388.82801 0 1477100 -388.82801 -388.82801 -0.16317114 -0.28881597 -0.19777423 -0.0029232142 -388.82801 0 1477200 -388.82801 -388.82801 7.2231902e-06 -6.596634e-05 0.00016787839 -8.0242477e-05 -388.82801 0 1477277 -388.82801 -388.82801 2.6766368e-06 -2.8579541e-05 6.1252722e-05 -2.4643271e-05 -388.82801 0 Loop time of 0.630223 on 1 procs for 614 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 = -388.827592255 -388.828009893 -388.828009893 Force two-norm initial, final = 0.198718 8.68844e-08 Force max component initial, final = 0.148095 7.28996e-08 Final line search alpha, max atom move = 1 7.28996e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51414 | 0.51414 | 0.51414 | 0.0 | 81.58 Neigh | 0.0084767 | 0.0084767 | 0.0084767 | 0.0 | 1.35 Comm | 0.030046 | 0.030046 | 0.030046 | 0.0 | 4.77 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.12 Other | | 0.0767 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14610 ave 14610 max 14610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14610 Ave neighs/atom = 125.948 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 : 1477277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477277 -388.86091 -388.86091 -115.68032 -102.66564 -44.851844 -199.52349 -388.86091 0 1477300 -388.86177 -388.86177 42.511801 22.862158 83.433116 21.240127 -388.86177 0 1477400 -388.86184 -388.86184 -0.68973018 -0.99436412 -0.22112317 -0.85370324 -388.86184 0 1477500 -388.86184 -388.86184 -0.57201907 -0.91618031 -0.40678216 -0.39309475 -388.86184 0 1477600 -388.86184 -388.86184 -0.54556714 -0.80185398 -0.33022635 -0.50462108 -388.86184 0 1477700 -388.86184 -388.86184 -0.004017121 -0.0050596432 -0.00062349526 -0.0063682246 -388.86184 0 1477800 -388.86184 -388.86184 0.00030688768 0.00044927104 0.00016225306 0.00030913894 -388.86184 0 1477900 -388.86184 -388.86184 -3.3634301e-07 1.9552113e-06 -2.1762733e-06 -7.8796703e-07 -388.86184 0 1478000 -388.86184 -388.86184 6.6790259e-08 8.6935095e-08 7.4466563e-08 3.8969119e-08 -388.86184 0 1478100 -388.86184 -388.86184 -3.3615151e-10 -3.6443463e-09 -2.2559904e-09 4.8918821e-09 -388.86184 0 1478149 -388.86184 -388.86184 5.3953482e-10 1.5157716e-09 4.8454776e-10 -3.8171489e-10 -388.86184 0 Loop time of 0.728152 on 1 procs for 872 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860910809 -388.861840428 -388.861840428 Force two-norm initial, final = 0.288884 3.31398e-12 Force max component initial, final = 0.237478 1.80391e-12 Final line search alpha, max atom move = 1 1.80391e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5945 | 0.5945 | 0.5945 | 0.0 | 81.64 Neigh | 0.047465 | 0.047465 | 0.047465 | 0.0 | 6.52 Comm | 0.020259 | 0.020259 | 0.020259 | 0.0 | 2.78 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.11 Other | | 0.06494 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478149 -388.90659 -388.90659 -156.25611 -118.58808 -67.985292 -282.19495 -388.90659 0 1478200 -388.90823 -388.90823 21.987056 11.931564 63.765545 -9.7359419 -388.90823 0 1478300 -388.90826 -388.90826 1.7840099 -0.56577876 4.0066309 1.9111776 -388.90826 0 1478400 -388.90826 -388.90826 1.7140497 0.97025769 -0.25654532 4.4284367 -388.90826 0 1478500 -388.90826 -388.90826 0.62791657 0.46492688 0.21755643 1.2012664 -388.90826 0 1478600 -388.90826 -388.90826 -0.28879453 -0.29472741 -0.17998294 -0.39167322 -388.90826 0 1478700 -388.90826 -388.90826 -0.36054874 -0.059467069 -0.44111561 -0.58106354 -388.90826 0 1478800 -388.90826 -388.90826 -0.22512347 0.011146452 -0.50409098 -0.18242589 -388.90826 0 1478900 -388.90826 -388.90826 -0.18169406 -0.23606414 0.23854021 -0.54755826 -388.90826 0 1479000 -388.90826 -388.90826 -0.040437294 -0.029981189 -0.04948772 -0.041842973 -388.90826 0 1479100 -388.90826 -388.90826 -0.0059587145 -0.0066384212 -0.0093531858 -0.0018845366 -388.90826 0 1479200 -388.90826 -388.90826 -0.0012845352 -0.0020441432 -0.0017146843 -9.4778148e-05 -388.90826 0 1479300 -388.90826 -388.90826 8.0603874e-06 7.9287121e-06 9.0884028e-06 7.1640474e-06 -388.90826 0 1479400 -388.90826 -388.90826 2.7014398e-08 1.4207559e-08 3.7908858e-08 2.8926778e-08 -388.90826 0 1479500 -388.90826 -388.90826 -6.9801851e-11 4.2341764e-10 -4.9356849e-10 -1.392547e-10 -388.90826 0 1479561 -388.90826 -388.90826 -1.9909332e-09 -2.2509941e-09 -1.1151575e-09 -2.606648e-09 -388.90826 0 Loop time of 1.57864 on 1 procs for 1412 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 = -388.906591265 -388.908263698 -388.908263698 Force two-norm initial, final = 0.394364 4.38111e-12 Force max component initial, final = 0.335802 3.10173e-12 Final line search alpha, max atom move = 1 3.10173e-12 Iterations, force evaluations = 1412 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3377 | 1.3377 | 1.3377 | 0.0 | 84.74 Neigh | 0.037732 | 0.037732 | 0.037732 | 0.0 | 2.39 Comm | 0.033675 | 0.033675 | 0.033675 | 0.0 | 2.13 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.09 Other | | 0.1677 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479561 -388.96453 -388.96453 -197.79683 -136.69738 -90.379769 -366.31335 -388.96453 0 1479600 -388.96692 -388.96692 -13.187798 -7.2003304 -4.4973379 -27.865726 -388.96692 0 1479700 -388.96705 -388.96705 2.3678411 3.348493 6.7913238 -3.0362934 -388.96705 0 1479800 -388.96705 -388.96705 -0.96915934 -0.29350111 -2.3596171 -0.25435981 -388.96705 0 1479900 -388.96705 -388.96705 -1.0734191 -0.72589851 -0.31165509 -2.1827038 -388.96705 0 1480000 -388.96705 -388.96705 -0.17454646 -0.07456176 -0.23609757 -0.21298005 -388.96705 0 1480100 -388.96705 -388.96705 0.041001748 0.19341949 -0.19989008 0.12947584 -388.96705 0 1480200 -388.96705 -388.96705 -0.0014630375 0.0056341688 0.0023619799 -0.012385261 -388.96705 0 1480300 -388.96705 -388.96705 -0.018034604 -0.012660118 -0.0074321374 -0.034011557 -388.96705 0 1480344 -388.96705 -388.96705 0.00014965654 -0.000124145 -2.5127539e-05 0.00059824217 -388.96705 0 Loop time of 0.930076 on 1 procs for 783 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964529368 -388.967054031 -388.967054031 Force two-norm initial, final = 0.502774 7.67199e-07 Force max component initial, final = 0.435771 7.11657e-07 Final line search alpha, max atom move = 1 7.11657e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70744 | 0.70744 | 0.70744 | 0.0 | 76.06 Neigh | 0.088336 | 0.088336 | 0.088336 | 0.0 | 9.50 Comm | 0.020465 | 0.020465 | 0.020465 | 0.0 | 2.20 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.08 Other | | 0.1129 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480344 -389.03283 -389.03283 -253.57522 -170.52401 -110.4512 -479.75046 -389.03283 0 1480400 -389.03644 -389.03644 2.8452165 6.2809927 12.599873 -10.345216 -389.03644 0 1480500 -389.03652 -389.03652 2.9827794 6.298078 4.7322706 -2.0820105 -389.03652 0 1480600 -389.03653 -389.03653 3.949128 -0.40570373 2.1468277 10.10626 -389.03653 0 1480700 -389.03654 -389.03654 1.4474173 1.9152938 0.95421771 1.4727404 -389.03654 0 1480800 -389.03655 -389.03655 0.36131446 0.25019041 0.60694327 0.2268097 -389.03655 0 1480900 -389.03655 -389.03655 0.91906438 0.32370129 2.1704043 0.26308759 -389.03655 0 1481000 -389.03655 -389.03655 0.12682838 0.0046026905 0.24670315 0.12917929 -389.03655 0 1481100 -389.03655 -389.03655 -0.012481788 -0.012118031 -0.011590689 -0.013736644 -389.03655 0 1481157 -389.03655 -389.03655 0.00030726188 0.0013305462 0.00054563749 -0.00095439804 -389.03655 0 Loop time of 0.939844 on 1 procs for 813 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032833394 -389.036551047 -389.036551047 Force two-norm initial, final = 0.646861 2.08726e-06 Force max component initial, final = 0.570514 1.58166e-06 Final line search alpha, max atom move = 1 1.58166e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68442 | 0.68442 | 0.68442 | 0.0 | 72.82 Neigh | 0.13215 | 0.13215 | 0.13215 | 0.0 | 14.06 Comm | 0.045995 | 0.045995 | 0.045995 | 0.0 | 4.89 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.08 Other | | 0.07636 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 153 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481157 -389.1099 -389.1099 -275.3367 -166.74607 -98.928696 -560.33532 -389.1099 0 1481200 -389.11414 -389.11414 19.823629 39.399828 4.372216 15.698845 -389.11414 0 1481300 -389.11439 -389.11439 7.5686785 8.7021517 4.7099512 9.2939326 -389.11439 0 1481400 -389.11439 -389.11439 0.30104024 0.25326153 0.43183694 0.21802225 -389.11439 0 1481500 -389.11439 -389.11439 0.061331263 0.036240269 0.10631669 0.041436827 -389.11439 0 1481600 -389.11439 -389.11439 0.0025769787 0.012768016 0.036905591 -0.041942671 -389.11439 0 1481700 -389.11439 -389.11439 -2.4499819e-06 3.0388366e-05 8.3131041e-06 -4.6051416e-05 -389.11439 0 1481800 -389.11439 -389.11439 -1.0471378e-05 -5.5254915e-06 -1.0063253e-05 -1.5825391e-05 -389.11439 0 1481900 -389.11439 -389.11439 -1.2320274e-07 -1.4081724e-07 -1.2783955e-07 -1.0095143e-07 -389.11439 0 1481989 -389.11439 -389.11439 3.4257871e-09 1.6580821e-09 3.0004819e-09 5.6187973e-09 -389.11439 0 Loop time of 0.933159 on 1 procs for 832 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109896236 -389.114387349 -389.114387349 Force two-norm initial, final = 0.733531 9.61018e-12 Force max component initial, final = 0.666042 6.6793e-12 Final line search alpha, max atom move = 1 6.6793e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78543 | 0.78543 | 0.78543 | 0.0 | 84.17 Neigh | 0.033627 | 0.033627 | 0.033627 | 0.0 | 3.60 Comm | 0.048781 | 0.048781 | 0.048781 | 0.0 | 5.23 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.06429 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481989 -389.18999 -389.18999 -262.61444 -133.21015 -66.632929 -588.00026 -389.18999 0 1482000 -389.19362 -389.19362 -158.35194 -235.22401 -264.2786 24.44679 -389.19362 0 1482100 -389.19467 -389.19467 1.1126023 4.6359157 -1.3629441 0.064835375 -389.19467 0 1482200 -389.19468 -389.19468 2.184825 1.7146805 3.5768465 1.2629479 -389.19468 0 1482300 -389.19468 -389.19468 0.39872825 0.31134938 0.21589608 0.66893928 -389.19468 0 1482400 -389.19468 -389.19468 0.0379937 -0.11746148 0.22571061 0.0057319651 -389.19468 0 1482500 -389.19468 -389.19468 6.1692736e-05 -1.4196728e-05 0.00017452489 2.4750042e-05 -389.19468 0 1482600 -389.19468 -389.19468 1.1122028e-06 1.05501e-05 1.197634e-06 -8.4111259e-06 -389.19468 0 1482649 -389.19468 -389.19468 -1.3549081e-06 -1.5540839e-06 -1.1213255e-06 -1.389315e-06 -389.19468 0 Loop time of 0.999528 on 1 procs for 660 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.189985856 -389.194676344 -389.194676344 Force two-norm initial, final = 0.750005 3.2359e-09 Force max component initial, final = 0.698595 1.84546e-09 Final line search alpha, max atom move = 1 1.84546e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76744 | 0.76744 | 0.76744 | 0.0 | 76.78 Neigh | 0.089273 | 0.089273 | 0.089273 | 0.0 | 8.93 Comm | 0.017818 | 0.017818 | 0.017818 | 0.0 | 1.78 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.08 Other | | 0.1241 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 93 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482649 -389.26616 -389.26616 -248.67825 -110.56509 -44.057179 -591.41248 -389.26616 0 1482700 -389.2704 -389.2704 -22.527777 -41.540435 -29.805173 3.7622788 -389.2704 0 1482800 -389.2707 -389.2707 -2.4869906 -3.3029622 1.7603289 -5.9183385 -389.2707 0 1482900 -389.2707 -389.2707 1.2371088 0.35149061 1.5324926 1.8273431 -389.2707 0 1483000 -389.27071 -389.27071 0.75181673 0.75794673 0.76274004 0.7347634 -389.27071 0 1483100 -389.27071 -389.27071 -0.006763584 -0.0082993497 -0.0028189784 -0.0091724239 -389.27071 0 1483200 -389.27071 -389.27071 1.357392e-05 0.00019780145 -3.2372846e-05 -0.00012470685 -389.27071 0 1483221 -389.27071 -389.27071 -6.7652214e-06 -1.0736574e-05 5.7219463e-06 -1.5281036e-05 -389.27071 0 Loop time of 0.783677 on 1 procs for 572 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 = -389.26616255 -389.270705829 -389.270705829 Force two-norm initial, final = 0.744315 5.66503e-08 Force max component initial, final = 0.702337 1.81515e-08 Final line search alpha, max atom move = 1 1.81515e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60573 | 0.60573 | 0.60573 | 0.0 | 77.29 Neigh | 0.10436 | 0.10436 | 0.10436 | 0.0 | 13.32 Comm | 0.014822 | 0.014822 | 0.014822 | 0.0 | 1.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.07 Other | | 0.05808 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483221 -389.33102 -389.33102 -226.66745 -113.06333 -31.189477 -535.74954 -389.33102 0 1483300 -389.33478 -389.33478 -3.5685299 -15.014363 2.1600736 2.1486994 -389.33478 0 1483400 -389.33481 -389.33481 1.8368772 1.1714024 2.0277258 2.3115035 -389.33481 0 1483500 -389.33482 -389.33482 1.1266799 -0.15822531 1.4172374 2.1210277 -389.33482 0 1483600 -389.33482 -389.33482 0.034441316 -0.0088265001 0.13924819 -0.027097745 -389.33482 0 1483700 -389.33482 -389.33482 0.16832914 0.2060459 0.22986873 0.069072798 -389.33482 0 1483800 -389.33482 -389.33482 0.019123432 0.018455869 0.017792226 0.0211222 -389.33482 0 1483900 -389.33482 -389.33482 0.0010499633 0.00025737258 0.00040711894 0.0024853985 -389.33482 0 1484000 -389.33482 -389.33482 -8.1832556e-07 -5.5202324e-07 -1.1064362e-06 -7.9651728e-07 -389.33482 0 1484100 -389.33482 -389.33482 -3.9299489e-08 -3.8663858e-08 -4.1077985e-08 -3.8156625e-08 -389.33482 0 1484200 -389.33482 -389.33482 -4.7723265e-09 -3.784996e-09 -5.8879213e-09 -4.6440622e-09 -389.33482 0 1484224 -389.33482 -389.33482 -1.9550484e-09 1.1678996e-09 -5.7361075e-09 -1.2969372e-09 -389.33482 0 Loop time of 1.05045 on 1 procs for 1003 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331024559 -389.334819337 -389.334819337 Force two-norm initial, final = 0.676691 9.43615e-12 Force max component initial, final = 0.635973 6.80585e-12 Final line search alpha, max atom move = 1 6.80585e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83745 | 0.83745 | 0.83745 | 0.0 | 79.72 Neigh | 0.020172 | 0.020172 | 0.020172 | 0.0 | 1.92 Comm | 0.039743 | 0.039743 | 0.039743 | 0.0 | 3.78 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.10 Other | | 0.1518 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484224 -389.37583 -389.37583 -191.37861 -114.6227 -12.526199 -446.98694 -389.37583 0 1484300 -389.37793 -389.37793 -8.6106101 -8.4319864 0.25439369 -17.654238 -389.37793 0 1484400 -389.37797 -389.37797 -5.3501052 0.25190593 -6.3921928 -9.9100286 -389.37797 0 1484500 -389.37799 -389.37799 -5.7449163 -13.448362 -4.2710241 0.48463725 -389.37799 0 1484600 -389.37803 -389.37803 -1.9607981 -2.5745271 -1.1852042 -2.1226629 -389.37803 0 1484700 -389.37804 -389.37804 -0.29226432 -0.38982767 -0.26642006 -0.22054522 -389.37804 0 1484800 -389.37804 -389.37804 -0.00046548074 0.00078763386 -0.0023570151 0.00017293909 -389.37804 0 1484870 -389.37804 -389.37804 -0.00069610609 -0.00114131 0.00097801196 -0.0019250202 -389.37804 0 Loop time of 0.664642 on 1 procs for 646 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375831324 -389.378035131 -389.378035131 Force two-norm initial, final = 0.565832 3.25643e-06 Force max component initial, final = 0.53041 2.28476e-06 Final line search alpha, max atom move = 1 2.28476e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4881 | 0.4881 | 0.4881 | 0.0 | 73.44 Neigh | 0.10567 | 0.10567 | 0.10567 | 0.0 | 15.90 Comm | 0.020359 | 0.020359 | 0.020359 | 0.0 | 3.06 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.10 Other | | 0.04973 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 217 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484870 -389.38606 -389.38606 -19.772817 -8.2537097 31.032799 -82.097541 -389.38606 0 1484900 -389.38609 -389.38609 -3.110416 -1.1083708 -4.3919905 -3.8308867 -389.38609 0 1485000 -389.3861 -389.3861 -1.8648973 -3.249413 -0.60355051 -1.7417285 -389.3861 0 1485100 -389.3861 -389.3861 -0.76593752 -0.170527 -1.2304925 -0.89679309 -389.3861 0 1485200 -389.3861 -389.3861 -0.18279304 -0.50571253 0.21466399 -0.25733057 -389.3861 0 1485300 -389.3861 -389.3861 0.02129487 0.011060604 -0.0027174296 0.055541436 -389.3861 0 1485400 -389.3861 -389.3861 0.0032524713 0.0047085562 0.0057777324 -0.00072887466 -389.3861 0 1485445 -389.3861 -389.3861 0.0058155308 0.0072129861 0.010219834 1.3772783e-05 -389.3861 0 Loop time of 0.781905 on 1 procs for 575 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386061615 -389.386100052 -389.386100052 Force two-norm initial, final = 0.105027 1.49877e-05 Force max component initial, final = 0.0973933 1.21228e-05 Final line search alpha, max atom move = 1 1.21228e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69724 | 0.69724 | 0.69724 | 0.0 | 89.17 Neigh | 0.0026543 | 0.0026543 | 0.0026543 | 0.0 | 0.34 Comm | 0.013092 | 0.013092 | 0.013092 | 0.0 | 1.67 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.08 Other | | 0.06819 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485445 -389.3534 -389.3534 158.04585 107.12754 65.76053 301.24947 -389.3534 0 1485500 -389.35486 -389.35486 -2.8697286 -6.8252504 0.60967286 -2.3936082 -389.35486 0 1485600 -389.35488 -389.35488 -1.7515348 -2.7417944 -2.1672635 -0.34554655 -389.35488 0 1485700 -389.35488 -389.35488 -1.0555575 -0.33503756 0.21746215 -3.0490972 -389.35488 0 1485800 -389.35488 -389.35488 0.027793876 -0.12208588 0.024699706 0.1807678 -389.35488 0 1485871 -389.35488 -389.35488 -0.00013747794 0.00062169973 0.0072695819 -0.0083037155 -389.35488 0 Loop time of 0.359987 on 1 procs for 426 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353398338 -389.354882924 -389.354882924 Force two-norm initial, final = 0.412236 1.67504e-05 Force max component initial, final = 0.357365 9.85003e-06 Final line search alpha, max atom move = 1 9.85003e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27509 | 0.27509 | 0.27509 | 0.0 | 76.42 Neigh | 0.040325 | 0.040325 | 0.040325 | 0.0 | 11.20 Comm | 0.010984 | 0.010984 | 0.010984 | 0.0 | 3.05 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.12 Other | | 0.03311 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485871 -389.28867 -389.28867 240.40171 139.15504 72.353921 509.69617 -389.28867 0 1485900 -389.29232 -389.29232 -6.3205778 -12.752417 -1.4660265 -4.7432896 -389.29232 0 1486000 -389.29247 -389.29247 -4.0569562 -6.0930142 -5.5550239 -0.52283046 -389.29247 0 1486100 -389.29247 -389.29247 -0.48981487 -0.38079734 -0.21823484 -0.87041244 -389.29247 0 1486200 -389.29247 -389.29247 -0.55327583 -0.74922525 -0.62252956 -0.28807268 -389.29247 0 1486300 -389.29247 -389.29247 -0.051752649 -0.36713917 0.073051359 0.13882986 -389.29247 0 1486400 -389.29247 -389.29247 -0.00031651757 0.00021502837 -0.0018353776 0.00067079649 -389.29247 0 1486500 -389.29247 -389.29247 -4.0645577e-05 -3.6275041e-05 -3.9690467e-05 -4.5971224e-05 -389.29247 0 1486600 -389.29247 -389.29247 1.1366827e-07 8.773656e-08 2.893947e-08 2.2432879e-07 -389.29247 0 1486672 -389.29247 -389.29247 2.1526188e-09 3.527472e-09 1.9499102e-09 9.8047411e-10 -389.29247 0 Loop time of 0.672788 on 1 procs for 801 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288667445 -389.292469706 -389.292469706 Force two-norm initial, final = 0.67345 1.14192e-11 Force max component initial, final = 0.604761 4.18702e-12 Final line search alpha, max atom move = 1 4.18702e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55978 | 0.55978 | 0.55978 | 0.0 | 83.20 Neigh | 0.018798 | 0.018798 | 0.018798 | 0.0 | 2.79 Comm | 0.034311 | 0.034311 | 0.034311 | 0.0 | 5.10 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.05896 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486672 -389.20307 -389.20307 268.80211 123.83885 75.888135 606.67933 -389.20307 0 1486700 -389.20783 -389.20783 11.926838 18.693523 8.0843963 9.0025937 -389.20783 0 1486800 -389.20808 -389.20808 -2.8011774 -5.5813161 1.1167916 -3.9390077 -389.20808 0 1486900 -389.20809 -389.20809 -4.1358247 -9.0351882 -4.2098546 0.83756884 -389.20809 0 1487000 -389.2081 -389.2081 -1.9777233 0.27939721 -4.8461614 -1.3664057 -389.2081 0 1487100 -389.20811 -389.20811 -0.079079119 -0.32387221 0.23250507 -0.14587021 -389.20811 0 1487200 -389.20811 -389.20811 -0.13350619 -0.1745241 -0.15164051 -0.074353965 -389.20811 0 1487300 -389.20811 -389.20811 -0.00027689319 -0.0012758455 0.0016724189 -0.0012272529 -389.20811 0 1487400 -389.20811 -389.20811 -2.7041455e-07 5.7324455e-06 1.0737381e-05 -1.728107e-05 -389.20811 0 1487500 -389.20811 -389.20811 7.402311e-09 -6.715597e-08 2.859665e-08 6.0766253e-08 -389.20811 0 1487600 -389.20811 -389.20811 3.642723e-09 3.2507756e-09 4.3584094e-09 3.3189841e-09 -389.20811 0 1487615 -389.20811 -389.20811 -4.0824327e-09 -4.6407914e-09 -1.323229e-09 -6.2832777e-09 -389.20811 0 Loop time of 1.27714 on 1 procs for 943 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.203074626 -389.208109096 -389.208109096 Force two-norm initial, final = 0.785898 1.08663e-11 Force max component initial, final = 0.720044 7.45635e-12 Final line search alpha, max atom move = 1 7.45635e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99152 | 0.99152 | 0.99152 | 0.0 | 77.64 Neigh | 0.050546 | 0.050546 | 0.050546 | 0.0 | 3.96 Comm | 0.059685 | 0.059685 | 0.059685 | 0.0 | 4.67 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.08 Other | | 0.1742 | | | 13.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 99 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487615 -389.10539 -389.10539 302.463 119.5549 96.363661 691.47044 -389.10539 0 1487700 -389.11151 -389.11151 -22.810192 -19.348915 -19.323833 -29.757827 -389.11151 0 1487800 -389.11153 -389.11153 1.248572 -0.80285565 2.2865477 2.2620239 -389.11153 0 1487900 -389.11153 -389.11153 0.7937341 1.3113464 0.15049645 0.91935946 -389.11153 0 1488000 -389.11153 -389.11153 0.0016775462 0.024766201 0.011823497 -0.031557059 -389.11153 0 1488100 -389.11153 -389.11153 0.0015237239 0.0033617458 -0.0037955814 0.0050050074 -389.11153 0 1488200 -389.11153 -389.11153 2.8264311e-05 -0.0003210443 2.3049879e-05 0.00038278736 -389.11153 0 1488300 -389.11153 -389.11153 2.440572e-06 1.492754e-06 2.9697385e-06 2.8592236e-06 -389.11153 0 1488400 -389.11153 -389.11153 -6.8338175e-09 -3.285737e-08 3.0065858e-08 -1.7709941e-08 -389.11153 0 1488500 -389.11153 -389.11153 -4.5212389e-09 -6.4410657e-09 1.4999642e-09 -8.6226151e-09 -389.11153 0 1488526 -389.11153 -389.11153 5.1855871e-09 -4.7984527e-09 6.3134729e-09 1.4041741e-08 -389.11153 0 Loop time of 0.977774 on 1 procs for 911 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.105391445 -389.111528986 -389.111528986 Force two-norm initial, final = 0.887298 1.96907e-11 Force max component initial, final = 0.820965 1.66689e-11 Final line search alpha, max atom move = 1 1.66689e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82177 | 0.82177 | 0.82177 | 0.0 | 84.05 Neigh | 0.026325 | 0.026325 | 0.026325 | 0.0 | 2.69 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 2.58 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.12 Other | | 0.1031 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488526 -389.0054 -389.0054 349.62945 169.99656 120.57814 758.31366 -389.0054 0 1488600 -389.01236 -389.01236 15.1292 16.205088 20.05637 9.1261411 -389.01236 0 1488700 -389.01244 -389.01244 1.5580817 0.85323636 1.3464479 2.4745609 -389.01244 0 1488800 -389.01244 -389.01244 0.58698686 1.1307131 0.26360056 0.36664695 -389.01244 0 1488900 -389.01244 -389.01244 0.7277011 0.2518969 1.034498 0.8967084 -389.01244 0 1489000 -389.01244 -389.01244 0.30206979 0.16881958 0.53993944 0.19745035 -389.01244 0 1489100 -389.01244 -389.01244 0.20754065 -0.071255356 0.33045657 0.36342075 -389.01244 0 1489200 -389.01244 -389.01244 0.10284722 -0.032561 0.27205546 0.069047213 -389.01244 0 1489300 -389.01244 -389.01244 0.0036191525 0.00075090472 0.003741078 0.0063654747 -389.01244 0 1489400 -389.01244 -389.01244 -2.9946148e-06 0.00021533167 -5.6271966e-05 -0.00016804355 -389.01244 0 1489500 -389.01244 -389.01244 -1.7082864e-08 4.1668189e-08 -2.2861823e-08 -7.0054957e-08 -389.01244 0 1489600 -389.01244 -389.01244 -2.8773587e-09 -9.633385e-09 8.4599032e-09 -7.4585942e-09 -389.01244 0 1489607 -389.01244 -389.01244 -2.0778614e-09 -1.3792784e-09 -1.9645027e-10 -4.6578554e-09 -389.01244 0 Loop time of 1.06222 on 1 procs for 1081 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005401039 -389.012444684 -389.012444684 Force two-norm initial, final = 0.97844 8.876e-12 Force max component initial, final = 0.900711 5.53187e-12 Final line search alpha, max atom move = 1 5.53187e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84942 | 0.84942 | 0.84942 | 0.0 | 79.97 Neigh | 0.074849 | 0.074849 | 0.074849 | 0.0 | 7.05 Comm | 0.02862 | 0.02862 | 0.02862 | 0.0 | 2.69 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.12 Other | | 0.1078 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489607 -388.91192 -388.91192 370.28117 210.76166 132.4982 767.58364 -388.91192 0 1489700 -388.91902 -388.91902 -2.9455002 -12.664783 4.7244056 -0.89612267 -388.91902 0 1489800 -388.91904 -388.91904 3.1824459 3.3068535 3.7676292 2.4728551 -388.91904 0 1489900 -388.91904 -388.91904 0.0056311374 0.095236923 -0.068406532 -0.0099369793 -388.91904 0 1490000 -388.91904 -388.91904 1.7857499e-05 -6.0466316e-05 -9.4732295e-05 0.00020877111 -388.91904 0 1490100 -388.91904 -388.91904 1.8204435e-10 4.2129303e-08 -5.990935e-08 1.832618e-08 -388.91904 0 1490200 -388.91904 -388.91904 6.5135876e-10 1.224833e-08 9.4832105e-09 -1.9777464e-08 -388.91904 0 1490253 -388.91904 -388.91904 1.8196829e-09 1.1938331e-09 1.9886045e-09 2.2766112e-09 -388.91904 0 Loop time of 0.610871 on 1 procs for 646 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911917338 -388.919040648 -388.919040648 Force two-norm initial, final = 0.99857 4.18273e-12 Force max component initial, final = 0.912214 2.70538e-12 Final line search alpha, max atom move = 1 2.70538e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51017 | 0.51017 | 0.51017 | 0.0 | 83.51 Neigh | 0.022582 | 0.022582 | 0.022582 | 0.0 | 3.70 Comm | 0.018281 | 0.018281 | 0.018281 | 0.0 | 2.99 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.13 Other | | 0.05894 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490253 -388.83072 -388.83072 348.90429 206.92518 126.61604 713.17166 -388.83072 0 1490300 -388.83688 -388.83688 -44.674319 -37.304246 -26.056169 -70.662542 -388.83688 0 1490400 -388.83708 -388.83708 1.0275514 0.12170141 2.9388489 0.022103973 -388.83708 0 1490500 -388.83709 -388.83709 -0.71090025 -1.7492542 0.10262764 -0.48607418 -388.83709 0 1490600 -388.83709 -388.83709 -1.7427247 -2.665421 -2.4735573 -0.089195678 -388.83709 0 1490700 -388.83709 -388.83709 -0.018576721 -0.019451301 -0.026568839 -0.0097100221 -388.83709 0 1490785 -388.83709 -388.83709 0.0051689767 0.0026525319 0.004836818 0.0080175801 -388.83709 0 Loop time of 0.748244 on 1 procs for 532 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 = -388.830718128 -388.83708645 -388.83708645 Force two-norm initial, final = 0.930062 1.22567e-05 Force max component initial, final = 0.848067 9.53352e-06 Final line search alpha, max atom move = 1 9.53352e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5179 | 0.5179 | 0.5179 | 0.0 | 69.22 Neigh | 0.049691 | 0.049691 | 0.049691 | 0.0 | 6.64 Comm | 0.055192 | 0.055192 | 0.055192 | 0.0 | 7.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.08 Other | | 0.1247 | | | 16.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 91 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490785 -388.76526 -388.76526 323.51916 216.22802 114.95739 639.37206 -388.76526 0 1490800 -388.76963 -388.76963 11.121337 -64.663109 -46.158603 144.18572 -388.76963 0 1490900 -388.77061 -388.77061 5.6060222 14.511648 7.0638024 -4.757384 -388.77061 0 1491000 -388.77063 -388.77063 3.7340905 0.75199839 2.2070495 8.2432237 -388.77063 0 1491100 -388.77064 -388.77064 3.1521975 1.3396144 1.6654323 6.4515459 -388.77064 0 1491200 -388.77066 -388.77066 -0.17208643 -0.11654738 -0.17612491 -0.22358699 -388.77066 0 1491300 -388.77066 -388.77066 -0.17681006 0.31715031 -0.89219706 0.044616573 -388.77066 0 1491400 -388.77066 -388.77066 -0.009938874 -0.011736017 -0.0040668546 -0.01401375 -388.77066 0 1491500 -388.77066 -388.77066 0.00031602884 -0.00056436244 0.0011307493 0.00038169967 -388.77066 0 1491600 -388.77066 -388.77066 2.8743116e-07 -5.1761871e-06 -2.9014333e-06 8.9399138e-06 -388.77066 0 1491700 -388.77066 -388.77066 1.0637068e-08 1.0141619e-07 1.2787219e-08 -8.2292208e-08 -388.77066 0 1491800 -388.77066 -388.77066 6.7460664e-09 1.0215334e-09 7.6528373e-09 1.1563828e-08 -388.77066 0 1491855 -388.77066 -388.77066 -9.5411419e-09 -2.6198063e-08 9.2019873e-09 -1.162735e-08 -388.77066 0 Loop time of 1.46513 on 1 procs for 1070 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.765256667 -388.770664024 -388.770664024 Force two-norm initial, final = 0.843674 3.61435e-11 Force max component initial, final = 0.760775 3.11874e-11 Final line search alpha, max atom move = 1 3.11874e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1962 | 1.1962 | 1.1962 | 0.0 | 81.65 Neigh | 0.10152 | 0.10152 | 0.10152 | 0.0 | 6.93 Comm | 0.059828 | 0.059828 | 0.059828 | 0.0 | 4.08 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.08 Other | | 0.1061 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491855 -388.71625 -388.71625 252.12205 182.60744 72.317651 501.44105 -388.71625 0 1491900 -388.71966 -388.71966 -28.711248 -16.658222 -17.201697 -52.273827 -388.71966 0 1492000 -388.71988 -388.71988 4.4850126 2.8158565 4.1988051 6.4403763 -388.71988 0 1492100 -388.71988 -388.71988 0.43227305 0.61893385 0.13789763 0.53998765 -388.71988 0 1492200 -388.71988 -388.71988 0.39658727 0.72349791 -0.14315434 0.60941823 -388.71988 0 1492300 -388.71988 -388.71988 0.0092475174 -0.044626409 0.032355723 0.040013239 -388.71988 0 1492400 -388.71988 -388.71988 0.0057325811 0.0058917653 0.0047140138 0.0065919642 -388.71988 0 1492500 -388.71988 -388.71988 4.146859e-05 0.00026322055 0.00011835238 -0.00025716717 -388.71988 0 1492600 -388.71988 -388.71988 -1.6696147e-05 -1.6944357e-05 -1.7067418e-05 -1.6076667e-05 -388.71988 0 1492700 -388.71988 -388.71988 8.2904339e-09 -1.1366409e-09 2.5378416e-08 6.2952668e-10 -388.71988 0 1492777 -388.71988 -388.71988 2.2844498e-09 2.5324922e-09 1.9822739e-09 2.3385831e-09 -388.71988 0 Loop time of 0.843212 on 1 procs for 922 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 = -388.716250784 -388.719883017 -388.719883017 Force two-norm initial, final = 0.663352 5.17454e-12 Force max component initial, final = 0.597005 3.01623e-12 Final line search alpha, max atom move = 1 3.01623e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72054 | 0.72054 | 0.72054 | 0.0 | 85.45 Neigh | 0.026924 | 0.026924 | 0.026924 | 0.0 | 3.19 Comm | 0.019807 | 0.019807 | 0.019807 | 0.0 | 2.35 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.10 Other | | 0.07495 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492777 -388.68256 -388.68256 205.19176 197.38158 39.205698 378.988 -388.68256 0 1492800 -388.68455 -388.68455 8.3723295 46.093497 -9.2763143 -11.700194 -388.68455 0 1492900 -388.6848 -388.6848 8.0720548 15.930481 -8.5476348 16.833318 -388.6848 0 1493000 -388.68484 -388.68484 6.089466 -0.019456769 8.1535285 10.134326 -388.68484 0 1493100 -388.68485 -388.68485 4.177309 0.56237736 2.5325737 9.4369759 -388.68485 0 1493200 -388.68486 -388.68486 0.090825486 -0.69759374 0.28327462 0.68679558 -388.68486 0 1493300 -388.68486 -388.68486 -0.10335792 -0.13205832 -0.22064214 0.042626692 -388.68486 0 1493400 -388.68486 -388.68486 -0.080717476 -0.062528023 -0.10829729 -0.071327112 -388.68486 0 1493500 -388.68486 -388.68486 -0.011675737 -0.0307802 -0.0010465739 -0.0032004362 -388.68486 0 1493600 -388.68486 -388.68486 -3.1826139e-06 -0.00010237992 5.6140769e-05 3.6691309e-05 -388.68486 0 1493700 -388.68486 -388.68486 -5.2730087e-07 -6.5780167e-07 -4.650305e-07 -4.5907043e-07 -388.68486 0 1493800 -388.68486 -388.68486 -2.5397203e-09 -1.7461549e-09 1.7475579e-08 -2.3348585e-08 -388.68486 0 1493850 -388.68486 -388.68486 4.5278543e-10 4.6485901e-10 -1.0825753e-09 1.9760726e-09 -388.68486 0 Loop time of 1.12295 on 1 procs for 1073 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.682560499 -388.684863913 -388.684863913 Force two-norm initial, final = 0.526565 4.06653e-12 Force max component initial, final = 0.451439 2.35381e-12 Final line search alpha, max atom move = 1 2.35381e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81407 | 0.81407 | 0.81407 | 0.0 | 72.49 Neigh | 0.11269 | 0.11269 | 0.11269 | 0.0 | 10.03 Comm | 0.055506 | 0.055506 | 0.055506 | 0.0 | 4.94 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.09 Other | | 0.1394 | | | 12.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14566 ave 14566 max 14566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14566 Ave neighs/atom = 125.569 Neighbor list builds = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493850 -388.66413 -388.66413 131.43883 155.40316 7.3590858 231.55424 -388.66413 0 1493900 -388.66506 -388.66506 0.94347767 -8.3750773 11.498171 -0.29266096 -388.66506 0 1494000 -388.66513 -388.66513 0.6159099 1.7853083 -0.32684089 0.38926225 -388.66513 0 1494100 -388.66513 -388.66513 -0.75963205 -0.50058056 -0.91792898 -0.86038661 -388.66513 0 1494200 -388.66513 -388.66513 -0.10230305 -0.39535528 0.92654533 -0.83809922 -388.66513 0 1494300 -388.66513 -388.66513 0.02093541 0.022820121 0.022745867 0.017240241 -388.66513 0 1494400 -388.66513 -388.66513 0.0016509399 0.0032038148 -0.00028077142 0.0020297764 -388.66513 0 1494500 -388.66513 -388.66513 1.1641751e-06 -1.1514575e-05 -1.3466577e-05 2.8473677e-05 -388.66513 0 1494599 -388.66513 -388.66513 -2.1928164e-08 -3.9130817e-09 -6.5685257e-09 -5.5302884e-08 -388.66513 0 Loop time of 0.693384 on 1 procs for 749 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.664129537 -388.665131418 -388.665131418 Force two-norm initial, final = 0.341734 1.79164e-10 Force max component initial, final = 0.275938 6.59026e-11 Final line search alpha, max atom move = 1 6.59026e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55099 | 0.55099 | 0.55099 | 0.0 | 79.46 Neigh | 0.048879 | 0.048879 | 0.048879 | 0.0 | 7.05 Comm | 0.02883 | 0.02883 | 0.02883 | 0.0 | 4.16 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.11 Other | | 0.06383 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494599 -388.65786 -388.65786 74.229345 104.21594 -4.379624 122.85172 -388.65786 0 1494600 -388.65787 -388.65787 -31.766886 -14.39993 -79.997298 -0.90343133 -388.65787 0 1494700 -388.65812 -388.65812 0.32674486 0.32274897 0.32458534 0.33290028 -388.65812 0 1494800 -388.65812 -388.65812 0.0039592017 0.030895467 0.010625103 -0.029642966 -388.65812 0 1494900 -388.65812 -388.65812 0.00064183015 0.00059882274 0.00072684949 0.00059981822 -388.65812 0 1494917 -388.65812 -388.65812 -0.00018082638 -0.00026212328 -6.5653315e-05 -0.00021470254 -388.65812 0 Loop time of 0.301884 on 1 procs for 318 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657856479 -388.658118843 -388.658118843 Force two-norm initial, final = 0.195286 6.00507e-07 Force max component initial, final = 0.146443 3.12478e-07 Final line search alpha, max atom move = 1 3.12478e-07 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.249 | 0.249 | 0.249 | 0.0 | 82.48 Neigh | 0.0067382 | 0.0067382 | 0.0067382 | 0.0 | 2.23 Comm | 0.0071018 | 0.0071018 | 0.0071018 | 0.0 | 2.35 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.11 Other | | 0.03865 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 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 : 1494917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494917 -388.66152 -388.66152 -17.941489 -42.596756 -12.557755 1.3300436 -388.66152 0 1495000 -388.66154 -388.66154 -0.040149196 -0.32351866 -0.086689895 0.28976097 -388.66154 0 1495100 -388.66154 -388.66154 -0.00541932 0.0070697177 0.054946949 -0.078274627 -388.66154 0 1495200 -388.66154 -388.66154 0.00046072772 -0.00075974843 -0.00051674482 0.0026586764 -388.66154 0 1495279 -388.66154 -388.66154 -4.9232323e-05 2.0286731e-05 -3.9941964e-05 -0.00012804174 -388.66154 0 Loop time of 0.224422 on 1 procs for 362 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.661521543 -388.661536915 -388.661536915 Force two-norm initial, final = 0.0544698 4.55549e-07 Force max component initial, final = 0.0507853 1.52648e-07 Final line search alpha, max atom move = 1 1.52648e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18925 | 0.18925 | 0.18925 | 0.0 | 84.33 Neigh | 0.0037308 | 0.0037308 | 0.0037308 | 0.0 | 1.66 Comm | 0.0073605 | 0.0073605 | 0.0073605 | 0.0 | 3.28 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.14 Other | | 0.02372 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495279 -388.67594 -388.67594 -78.487575 -112.83142 -20.937284 -101.69402 -388.67594 0 1495300 -388.67628 -388.67628 2.7128815 6.2931183 0.32191812 1.5236082 -388.67628 0 1495400 -388.67634 -388.67634 -0.67557857 -1.0536794 -0.56869747 -0.40435881 -388.67634 0 1495500 -388.67634 -388.67634 -0.27162134 -0.18120189 0.074276971 -0.70793909 -388.67634 0 1495600 -388.67634 -388.67634 -0.05445345 -0.019148375 -0.048284088 -0.095927889 -388.67634 0 1495700 -388.67634 -388.67634 -0.00022431713 0.0013404543 -0.0037452529 0.0017318472 -388.67634 0 1495800 -388.67634 -388.67634 0.0026677131 0.0029437952 0.0023816037 0.0026777405 -388.67634 0 1495900 -388.67634 -388.67634 1.5166383e-06 1.0727361e-06 1.8288523e-06 1.6483264e-06 -388.67634 0 1496000 -388.67634 -388.67634 6.4508663e-07 5.8495753e-07 6.1831855e-07 7.319838e-07 -388.67634 0 1496100 -388.67634 -388.67634 -2.9212846e-09 -1.4358403e-09 2.9175972e-09 -1.0245611e-08 -388.67634 0 1496200 -388.67634 -388.67634 -6.3205185e-10 -6.1121986e-10 -6.2656079e-10 -6.5837492e-10 -388.67634 0 Loop time of 0.679434 on 1 procs for 921 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.675936545 -388.676340827 -388.676340827 Force two-norm initial, final = 0.190031 1.71278e-12 Force max component initial, final = 0.134517 7.84877e-13 Final line search alpha, max atom move = 1 7.84877e-13 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59617 | 0.59617 | 0.59617 | 0.0 | 87.75 Neigh | 0.0046489 | 0.0046489 | 0.0046489 | 0.0 | 0.68 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 2.67 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.03 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.12 Other | | 0.05944 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 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 : 1496200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496200 -388.7036 -388.7036 -153.29747 -182.35073 -40.178621 -237.36305 -388.7036 0 1496300 -388.70504 -388.70504 3.0298716 0.38058994 0.36625644 8.3427684 -388.70504 0 1496400 -388.70507 -388.70507 1.4330686 3.2128011 1.2539974 -0.1675926 -388.70507 0 1496500 -388.70507 -388.70507 1.5786575 2.829536 1.9712002 -0.064763778 -388.70507 0 1496600 -388.70508 -388.70508 -0.67510898 -0.5898069 -0.67036361 -0.76515643 -388.70508 0 1496700 -388.70508 -388.70508 -0.0011990939 0.0046608921 0.040032308 -0.048290482 -388.70508 0 1496800 -388.70508 -388.70508 0.00096473911 0.01428218 0.011805 -0.023192963 -388.70508 0 1496832 -388.70508 -388.70508 0.0014578235 -0.02175951 0.012327272 0.013805709 -388.70508 0 Loop time of 0.490066 on 1 procs for 632 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 = -388.703597604 -388.705076614 -388.705076614 Force two-norm initial, final = 0.373183 4.87533e-05 Force max component initial, final = 0.282926 2.59319e-05 Final line search alpha, max atom move = 1 2.59319e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39513 | 0.39513 | 0.39513 | 0.0 | 80.63 Neigh | 0.029197 | 0.029197 | 0.029197 | 0.0 | 5.96 Comm | 0.014772 | 0.014772 | 0.014772 | 0.0 | 3.01 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.12 Other | | 0.05027 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496832 -388.74608 -388.74608 -201.38283 -201.78677 -59.432826 -342.92888 -388.74608 0 1496900 -388.74859 -388.74859 4.6639104 1.9357491 6.4476536 5.6083285 -388.74859 0 1497000 -388.74865 -388.74865 -1.789766 -1.2462209 -0.90167255 -3.2214044 -388.74865 0 1497100 -388.74865 -388.74865 -0.4724089 -1.7063977 0.13551147 0.15365953 -388.74865 0 1497200 -388.74865 -388.74865 0.013596954 0.027796635 -0.0077363488 0.020730576 -388.74865 0 1497300 -388.74865 -388.74865 4.1405555e-05 -0.0012079338 0.00058075806 0.00075139238 -388.74865 0 1497334 -388.74865 -388.74865 0.0013924568 0.0015836085 0.00093714719 0.0016566146 -388.74865 0 Loop time of 0.42436 on 1 procs for 502 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 = -388.746078762 -388.748651982 -388.748651982 Force two-norm initial, final = 0.498111 2.9535e-06 Force max component initial, final = 0.408612 1.9739e-06 Final line search alpha, max atom move = 1 1.9739e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33665 | 0.33665 | 0.33665 | 0.0 | 79.33 Neigh | 0.023253 | 0.023253 | 0.023253 | 0.0 | 5.48 Comm | 0.031248 | 0.031248 | 0.031248 | 0.0 | 7.36 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.11 Other | | 0.03266 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497334 -388.80238 -388.80238 -233.47254 -188.07592 -78.580018 -433.76168 -388.80238 0 1497400 -388.80602 -388.80602 -12.000021 -10.864525 -11.841793 -13.293745 -388.80602 0 1497500 -388.80605 -388.80605 -2.8042259 0.050880492 -6.581 -1.8825581 -388.80605 0 1497600 -388.80606 -388.80606 -2.8776628 -3.8999136 -0.48501931 -4.2480554 -388.80606 0 1497700 -388.80607 -388.80607 -19.525454 -6.8831648 -34.317804 -17.375395 -388.80607 0 1497800 -388.80608 -388.80608 0.035108775 -0.073751935 0.07398411 0.10509415 -388.80608 0 1497900 -388.80608 -388.80608 0.13702564 0.10933169 0.066160267 0.23558497 -388.80608 0 1498000 -388.80608 -388.80608 0.009099728 -0.0080011684 0.04683898 -0.011538627 -388.80608 0 1498100 -388.80608 -388.80608 6.553073e-06 0.00063803714 -0.00019983798 -0.00041853994 -388.80608 0 1498200 -388.80608 -388.80608 4.3762612e-06 4.5518074e-06 3.9131405e-06 4.6638356e-06 -388.80608 0 1498300 -388.80608 -388.80608 9.7107682e-09 -1.2673632e-08 1.1816452e-09 4.0624292e-08 -388.80608 0 1498383 -388.80608 -388.80608 2.9229332e-09 3.691649e-09 1.4510308e-10 4.9320474e-09 -388.80608 0 Loop time of 1.0324 on 1 procs for 1049 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.802382859 -388.80607842 -388.80607842 Force two-norm initial, final = 0.594931 7.76117e-12 Force max component initial, final = 0.51662 5.87426e-12 Final line search alpha, max atom move = 1 5.87426e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86403 | 0.86403 | 0.86403 | 0.0 | 83.69 Neigh | 0.029057 | 0.029057 | 0.029057 | 0.0 | 2.81 Comm | 0.038382 | 0.038382 | 0.038382 | 0.0 | 3.72 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.09 Other | | 0.09982 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498383 -388.87271 -388.87271 -286.19559 -220.75219 -105.26094 -532.57363 -388.87271 0 1498400 -388.87686 -388.87686 -12.876457 29.465169 -10.889518 -57.205023 -388.87686 0 1498500 -388.87761 -388.87761 6.1157296 5.2096426 11.326471 1.8110752 -388.87761 0 1498600 -388.87763 -388.87763 3.0436023 2.0996517 2.5622037 4.4689515 -388.87763 0 1498700 -388.87764 -388.87764 2.781117 3.4433041 4.8802727 0.019774233 -388.87764 0 1498800 -388.87765 -388.87765 -0.0023926521 0.17458163 0.51606726 -0.69782685 -388.87765 0 1498900 -388.87765 -388.87765 0.17234103 -0.15430227 0.26175967 0.40956567 -388.87765 0 1499000 -388.87765 -388.87765 -0.0021469042 -0.13652649 0.083109969 0.046975812 -388.87765 0 1499100 -388.87765 -388.87765 -0.056901697 -0.055921843 -0.0045037298 -0.11027952 -388.87765 0 1499200 -388.87765 -388.87765 1.3527301e-05 1.6684732e-05 1.8835747e-05 5.0614238e-06 -388.87765 0 1499297 -388.87765 -388.87765 3.9115019e-06 4.2535681e-06 3.6008465e-06 3.8800912e-06 -388.87765 0 Loop time of 0.775713 on 1 procs for 914 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872707273 -388.877648024 -388.877648024 Force two-norm initial, final = 0.726965 8.39829e-09 Force max component initial, final = 0.633998 5.06146e-09 Final line search alpha, max atom move = 1 5.06146e-09 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61315 | 0.61315 | 0.61315 | 0.0 | 79.04 Neigh | 0.057004 | 0.057004 | 0.057004 | 0.0 | 7.35 Comm | 0.03225 | 0.03225 | 0.03225 | 0.0 | 4.16 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.10 Other | | 0.07234 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14632 ave 14632 max 14632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14632 Ave neighs/atom = 126.138 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499297 -388.95541 -388.95541 -332.94141 -241.17354 -113.80181 -643.84889 -388.95541 0 1499300 -388.95626 -388.95626 576.92195 497.49039 330.519 902.75645 -388.95626 0 1499400 -388.96167 -388.96167 1.238877 3.9023885 -1.1575263 0.9717689 -388.96167 0 1499500 -388.96168 -388.96168 1.2622233 0.7027241 1.7511101 1.3328356 -388.96168 0 1499600 -388.96168 -388.96168 1.6625088 0.20510355 1.7651065 3.0173163 -388.96168 0 1499700 -388.96168 -388.96168 0.27610866 -0.46510038 0.55756519 0.73586119 -388.96168 0 1499800 -388.96168 -388.96168 0.0067107652 0.011646437 0.018655974 -0.010170115 -388.96168 0 1499900 -388.96168 -388.96168 0.007624291 0.0049149403 0.0051878775 0.012770055 -388.96168 0 1499924 -388.96168 -388.96168 0.0028841504 -0.0002840702 0.0082524652 0.00068405615 -388.96168 0 Loop time of 0.488579 on 1 procs for 627 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.955407664 -388.961680039 -388.961680039 Force two-norm initial, final = 0.860699 1.00365e-05 Force max component initial, final = 0.766052 9.81158e-06 Final line search alpha, max atom move = 1 9.81158e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37279 | 0.37279 | 0.37279 | 0.0 | 76.30 Neigh | 0.045008 | 0.045008 | 0.045008 | 0.0 | 9.21 Comm | 0.014202 | 0.014202 | 0.014202 | 0.0 | 2.91 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.04 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.12 Other | | 0.0558 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499924 -389.04864 -389.04864 -349.67889 -227.26579 -113.35475 -708.41612 -389.04864 0 1500000 -389.0554 -389.0554 12.948579 23.380015 24.225746 -8.7600251 -389.0554 0 1500100 -389.05561 -389.05561 8.3489001 13.930855 0.69585302 10.419992 -389.05561 0 1500200 -389.05563 -389.05563 3.174703 1.311711 7.8585502 0.35384795 -389.05563 0 1500300 -389.05564 -389.05564 0.065717296 -0.10548715 -1.444577 1.747216 -389.05564 0 1500400 -389.05565 -389.05565 -0.15700513 -0.30477875 -0.06817943 -0.098057192 -389.05565 0 1500500 -389.05565 -389.05565 -0.1455505 0.0029219353 -0.20945113 -0.23012231 -389.05565 0 1500600 -389.05565 -389.05565 -0.24167632 -0.46542219 0.13859369 -0.39820045 -389.05565 0 1500700 -389.05565 -389.05565 -0.00059866073 0.001914039 0.0011290974 -0.0048391186 -389.05565 0 1500800 -389.05565 -389.05565 0.00017557781 -0.00051243259 -0.001448282 0.002487448 -389.05565 0 1500900 -389.05565 -389.05565 2.5674634e-06 4.839157e-06 3.9287063e-06 -1.065473e-06 -389.05565 0 1501000 -389.05565 -389.05565 -2.1320627e-06 -1.8394156e-06 -1.9696407e-06 -2.5871319e-06 -389.05565 0 1501023 -389.05565 -389.05565 -6.9063397e-07 -1.8399991e-07 -5.1054504e-07 -1.377357e-06 -389.05565 0 Loop time of 1.53884 on 1 procs for 1099 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048643416 -389.055645349 -389.055645349 Force two-norm initial, final = 0.928961 1.77819e-09 Force max component initial, final = 0.842362 1.63796e-09 Final line search alpha, max atom move = 1 1.63796e-09 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 82.59 Neigh | 0.11392 | 0.11392 | 0.11392 | 0.0 | 7.40 Comm | 0.029215 | 0.029215 | 0.029215 | 0.0 | 1.90 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.07 Other | | 0.1235 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 209 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501023 -389.1474 -389.1474 -338.32514 -174.12548 -100.40169 -740.44824 -389.1474 0 1501100 -389.15411 -389.15411 27.797401 -9.0833355 31.37397 61.10157 -389.15411 0 1501200 -389.1546 -389.1546 3.341259 7.1503205 5.9987343 -3.1252777 -389.1546 0 1501300 -389.1546 -389.1546 1.1031841 1.4761141 1.8215068 0.0119315 -389.1546 0 1501400 -389.15461 -389.15461 -0.78299366 0.052389757 -0.70269196 -1.6986788 -389.15461 0 1501500 -389.15461 -389.15461 -0.1007655 -0.75418267 0.060557552 0.39132862 -389.15461 0 1501600 -389.15461 -389.15461 -0.042907892 -0.20837908 -0.093767935 0.17342334 -389.15461 0 1501700 -389.15461 -389.15461 -0.009082677 -0.0063938348 -0.0064160741 -0.014438122 -389.15461 0 1501800 -389.15461 -389.15461 -1.0514378e-07 3.5507465e-05 -3.182189e-05 -4.0010062e-06 -389.15461 0 1501900 -389.15461 -389.15461 3.955422e-08 9.7554892e-08 1.0177807e-07 -8.06703e-08 -389.15461 0 1501916 -389.15461 -389.15461 7.9602536e-08 1.2825078e-07 8.3003642e-08 2.7553192e-08 -389.15461 0 Loop time of 1.03186 on 1 procs for 893 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 = -389.147400555 -389.154607844 -389.154607844 Force two-norm initial, final = 0.947253 1.91754e-10 Force max component initial, final = 0.879917 1.52308e-10 Final line search alpha, max atom move = 1 1.52308e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80705 | 0.80705 | 0.80705 | 0.0 | 78.21 Neigh | 0.058335 | 0.058335 | 0.058335 | 0.0 | 5.65 Comm | 0.040032 | 0.040032 | 0.040032 | 0.0 | 3.88 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.08 Other | | 0.1254 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 154 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501916 -389.24442 -389.24442 -322.67052 -150.45218 -85.856037 -731.70334 -389.24442 0 1502000 -389.25095 -389.25095 -6.274876 -6.5162731 -3.2120505 -9.0963044 -389.25095 0 1502100 -389.25099 -389.25099 0.29755222 -0.1332033 0.26877728 0.75708267 -389.25099 0 1502200 -389.25099 -389.25099 -0.0064844953 0.0067089837 -0.033312831 0.0071503614 -389.25099 0 1502300 -389.25099 -389.25099 -0.0019802466 0.00076484354 -0.00031638999 -0.0063891933 -389.25099 0 1502400 -389.25099 -389.25099 -0.010498711 -0.015219958 -0.0095512606 -0.0067249136 -389.25099 0 1502500 -389.25099 -389.25099 5.7231546e-07 5.7427515e-06 1.1125376e-06 -5.1383427e-06 -389.25099 0 1502600 -389.25099 -389.25099 5.3132791e-07 6.3427815e-07 2.9982237e-07 6.5988321e-07 -389.25099 0 1502700 -389.25099 -389.25099 3.2920315e-09 2.5987968e-09 4.0493151e-09 3.2279827e-09 -389.25099 0 1502766 -389.25099 -389.25099 -1.0180356e-09 1.6345985e-10 -7.3541442e-10 -2.4821522e-09 -389.25099 0 Loop time of 1.26093 on 1 procs for 850 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244422471 -389.250993233 -389.250993233 Force two-norm initial, final = 0.927819 5.11881e-12 Force max component initial, final = 0.869038 2.94878e-12 Final line search alpha, max atom move = 1 2.94878e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 81.47 Neigh | 0.070756 | 0.070756 | 0.070756 | 0.0 | 5.61 Comm | 0.022206 | 0.022206 | 0.022206 | 0.0 | 1.76 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.07 Other | | 0.1396 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 106 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502766 -389.32912 -389.32912 -291.7999 -151.65909 -74.491166 -649.24944 -389.32912 0 1502800 -389.33383 -389.33383 24.359548 37.786302 -9.4317414 44.724084 -389.33383 0 1502900 -389.33417 -389.33417 53.594655 76.814361 31.306566 52.663039 -389.33417 0 1503000 -389.33431 -389.33431 0.48187713 0.54527511 0.54393346 0.35642282 -389.33431 0 1503100 -389.33431 -389.33431 0.080858932 -0.030989488 0.025994325 0.24757196 -389.33431 0 1503200 -389.33431 -389.33431 -0.0010357904 -0.0010645088 0.0011285275 -0.0031713899 -389.33431 0 1503300 -389.33431 -389.33431 1.5356687e-05 2.5876795e-05 3.9704904e-05 -1.9511637e-05 -389.33431 0 1503400 -389.33431 -389.33431 1.4696029e-05 1.6866676e-05 1.4614765e-05 1.2606645e-05 -389.33431 0 1503500 -389.33431 -389.33431 1.0280766e-08 -3.9997506e-09 -1.5940253e-10 3.500145e-08 -389.33431 0 1503600 -389.33431 -389.33431 -2.2771507e-08 -1.286616e-08 -3.2203439e-08 -2.3244923e-08 -389.33431 0 1503700 -389.33431 -389.33431 8.4227766e-09 -1.3551934e-08 1.0364907e-09 3.7783773e-08 -389.33431 0 1503791 -389.33431 -389.33431 -1.441223e-08 -2.0073947e-08 -1.4948495e-08 -8.2142473e-09 -389.33431 0 Loop time of 1.50007 on 1 procs for 1025 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329115432 -389.334309188 -389.334309188 Force two-norm initial, final = 0.829092 3.15633e-11 Force max component initial, final = 0.770736 2.38172e-11 Final line search alpha, max atom move = 1 2.38172e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1518 | 1.1518 | 1.1518 | 0.0 | 76.78 Neigh | 0.11397 | 0.11397 | 0.11397 | 0.0 | 7.60 Comm | 0.053088 | 0.053088 | 0.053088 | 0.0 | 3.54 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.07 Other | | 0.18 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 156 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503791 -389.39007 -389.39007 -245.62752 -111.29928 -80.777697 -544.80559 -389.39007 0 1503800 -389.39248 -389.39248 -26.070358 -61.738027 -71.303464 54.830417 -389.39248 0 1503900 -389.39355 -389.39355 3.2187325 1.169899 1.803921 6.6823774 -389.39355 0 1504000 -389.39355 -389.39355 1.2788113 0.39794405 0.95083706 2.4876528 -389.39355 0 1504100 -389.39355 -389.39355 0.69551107 0.36156891 0.02994605 1.6950183 -389.39355 0 1504200 -389.39355 -389.39355 -0.016145807 -0.029493992 -0.0063813047 -0.012562124 -389.39355 0 1504300 -389.39355 -389.39355 -0.0075490256 -0.0093828013 -0.014086518 0.00082224218 -389.39355 0 1504400 -389.39355 -389.39355 -0.0011898552 -0.0013547154 -0.00047762253 -0.0017372276 -389.39355 0 1504471 -389.39355 -389.39355 0.00088434181 0.0025533778 -0.0022065325 0.0023061801 -389.39355 0 Loop time of 0.831775 on 1 procs for 680 steps with 116 atoms 57.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390073461 -389.39355461 -389.39355461 Force two-norm initial, final = 0.692674 4.9865e-06 Force max component initial, final = 0.646491 3.02844e-06 Final line search alpha, max atom move = 1 3.02844e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67857 | 0.67857 | 0.67857 | 0.0 | 81.58 Neigh | 0.019664 | 0.019664 | 0.019664 | 0.0 | 2.36 Comm | 0.03249 | 0.03249 | 0.03249 | 0.0 | 3.91 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.08 Other | | 0.1002 | | | 12.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504471 -389.4161 -389.4161 -94.275941 -3.7151345 -66.550766 -212.56192 -389.4161 0 1504500 -389.41647 -389.41647 -6.5161057 -8.1766157 -16.561895 5.1901934 -389.41647 0 1504600 -389.41651 -389.41651 -2.3367269 -1.7195571 -1.4153199 -3.8753035 -389.41651 0 1504700 -389.41651 -389.41651 -0.53793912 -0.12537383 -0.23949317 -1.2489504 -389.41651 0 1504800 -389.41651 -389.41651 0.27602206 0.39195005 -0.058014094 0.49413021 -389.41651 0 1504900 -389.41651 -389.41651 0.0098968976 0.015595051 0.00025881821 0.013836823 -389.41651 0 1504961 -389.41651 -389.41651 0.00094892168 0.011241707 -0.00029894113 -0.0080960009 -389.41651 0 Loop time of 0.436676 on 1 procs for 490 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416104809 -389.416508235 -389.416508235 Force two-norm initial, final = 0.271398 1.64836e-05 Force max component initial, final = 0.252153 1.33323e-05 Final line search alpha, max atom move = 1 1.33323e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33677 | 0.33677 | 0.33677 | 0.0 | 77.12 Neigh | 0.015501 | 0.015501 | 0.015501 | 0.0 | 3.55 Comm | 0.011579 | 0.011579 | 0.011579 | 0.0 | 2.65 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.11 Other | | 0.07225 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504961 -389.39781 -389.39781 77.669464 86.593181 -17.988235 164.40345 -389.39781 0 1505000 -389.39827 -389.39827 -0.68320744 -7.5531238 4.741764 0.76173744 -389.39827 0 1505100 -389.39828 -389.39828 -0.30000176 -0.24368413 -0.47798276 -0.17833838 -389.39828 0 1505200 -389.39828 -389.39828 -0.46382361 0.37032629 -0.67801949 -1.0837776 -389.39828 0 1505300 -389.39828 -389.39828 -0.13976751 -0.037975518 -0.17791878 -0.20340822 -389.39828 0 1505400 -389.39828 -389.39828 0.00027670963 -0.0009440803 -0.00052386911 0.0022980783 -389.39828 0 1505442 -389.39828 -389.39828 1.2232571e-05 0.00029834871 0.00015822865 -0.00041987965 -389.39828 0 Loop time of 0.691617 on 1 procs for 481 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397814437 -389.39828026 -389.39828026 Force two-norm initial, final = 0.235903 6.59939e-07 Force max component initial, final = 0.195002 4.98007e-07 Final line search alpha, max atom move = 1 4.98007e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53191 | 0.53191 | 0.53191 | 0.0 | 76.91 Neigh | 0.021958 | 0.021958 | 0.021958 | 0.0 | 3.17 Comm | 0.051506 | 0.051506 | 0.051506 | 0.0 | 7.45 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.08 Other | | 0.08561 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 1505442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505442 -389.34589 -389.34589 194.93934 111.90773 28.187915 444.72239 -389.34589 0 1505500 -389.34862 -389.34862 4.8095419 6.4076307 5.788083 2.2329118 -389.34862 0 1505600 -389.34865 -389.34865 -0.42647735 -0.26635926 -0.73480272 -0.27827006 -389.34865 0 1505700 -389.34865 -389.34865 -0.1212444 0.043368594 -0.20477707 -0.20232472 -389.34865 0 1505800 -389.34865 -389.34865 -0.0096075663 -0.014782856 -0.074972226 0.060932383 -389.34865 0 1505900 -389.34865 -389.34865 0.024215412 0.0344626 0.024058833 0.014124805 -389.34865 0 1506000 -389.34865 -389.34865 0.00021172794 0.00070192722 1.9945764e-05 -8.6689156e-05 -389.34865 0 1506062 -389.34865 -389.34865 0.00025811712 -0.0017247294 0.00096327513 0.0015358056 -389.34865 0 Loop time of 0.925157 on 1 procs for 620 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 = -389.345892721 -389.348652392 -389.348652392 Force two-norm initial, final = 0.578734 3.06528e-06 Force max component initial, final = 0.527541 2.04651e-06 Final line search alpha, max atom move = 1 2.04651e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72763 | 0.72763 | 0.72763 | 0.0 | 78.65 Neigh | 0.048023 | 0.048023 | 0.048023 | 0.0 | 5.19 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 1.63 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.07 Other | | 0.1337 | | | 14.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506062 -389.27408 -389.27408 224.33819 79.199935 55.395346 538.4193 -389.27408 0 1506100 -389.27776 -389.27776 0.91377354 -1.077314 -7.7875531 11.606188 -389.27776 0 1506200 -389.27783 -389.27783 3.7092016 -4.958721 7.5942997 8.492026 -389.27783 0 1506300 -389.27784 -389.27784 3.9877414 7.5413092 2.8119131 1.6100018 -389.27784 0 1506400 -389.27785 -389.27785 2.9832578 4.2714195 1.5494852 3.1288687 -389.27785 0 1506500 -389.27787 -389.27787 -0.56822541 -0.21271208 -1.002032 -0.48993216 -389.27787 0 1506600 -389.27787 -389.27787 -1.0104316 -1.7298707 -1.7179689 0.41654468 -389.27787 0 1506700 -389.27787 -389.27787 -0.47245848 0.1137263 -0.98315477 -0.54794695 -389.27787 0 1506800 -389.27787 -389.27787 0.10818518 0.11312743 0.099637429 0.11179069 -389.27787 0 1506890 -389.27787 -389.27787 -0.00012348625 -0.00014792194 -0.00017408901 -4.8447813e-05 -389.27787 0 Loop time of 0.61412 on 1 procs for 828 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274082311 -389.27786806 -389.27786806 Force two-norm initial, final = 0.68808 7.76354e-07 Force max component initial, final = 0.638837 2.06623e-07 Final line search alpha, max atom move = 1 2.06623e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48288 | 0.48288 | 0.48288 | 0.0 | 78.63 Neigh | 0.056105 | 0.056105 | 0.056105 | 0.0 | 9.14 Comm | 0.019293 | 0.019293 | 0.019293 | 0.0 | 3.14 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.12 Other | | 0.0549 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 113 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506890 -389.18969 -389.18969 257.48178 80.582154 80.441362 611.42183 -389.18969 0 1506900 -389.19346 -389.19346 -13.977138 -14.661948 -23.635536 -3.6339298 -389.19346 0 1507000 -389.19416 -389.19416 -2.5644628 -2.6270516 -2.5108251 -2.5555119 -389.19416 0 1507100 -389.19417 -389.19417 -1.2116559 -0.43504375 -2.7549308 -0.44499322 -389.19417 0 1507200 -389.19417 -389.19417 -0.50208891 -1.6955534 -0.11908863 0.30837531 -389.19417 0 1507300 -389.19418 -389.19418 -0.0010586298 -8.2317536e-05 0.0015148205 -0.0046083924 -389.19418 0 1507400 -389.19418 -389.19418 -0.0011799827 -0.0028989694 0.0010551511 -0.0016961298 -389.19418 0 1507435 -389.19418 -389.19418 5.8128581e-05 0.00024005362 -0.00011728707 5.1619195e-05 -389.19418 0 Loop time of 0.372066 on 1 procs for 545 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.189689419 -389.194175418 -389.194175418 Force two-norm initial, final = 0.777527 3.28329e-07 Force max component initial, final = 0.725656 2.85032e-07 Final line search alpha, max atom move = 1 2.85032e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29349 | 0.29349 | 0.29349 | 0.0 | 78.88 Neigh | 0.025573 | 0.025573 | 0.025573 | 0.0 | 6.87 Comm | 0.013571 | 0.013571 | 0.013571 | 0.0 | 3.65 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.13 Other | | 0.03883 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 80 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507435 -389.10111 -389.10111 285.90516 92.207338 116.13203 649.37612 -389.10111 0 1507500 -389.10586 -389.10586 66.122253 46.982582 94.703712 56.680464 -389.10586 0 1507600 -389.10595 -389.10595 -0.72500461 0.51922872 -1.1224763 -1.5717662 -389.10595 0 1507700 -389.10595 -389.10595 -0.32722763 -0.21414518 0.025736428 -0.79327414 -389.10595 0 1507800 -389.10595 -389.10595 0.030193509 0.21499627 0.014118567 -0.13853431 -389.10595 0 1507900 -389.10595 -389.10595 0.02042377 0.024788733 0.019248638 0.017233938 -389.10595 0 1508000 -389.10595 -389.10595 0.0018566468 0.0014898824 0.0022696758 0.0018103824 -389.10595 0 1508100 -389.10595 -389.10595 4.7161077e-05 -6.3054507e-05 8.60407e-05 0.00011849704 -389.10595 0 1508170 -389.10595 -389.10595 2.108053e-05 2.740996e-05 1.5015102e-05 2.0816529e-05 -389.10595 0 Loop time of 0.752058 on 1 procs for 735 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.10110695 -389.105948248 -389.105948248 Force two-norm initial, final = 0.828007 4.46492e-08 Force max component initial, final = 0.770961 3.2558e-08 Final line search alpha, max atom move = 1 3.2558e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64879 | 0.64879 | 0.64879 | 0.0 | 86.27 Neigh | 0.015537 | 0.015537 | 0.015537 | 0.0 | 2.07 Comm | 0.016363 | 0.016363 | 0.016363 | 0.0 | 2.18 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.09 Other | | 0.07055 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508170 -389.01704 -389.01704 305.71668 121.92256 141.49131 653.73616 -389.01704 0 1508200 -389.02154 -389.02154 7.4485452 6.2407552 9.9218698 6.1830104 -389.02154 0 1508300 -389.02188 -389.02188 1.2697732 5.6337862 -3.4446728 1.6202063 -389.02188 0 1508400 -389.02188 -389.02188 1.0982337 2.4474175 1.2522367 -0.40495303 -389.02188 0 1508500 -389.02188 -389.02188 0.22608159 0.34138766 0.23937718 0.09747994 -389.02188 0 1508600 -389.02188 -389.02188 -0.0087765513 0.00033233073 -0.04221736 0.015555375 -389.02188 0 1508700 -389.02188 -389.02188 -0.0058120685 -0.0061138463 -0.0055259001 -0.005796459 -389.02188 0 1508800 -389.02188 -389.02188 1.1282145e-06 4.2574477e-06 1.7379544e-06 -2.6107587e-06 -389.02188 0 1508900 -389.02188 -389.02188 -3.1091035e-06 -2.5337754e-06 -1.3681287e-06 -5.4254063e-06 -389.02188 0 1509000 -389.02188 -389.02188 8.0781242e-09 -2.131267e-08 5.9957141e-09 3.9551329e-08 -389.02188 0 1509100 -389.02188 -389.02188 1.5131411e-09 2.6576227e-09 2.4306173e-09 -5.4881647e-10 -389.02188 0 1509125 -389.02188 -389.02188 -3.3032589e-10 -8.0900575e-11 -9.394785e-10 2.9401404e-11 -389.02188 0 Loop time of 1.24211 on 1 procs for 955 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017037804 -389.021881439 -389.021881439 Force two-norm initial, final = 0.840904 2.00886e-12 Force max component initial, final = 0.776455 1.11643e-12 Final line search alpha, max atom move = 1 1.11643e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0241 | 1.0241 | 1.0241 | 0.0 | 82.45 Neigh | 0.056197 | 0.056197 | 0.056197 | 0.0 | 4.52 Comm | 0.060193 | 0.060193 | 0.060193 | 0.0 | 4.85 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.07 Other | | 0.1005 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509125 -389.08345 -389.08345 -217.76594 -57.369486 -117.79015 -478.1382 -389.08345 0 1509200 -389.0861 -389.0861 -3.5104752 -36.99467 1.5941205 24.869124 -389.0861 0 1509300 -389.08614 -389.08614 0.059599235 -0.29164481 0.83741935 -0.36697683 -389.08614 0 1509400 -389.08614 -389.08614 0.038009617 -0.095397298 0.04198053 0.16744562 -389.08614 0 1509500 -389.08614 -389.08614 -8.3302709e-05 0.0009924989 -0.0004813476 -0.00076105943 -389.08614 0 1509595 -389.08614 -389.08614 8.6221818e-06 1.5720662e-05 -6.4986533e-06 1.6644537e-05 -389.08614 0 Loop time of 0.316595 on 1 procs for 470 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083450529 -389.086135562 -389.086135562 Force two-norm initial, final = 0.610519 3.20493e-08 Force max component initial, final = 0.568166 1.97802e-08 Final line search alpha, max atom move = 1 1.97802e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24653 | 0.24653 | 0.24653 | 0.0 | 77.87 Neigh | 0.021369 | 0.021369 | 0.021369 | 0.0 | 6.75 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 3.50 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.14 Other | | 0.0371 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509595 -389.01144 -389.01144 260.16916 86.712905 131.77826 562.01631 -389.01144 0 1509600 -389.01379 -389.01379 5.9282008 -12.110428 0.45685955 29.438171 -389.01379 0 1509700 -389.01496 -389.01496 -13.252711 -19.297019 -11.908608 -8.5525066 -389.01496 0 1509800 -389.01496 -389.01496 0.10283794 -0.059712818 0.19234692 0.17587973 -389.01496 0 1509900 -389.01496 -389.01496 -0.029694788 -0.021087991 -0.024834657 -0.043161715 -389.01496 0 1510000 -389.01496 -389.01496 1.8445769e-05 0.00053129742 0.00070689171 -0.0011828518 -389.01496 0 1510100 -389.01496 -389.01496 -1.7907197e-06 -4.2079144e-05 1.5006947e-05 2.1700037e-05 -389.01496 0 1510200 -389.01496 -389.01496 3.4005007e-07 3.2373504e-07 3.3979354e-07 3.5662162e-07 -389.01496 0 1510300 -389.01496 -389.01496 2.6348235e-09 2.7366045e-09 2.4232999e-09 2.7445661e-09 -389.01496 0 1510391 -389.01496 -389.01496 1.5620862e-09 9.3345867e-10 3.478807e-10 3.4049193e-09 -389.01496 0 Loop time of 0.794739 on 1 procs for 796 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011438952 -389.014959315 -389.014959315 Force two-norm initial, final = 0.720389 4.67173e-12 Force max component initial, final = 0.667597 4.04427e-12 Final line search alpha, max atom move = 1 4.04427e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65454 | 0.65454 | 0.65454 | 0.0 | 82.36 Neigh | 0.026818 | 0.026818 | 0.026818 | 0.0 | 3.37 Comm | 0.038144 | 0.038144 | 0.038144 | 0.0 | 4.80 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.09 Other | | 0.07435 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510391 -388.95412 -388.95412 219.21284 75.261194 95.482588 486.89473 -388.95412 0 1510400 -388.95619 -388.95619 95.5481 186.87827 161.43033 -61.664299 -388.95619 0 1510500 -388.95673 -388.95673 -10.289647 -2.597108 -16.860925 -11.410907 -388.95673 0 1510600 -388.95678 -388.95678 -0.12881182 -0.052329943 -1.089106 0.75500045 -388.95678 0 1510700 -388.95678 -388.95678 0.024584944 0.12575027 0.04898754 -0.10098297 -388.95678 0 1510800 -388.95678 -388.95678 -0.0019101183 -0.005317238 0.0010110894 -0.0014242063 -388.95678 0 1510900 -388.95678 -388.95678 -1.812893e-05 0.00035931419 -0.00024889044 -0.00016481055 -388.95678 0 1511000 -388.95678 -388.95678 5.2344085e-06 4.2487309e-06 6.6092521e-06 4.8452423e-06 -388.95678 0 1511079 -388.95678 -388.95678 2.2027546e-08 2.4931847e-08 3.2491692e-08 8.6590996e-09 -388.95678 0 Loop time of 0.476779 on 1 procs for 688 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954123391 -388.956783776 -388.956783776 Force two-norm initial, final = 0.617893 6.60478e-11 Force max component initial, final = 0.578603 3.86304e-11 Final line search alpha, max atom move = 1 3.86304e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37406 | 0.37406 | 0.37406 | 0.0 | 78.46 Neigh | 0.037573 | 0.037573 | 0.037573 | 0.0 | 7.88 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 3.54 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.14 Other | | 0.04749 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511079 -388.91136 -388.91136 193.52494 100.90641 62.404711 417.26369 -388.91136 0 1511100 -388.91304 -388.91304 -18.807938 -19.328423 -18.069017 -19.026374 -388.91304 0 1511200 -388.91327 -388.91327 2.6084994 3.5019873 1.5806234 2.7428875 -388.91327 0 1511300 -388.91327 -388.91327 1.6982728 4.3053648 -1.14532 1.9347737 -388.91327 0 1511400 -388.91327 -388.91327 1.0592707 1.0860941 1.7500118 0.3417062 -388.91327 0 1511500 -388.91328 -388.91328 0.99088415 0.59830778 0.79933608 1.5750086 -388.91328 0 1511600 -388.91328 -388.91328 -0.069625963 -0.45635255 0.26099996 -0.0135253 -388.91328 0 1511700 -388.91328 -388.91328 -0.15535886 -0.24193742 -0.14665272 -0.077486441 -388.91328 0 1511800 -388.91328 -388.91328 0.0013136224 0.0022327341 0.0016422225 6.5910729e-05 -388.91328 0 1511900 -388.91328 -388.91328 -0.00012233058 -0.00023425473 -8.7674937e-05 -4.5062089e-05 -388.91328 0 1512000 -388.91328 -388.91328 -3.3811843e-07 2.3129634e-05 -1.3043767e-05 -1.1100222e-05 -388.91328 0 1512100 -388.91328 -388.91328 1.5478959e-06 1.1695603e-06 1.8270508e-06 1.6470765e-06 -388.91328 0 1512157 -388.91328 -388.91328 3.4555823e-08 7.988918e-08 -6.545318e-08 8.9231468e-08 -388.91328 0 Loop time of 0.821072 on 1 procs for 1078 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.911357289 -388.913276576 -388.913276576 Force two-norm initial, final = 0.532476 1.63878e-10 Force max component initial, final = 0.496043 1.0607e-10 Final line search alpha, max atom move = 1 1.0607e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70367 | 0.70367 | 0.70367 | 0.0 | 85.70 Neigh | 0.024263 | 0.024263 | 0.024263 | 0.0 | 2.95 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 2.77 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.11 Other | | 0.0693 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512157 -388.8822 -388.8822 141.25442 90.724739 23.813581 309.22494 -388.8822 0 1512200 -388.88317 -388.88317 -11.354727 -40.752978 3.741845 2.9469518 -388.88317 0 1512300 -388.88324 -388.88324 0.90017843 0.98587147 0.75378748 0.96087633 -388.88324 0 1512400 -388.88324 -388.88324 0.0860558 0.074255314 0.1212783 0.062633782 -388.88324 0 1512500 -388.88324 -388.88324 0.019680996 0.015615399 0.022380094 0.021047496 -388.88324 0 1512598 -388.88324 -388.88324 -6.060367e-05 -5.4072489e-05 -6.6352915e-05 -6.1385605e-05 -388.88324 0 Loop time of 0.282569 on 1 procs for 441 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.882200449 -388.883237502 -388.883237502 Force two-norm initial, final = 0.395263 1.25353e-07 Force max component initial, final = 0.367729 7.89381e-08 Final line search alpha, max atom move = 1 7.89381e-08 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22259 | 0.22259 | 0.22259 | 0.0 | 78.77 Neigh | 0.020885 | 0.020885 | 0.020885 | 0.0 | 7.39 Comm | 0.010149 | 0.010149 | 0.010149 | 0.0 | 3.59 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.14 Other | | 0.02847 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14576 Ave neighs/atom = 125.655 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512598 -388.86543 -388.86543 99.629508 79.623265 5.2128545 214.0524 -388.86543 0 1512600 -388.86547 -388.86547 -3.3848 1.9214455 7.6767803 -19.752626 -388.86547 0 1512700 -388.86589 -388.86589 -0.21881469 -0.24446183 -0.30351654 -0.10846571 -388.86589 0 1512800 -388.86589 -388.86589 0.10221322 -0.033240944 0.13153236 0.20834823 -388.86589 0 1512900 -388.86589 -388.86589 0.023021778 0.054947666 0.0189617 -0.0048440318 -388.86589 0 1513000 -388.86589 -388.86589 0.004935514 -0.071058054 0.0030229038 0.082841692 -388.86589 0 1513100 -388.86589 -388.86589 4.6474623e-05 -0.00057573386 -0.00049322734 0.0012083851 -388.86589 0 1513200 -388.86589 -388.86589 -1.8409713e-06 -5.627245e-07 -2.9680882e-06 -1.9921012e-06 -388.86589 0 1513274 -388.86589 -388.86589 4.5045209e-08 1.8510025e-07 -3.4829911e-07 2.9833449e-07 -388.86589 0 Loop time of 0.661574 on 1 procs for 676 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.865434219 -388.865893492 -388.865893492 Force two-norm initial, final = 0.277299 6.48626e-10 Force max component initial, final = 0.254614 4.14428e-10 Final line search alpha, max atom move = 1 4.14428e-10 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58365 | 0.58365 | 0.58365 | 0.0 | 88.22 Neigh | 0.014511 | 0.014511 | 0.014511 | 0.0 | 2.19 Comm | 0.015232 | 0.015232 | 0.015232 | 0.0 | 2.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.10 Other | | 0.04741 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513274 -388.86157 -388.86157 50.846977 32.398853 -1.4371417 121.57922 -388.86157 0 1513300 -388.86165 -388.86165 5.1560894 8.274288 4.8737861 2.3201941 -388.86165 0 1513400 -388.86167 -388.86167 1.2636366 1.2736054 1.2834848 1.2338196 -388.86167 0 1513500 -388.86167 -388.86167 0.17732541 0.13399117 0.18108133 0.21690372 -388.86167 0 1513600 -388.86167 -388.86167 0.024281716 0.11012082 0.0014450873 -0.03872076 -388.86167 0 1513700 -388.86167 -388.86167 -0.00038262265 -0.00046829793 -0.00056426095 -0.00011530906 -388.86167 0 1513800 -388.86167 -388.86167 -8.5400052e-07 -3.5982354e-06 -1.0644946e-06 2.1007284e-06 -388.86167 0 1513900 -388.86167 -388.86167 4.834332e-10 -1.8062149e-09 1.2492186e-09 2.0072958e-09 -388.86167 0 1513968 -388.86167 -388.86167 -2.3039706e-09 -3.8876336e-09 -4.6579387e-09 1.6336605e-09 -388.86167 0 Loop time of 0.456266 on 1 procs for 694 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861565554 -388.861672289 -388.861672289 Force two-norm initial, final = 0.150887 8.39772e-12 Force max component initial, final = 0.144644 5.54253e-12 Final line search alpha, max atom move = 1 5.54253e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38289 | 0.38289 | 0.38289 | 0.0 | 83.92 Neigh | 0.0081859 | 0.0081859 | 0.0081859 | 0.0 | 1.79 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 3.42 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.15 Other | | 0.04879 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 24 Dangerous builds = 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 : 1513968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513968 -388.87049 -388.87049 -19.037197 -62.706302 -8.3458128 13.940524 -388.87049 0 1514000 -388.87055 -388.87055 -0.035420648 -0.1457295 0.025188798 0.014278755 -388.87055 0 1514100 -388.87055 -388.87055 -0.069253095 -0.046996385 0.076491206 -0.2372541 -388.87055 0 1514200 -388.87055 -388.87055 -0.023185881 -0.0033181449 -0.028088653 -0.038150845 -388.87055 0 1514300 -388.87055 -388.87055 -0.0023702963 0.0039535073 -0.015796163 0.004731767 -388.87055 0 1514400 -388.87055 -388.87055 6.8672556e-05 7.0891134e-05 7.0543038e-05 6.4583497e-05 -388.87055 0 1514418 -388.87055 -388.87055 9.4211895e-07 -4.858257e-06 -2.5503833e-06 1.0234997e-05 -388.87055 0 Loop time of 0.294323 on 1 procs for 450 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870490017 -388.87054658 -388.87054658 Force two-norm initial, final = 0.0822814 4.79528e-08 Force max component initial, final = 0.0746096 1.21768e-08 Final line search alpha, max atom move = 1 1.21768e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25039 | 0.25039 | 0.25039 | 0.0 | 85.07 Neigh | 0.0024409 | 0.0024409 | 0.0024409 | 0.0 | 0.83 Comm | 0.0093374 | 0.0093374 | 0.0093374 | 0.0 | 3.17 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.14 Other | | 0.03166 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14623 ave 14623 max 14623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14623 Ave neighs/atom = 126.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514418 -388.89093 -388.89093 -50.319331 -70.826919 -17.446477 -62.684597 -388.89093 0 1514500 -388.89119 -388.89119 0.58743653 0.41734719 2.1804058 -0.83544339 -388.89119 0 1514600 -388.89119 -388.89119 -0.00071696561 -0.0071390369 0.018833505 -0.013845365 -388.89119 0 1514700 -388.89119 -388.89119 0.0093793125 0.0031154057 0.02371404 0.0013084924 -388.89119 0 1514800 -388.89119 -388.89119 -1.5069609e-05 0.00021302433 0.00015234579 -0.00041057896 -388.89119 0 1514900 -388.89119 -388.89119 -2.0806782e-07 -1.531587e-06 1.1757866e-06 -2.6840304e-07 -388.89119 0 1515000 -388.89119 -388.89119 -6.6738339e-10 -9.0810242e-11 -2.1012077e-09 1.8986774e-10 -388.89119 0 1515042 -388.89119 -388.89119 3.0293945e-10 7.2350586e-10 5.4862346e-10 -3.6331096e-10 -388.89119 0 Loop time of 0.424682 on 1 procs for 624 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.890928822 -388.891191537 -388.891191537 Force two-norm initial, final = 0.128866 1.47248e-12 Force max component initial, final = 0.0842691 8.6083e-13 Final line search alpha, max atom move = 1 8.6083e-13 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36054 | 0.36054 | 0.36054 | 0.0 | 84.90 Neigh | 0.0070379 | 0.0070379 | 0.0070379 | 0.0 | 1.66 Comm | 0.013204 | 0.013204 | 0.013204 | 0.0 | 3.11 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.13 Other | | 0.04321 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1515042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515042 -388.92263 -388.92263 -92.195546 -82.426459 -38.781303 -155.37887 -388.92263 0 1515100 -388.92332 -388.92332 1.4631797 2.9333521 -0.58702837 2.0432154 -388.92332 0 1515200 -388.92333 -388.92333 0.8643359 0.82555042 0.14962018 1.6178371 -388.92333 0 1515300 -388.92333 -388.92333 -0.61411296 0.081907256 -0.39592529 -1.5283208 -388.92333 0 1515400 -388.92333 -388.92333 -1.4657413 -1.6728394 -1.5847145 -1.13967 -388.92333 0 1515500 -388.92333 -388.92333 0.22739446 0.19298839 0.45872414 0.030470835 -388.92333 0 1515600 -388.92333 -388.92333 -0.015098434 -0.31736267 0.13599101 0.13607635 -388.92333 0 1515700 -388.92333 -388.92333 -0.18205377 -0.19757975 -0.20419621 -0.14438535 -388.92333 0 1515800 -388.92333 -388.92333 0.00084295134 0.00037795273 -3.7646492e-05 0.0021885478 -388.92333 0 1515869 -388.92333 -388.92333 -0.00048501261 -0.00048057501 -0.00054379861 -0.0004306642 -388.92333 0 Loop time of 0.716617 on 1 procs for 827 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922631032 -388.923329923 -388.923329923 Force two-norm initial, final = 0.232468 1.09036e-06 Force max component initial, final = 0.184851 6.46802e-07 Final line search alpha, max atom move = 1 6.46802e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57317 | 0.57317 | 0.57317 | 0.0 | 79.98 Neigh | 0.018962 | 0.018962 | 0.018962 | 0.0 | 2.65 Comm | 0.018347 | 0.018347 | 0.018347 | 0.0 | 2.56 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.11 Other | | 0.1052 | | | 14.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515869 -388.9665 -388.9665 -134.82102 -91.759383 -65.020402 -247.68328 -388.9665 0 1515900 -388.96775 -388.96775 -34.752156 -61.540091 -28.288307 -14.428071 -388.96775 0 1516000 -388.96781 -388.96781 4.7797557 8.049231 6.6169096 -0.32687345 -388.96781 0 1516100 -388.96782 -388.96782 1.2411061 0.82711704 3.1581223 -0.26192091 -388.96782 0 1516200 -388.96782 -388.96782 1.340018 0.36530337 2.3672357 1.2875148 -388.96782 0 1516300 -388.96782 -388.96782 1.0978474 1.0549645 1.0363352 1.2022424 -388.96782 0 1516400 -388.96782 -388.96782 0.38771006 0.48746388 -0.02241146 0.69807776 -388.96782 0 1516500 -388.96782 -388.96782 0.6586177 0.33287798 0.91126091 0.73171423 -388.96782 0 1516600 -388.96782 -388.96782 0.92539527 0.47048148 1.2315491 1.0741552 -388.96782 0 1516700 -388.96782 -388.96782 0.00023254343 0.0016905793 -0.001549708 0.00055675903 -388.96782 0 1516800 -388.96782 -388.96782 -2.4438513e-08 -2.5943573e-08 -5.5297584e-09 -4.1842209e-08 -388.96782 0 1516900 -388.96782 -388.96782 7.4985407e-09 1.412478e-08 5.9431771e-09 2.4276651e-09 -388.96782 0 1516915 -388.96782 -388.96782 2.5988653e-09 -1.2348779e-08 3.1346781e-08 -1.1201406e-08 -388.96782 0 Loop time of 1.03755 on 1 procs for 1046 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966502566 -388.967822781 -388.967822781 Force two-norm initial, final = 0.344658 4.35758e-11 Force max component initial, final = 0.294615 3.72753e-11 Final line search alpha, max atom move = 1 3.72753e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86162 | 0.86162 | 0.86162 | 0.0 | 83.04 Neigh | 0.066375 | 0.066375 | 0.066375 | 0.0 | 6.40 Comm | 0.023494 | 0.023494 | 0.023494 | 0.0 | 2.26 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.09 Other | | 0.0849 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 97 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516915 -389.02173 -389.02173 -168.64202 -103.42292 -87.420276 -315.08288 -389.02173 0 1517000 -389.02366 -389.02366 -3.3011657 -9.1191339 0.45181637 -1.2361796 -389.02366 0 1517100 -389.02367 -389.02367 -0.66181159 -2.5642109 2.4370886 -1.8583125 -389.02367 0 1517200 -389.02368 -389.02368 -0.80877638 -0.68391008 0.52976807 -2.2721871 -389.02368 0 1517300 -389.02368 -389.02368 0.28487987 1.187578 -0.0055684839 -0.32736994 -389.02368 0 1517400 -389.02368 -389.02368 -0.010611188 -0.079360133 0.23539544 -0.18786887 -389.02368 0 1517409 -389.02368 -389.02368 -0.033132446 -0.030258249 -0.055726005 -0.013413084 -389.02368 0 Loop time of 0.530223 on 1 procs for 494 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0217258 -389.023681364 -389.023681364 Force two-norm initial, final = 0.432527 9.18633e-05 Force max component initial, final = 0.374694 6.62471e-05 Final line search alpha, max atom move = 1 6.62471e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40995 | 0.40995 | 0.40995 | 0.0 | 77.32 Neigh | 0.024433 | 0.024433 | 0.024433 | 0.0 | 4.61 Comm | 0.011974 | 0.011974 | 0.011974 | 0.0 | 2.26 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.09 Other | | 0.08329 | | | 15.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517409 -389.08601 -389.08601 -232.32282 -145.14154 -108.62806 -443.19887 -389.08601 0 1517500 -389.0891 -389.0891 -13.517725 8.5423764 -9.1226216 -39.97293 -389.0891 0 1517600 -389.08913 -389.08913 -5.3919286 -0.70156091 -8.5359069 -6.9383181 -389.08913 0 1517700 -389.08913 -389.08913 -3.0574792 -5.7966412 -2.6907774 -0.68501904 -389.08913 0 1517800 -389.08914 -389.08914 0.015359022 0.12172385 -0.10489521 0.029248422 -389.08914 0 1517900 -389.08914 -389.08914 0.005760725 -0.0001161734 0.13654043 -0.11914208 -389.08914 0 1517980 -389.08914 -389.08914 -0.00062140178 -0.00054920761 -0.0039535512 0.0026385534 -389.08914 0 Loop time of 0.770737 on 1 procs for 571 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.086014252 -389.089141161 -389.089141161 Force two-norm initial, final = 0.594789 5.72318e-06 Force max component initial, final = 0.526894 4.69796e-06 Final line search alpha, max atom move = 1 4.69796e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60794 | 0.60794 | 0.60794 | 0.0 | 78.88 Neigh | 0.058213 | 0.058213 | 0.058213 | 0.0 | 7.55 Comm | 0.023723 | 0.023723 | 0.023723 | 0.0 | 3.08 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.004462 | 0.004462 | 0.004462 | 0.0 | 0.58 Other | | 0.07631 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517980 -389.1574 -389.1574 -240.41189 -127.75118 -88.84911 -504.63538 -389.1574 0 1518000 -389.16055 -389.16055 -30.368456 -59.856565 -7.4348556 -23.813947 -389.16055 0 1518100 -389.16101 -389.16101 4.0465522 5.4980652 5.2022929 1.4392984 -389.16101 0 1518200 -389.16102 -389.16102 4.5438328 5.4640574 2.9336624 5.2337787 -389.16102 0 1518300 -389.16103 -389.16103 2.6130871 4.5883972 1.201992 2.0488719 -389.16103 0 1518400 -389.16105 -389.16105 -1.2801591 -2.3948665 -0.70075634 -0.74485442 -389.16105 0 1518500 -389.16105 -389.16105 -1.2874664 -0.31743603 -1.691464 -1.8534993 -389.16105 0 1518600 -389.16105 -389.16105 -0.52895447 -0.6908042 -0.45327361 -0.4427856 -389.16105 0 1518700 -389.16105 -389.16105 0.0024686596 0.00058479557 -0.039418125 0.046239308 -389.16105 0 1518800 -389.16105 -389.16105 0.026961222 0.010946068 0.035168015 0.034769583 -389.16105 0 1518900 -389.16105 -389.16105 0.00023208289 0.00033711163 0.0002046793 0.00015445775 -389.16105 0 1518927 -389.16105 -389.16105 0.00010093826 0.00010849282 8.4365654e-05 0.00010995632 -389.16105 0 Loop time of 1.37758 on 1 procs for 947 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.157404302 -389.16105001 -389.16105001 Force two-norm initial, final = 0.65426 2.40131e-07 Force max component initial, final = 0.599688 1.3068e-07 Final line search alpha, max atom move = 1 1.3068e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1479 | 1.1479 | 1.1479 | 0.0 | 83.33 Neigh | 0.0548 | 0.0548 | 0.0548 | 0.0 | 3.98 Comm | 0.071037 | 0.071037 | 0.071037 | 0.0 | 5.16 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.07 Other | | 0.1027 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518927 -389.22894 -389.22894 -235.20792 -117.53046 -56.792619 -531.3007 -389.22894 0 1519000 -389.23273 -389.23273 5.0301371 4.8261536 5.3622722 4.9019854 -389.23273 0 1519100 -389.23278 -389.23278 -0.044785269 -0.018731596 -0.30861904 0.19299483 -389.23278 0 1519200 -389.23278 -389.23278 0.43298135 0.54020009 0.30666958 0.45207437 -389.23278 0 1519300 -389.23278 -389.23278 0.026208462 0.029949219 0.022914287 0.02576188 -389.23278 0 1519325 -389.23278 -389.23278 0.0035754294 0.02446423 -0.041731289 0.027993347 -389.23278 0 Loop time of 0.359201 on 1 procs for 398 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22893896 -389.232775691 -389.232775691 Force two-norm initial, final = 0.676495 7.72172e-05 Force max component initial, final = 0.63112 4.95467e-05 Final line search alpha, max atom move = 1 4.95467e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2595 | 0.2595 | 0.2595 | 0.0 | 72.24 Neigh | 0.063969 | 0.063969 | 0.063969 | 0.0 | 17.81 Comm | 0.0099554 | 0.0099554 | 0.0099554 | 0.0 | 2.77 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.09 Other | | 0.02537 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 88 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519325 -389.29378 -389.29378 -217.94434 -99.872186 -28.48899 -525.47183 -389.29378 0 1519400 -389.29736 -389.29736 4.4693637 9.0739681 2.364536 1.969587 -389.29736 0 1519500 -389.29739 -389.29739 1.4149637 2.480384 1.4471648 0.31734237 -389.29739 0 1519600 -389.29739 -389.29739 1.0941106 0.12365034 1.0940037 2.0646779 -389.29739 0 1519700 -389.29739 -389.29739 -1.1346875 -1.5550298 -0.64313012 -1.2059027 -389.29739 0 1519800 -389.29739 -389.29739 -0.031536659 -0.018746625 -0.0051258382 -0.070737514 -389.29739 0 1519900 -389.29739 -389.29739 0.0035340167 -0.020792127 0.016265361 0.015128816 -389.29739 0 1520000 -389.29739 -389.29739 -0.00024895544 0.00025444853 -0.0005246898 -0.00047662505 -389.29739 0 1520100 -389.29739 -389.29739 1.5407146e-08 3.8906048e-07 -4.2386256e-07 8.1023513e-08 -389.29739 0 1520176 -389.29739 -389.29739 -3.3159724e-09 -4.9617269e-09 -4.2508365e-09 -7.3535386e-10 -389.29739 0 Loop time of 0.768623 on 1 procs for 851 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 = -389.293779171 -389.297390008 -389.297390008 Force two-norm initial, final = 0.660406 1.65879e-11 Force max component initial, final = 0.623952 5.88889e-12 Final line search alpha, max atom move = 1 5.88889e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63692 | 0.63692 | 0.63692 | 0.0 | 82.87 Neigh | 0.017258 | 0.017258 | 0.017258 | 0.0 | 2.25 Comm | 0.017746 | 0.017746 | 0.017746 | 0.0 | 2.31 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.10 Other | | 0.09575 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520176 -389.34509 -389.34509 -205.4187 -107.73122 -16.024992 -492.49987 -389.34509 0 1520200 -389.34782 -389.34782 -2.677868 -0.45092263 -4.5152194 -3.0674618 -389.34782 0 1520300 -389.34822 -389.34822 4.6994391 5.3003725 4.8164965 3.9814483 -389.34822 0 1520400 -389.34822 -389.34822 -0.034828331 -0.037328303 -0.047733572 -0.019423119 -389.34822 0 1520500 -389.34822 -389.34822 -0.34673178 -0.44978611 -0.43709328 -0.15331593 -389.34822 0 1520600 -389.34822 -389.34822 0.0018490513 -0.0058429933 -0.0016095237 0.012999671 -389.34822 0 1520700 -389.34822 -389.34822 1.518436e-05 2.5056779e-05 1.3681737e-05 6.8145661e-06 -389.34822 0 1520800 -389.34822 -389.34822 9.143118e-08 1.4586315e-06 8.3289038e-07 -2.0172283e-06 -389.34822 0 1520900 -389.34822 -389.34822 6.4805473e-09 7.4375991e-09 3.5846341e-09 8.4194088e-09 -389.34822 0 1521000 -389.34822 -389.34822 5.6822096e-13 -9.0459119e-10 6.6303491e-10 2.4326095e-10 -389.34822 0 1521003 -389.34822 -389.34822 8.2623469e-10 5.9607791e-10 1.2551933e-10 1.7571068e-09 -389.34822 0 Loop time of 0.613898 on 1 procs for 827 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345089151 -389.348220673 -389.348220673 Force two-norm initial, final = 0.619527 5.20366e-12 Force max component initial, final = 0.584588 2.08615e-12 Final line search alpha, max atom move = 1 2.08615e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52209 | 0.52209 | 0.52209 | 0.0 | 85.04 Neigh | 0.017619 | 0.017619 | 0.017619 | 0.0 | 2.87 Comm | 0.01787 | 0.01787 | 0.01787 | 0.0 | 2.91 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.12 Other | | 0.05542 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521003 -389.37525 -389.37525 -135.12039 -88.915483 7.760582 -324.20628 -389.37525 0 1521100 -389.37627 -389.37627 -23.764072 -44.580758 -4.09478 -22.616679 -389.37627 0 1521200 -389.37629 -389.37629 1.1062141 2.3975351 -0.2440441 1.1651512 -389.37629 0 1521300 -389.37629 -389.37629 0.41466008 0.64636244 0.10036379 0.497254 -389.37629 0 1521400 -389.37629 -389.37629 0.004978966 0.0002320304 0.0030412415 0.011663626 -389.37629 0 1521500 -389.37629 -389.37629 -0.0010262951 -0.0011735446 -0.00089962112 -0.0010057198 -389.37629 0 1521600 -389.37629 -389.37629 -1.228327e-05 -4.7334864e-06 -1.3803391e-05 -1.8312933e-05 -389.37629 0 1521672 -389.37629 -389.37629 -2.4488634e-07 -2.8956324e-07 -1.5594462e-07 -2.8915115e-07 -389.37629 0 Loop time of 0.576392 on 1 procs for 669 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375251795 -389.376288825 -389.376288825 Force two-norm initial, final = 0.409608 5.53575e-10 Force max component initial, final = 0.384691 3.43499e-10 Final line search alpha, max atom move = 1 3.43499e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42729 | 0.42729 | 0.42729 | 0.0 | 74.13 Neigh | 0.049217 | 0.049217 | 0.049217 | 0.0 | 8.54 Comm | 0.028023 | 0.028023 | 0.028023 | 0.0 | 4.86 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.11 Other | | 0.07111 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521672 -389.36825 -389.36825 35.223822 6.2963669 48.857115 50.517983 -389.36825 0 1521700 -389.3684 -389.3684 -0.21646368 -0.039188459 -0.48629974 -0.12390283 -389.3684 0 1521800 -389.3684 -389.3684 -0.82988464 -0.33057366 -1.1152875 -1.0437928 -389.3684 0 1521900 -389.3684 -389.3684 -0.68370761 -0.82988679 -0.54673315 -0.67450289 -389.3684 0 1522000 -389.3684 -389.3684 -0.17167728 -0.079634281 -0.2324579 -0.20293965 -389.3684 0 1522100 -389.3684 -389.3684 -0.019196573 -0.015962398 -0.028765214 -0.012862105 -389.3684 0 1522198 -389.3684 -389.3684 -0.00096292883 0.00014061594 -0.00098767504 -0.0020417274 -389.3684 0 Loop time of 0.492626 on 1 procs for 526 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368245656 -389.368396888 -389.368396888 Force two-norm initial, final = 0.0975331 3.36392e-06 Force max component initial, final = 0.059931 2.4222e-06 Final line search alpha, max atom move = 1 2.4222e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42421 | 0.42421 | 0.42421 | 0.0 | 86.11 Neigh | 0.0050352 | 0.0050352 | 0.0050352 | 0.0 | 1.02 Comm | 0.011563 | 0.011563 | 0.011563 | 0.0 | 2.35 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.11 Other | | 0.05118 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1522198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522198 -389.32219 -389.32219 214.14554 131.54726 90.299229 420.59014 -389.32219 0 1522200 -389.32237 -389.32237 3.0538578 45.79722 68.271972 -104.90762 -389.32237 0 1522300 -389.32492 -389.32492 -0.91016507 -0.857177 -4.2989024 2.4255842 -389.32492 0 1522400 -389.32492 -389.32492 0.288227 0.34389515 -0.18895518 0.70974102 -389.32492 0 1522500 -389.32492 -389.32492 0.047052676 0.061714005 0.014118595 0.065325427 -389.32492 0 1522600 -389.32492 -389.32492 -0.013347346 0.027309009 0.0032147372 -0.070565783 -389.32492 0 1522700 -389.32492 -389.32492 -1.3387768e-05 -4.8710181e-05 -6.4422439e-07 9.1910999e-06 -389.32492 0 1522800 -389.32492 -389.32492 9.7243412e-07 1.0789681e-06 8.3686951e-07 1.0014647e-06 -389.32492 0 1522896 -389.32492 -389.32492 -1.0560426e-08 -9.1515039e-09 -6.985265e-09 -1.5544509e-08 -389.32492 0 Loop time of 0.722306 on 1 procs for 698 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322193096 -389.324924249 -389.324924249 Force two-norm initial, final = 0.566613 2.42042e-11 Force max component initial, final = 0.498979 1.84403e-11 Final line search alpha, max atom move = 1 1.84403e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61076 | 0.61076 | 0.61076 | 0.0 | 84.56 Neigh | 0.025914 | 0.025914 | 0.025914 | 0.0 | 3.59 Comm | 0.028985 | 0.028985 | 0.028985 | 0.0 | 4.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.09 Other | | 0.05586 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522896 -389.2485 -389.2485 257.32254 146.59933 84.094448 541.27384 -389.2485 0 1522900 -389.25126 -389.25126 -191.89413 -396.7993 -585.55902 406.67593 -389.25126 0 1523000 -389.25292 -389.25292 -1.6665777 -1.8190443 0.79397906 -3.9746678 -389.25292 0 1523100 -389.25292 -389.25292 -1.0947057 -1.8967929 -0.22673615 -1.1605881 -389.25292 0 1523200 -389.25293 -389.25293 -1.0338298 -2.537559 -0.50389665 -0.06003376 -389.25293 0 1523300 -389.25293 -389.25293 -0.033836206 -0.13399738 0.17915906 -0.14667029 -389.25293 0 1523400 -389.25293 -389.25293 -0.012830373 -0.012366074 -0.0030572248 -0.02306782 -389.25293 0 1523500 -389.25293 -389.25293 -2.8324776e-05 -1.3533785e-07 -2.521168e-06 -8.2317822e-05 -389.25293 0 1523600 -389.25293 -389.25293 -5.6996385e-08 2.1453762e-05 -2.8758428e-05 7.1336774e-06 -389.25293 0 1523700 -389.25293 -389.25293 -4.4797264e-09 -1.2790845e-07 -1.5459256e-07 2.6906183e-07 -389.25293 0 1523800 -389.25293 -389.25293 4.4918373e-09 9.686562e-09 5.8992881e-10 3.1990211e-09 -389.25293 0 1523880 -389.25293 -389.25293 1.086284e-09 1.535062e-09 1.608901e-09 1.1488893e-10 -389.25293 0 Loop time of 1.45156 on 1 procs for 984 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24850097 -389.252925744 -389.252925744 Force two-norm initial, final = 0.717497 2.78516e-12 Force max component initial, final = 0.642332 1.90987e-12 Final line search alpha, max atom move = 1 1.90987e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2648 | 1.2648 | 1.2648 | 0.0 | 87.13 Neigh | 0.041445 | 0.041445 | 0.041445 | 0.0 | 2.86 Comm | 0.039329 | 0.039329 | 0.039329 | 0.0 | 2.71 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.07 Other | | 0.1048 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523880 -389.15548 -389.15548 290.91548 137.89746 86.502552 648.34643 -389.15548 0 1523900 -389.16074 -389.16074 -7.1375476 -27.405139 -6.8323445 12.82484 -389.16074 0 1524000 -389.16126 -389.16126 -1.6483185 -1.7634436 -2.2534252 -0.92808669 -389.16126 0 1524100 -389.16127 -389.16127 -0.8065427 -1.1175351 -0.35504524 -0.94704771 -389.16127 0 1524200 -389.16127 -389.16127 -0.37181852 -0.20268764 -0.50716304 -0.40560489 -389.16127 0 1524300 -389.16127 -389.16127 0.0037355742 0.080673026 -0.10139868 0.031932372 -389.16127 0 1524400 -389.16127 -389.16127 -0.00087564959 -0.0018884832 0.00030947353 -0.0010479391 -389.16127 0 1524500 -389.16127 -389.16127 -5.3163477e-06 2.7256908e-06 -8.7380853e-07 -1.7800925e-05 -389.16127 0 1524600 -389.16127 -389.16127 -7.3261491e-08 -1.8195943e-06 1.3375515e-06 2.6225836e-07 -389.16127 0 1524700 -389.16127 -389.16127 -2.8153463e-09 -3.7659567e-09 -1.9106689e-09 -2.7694134e-09 -389.16127 0 1524766 -389.16127 -389.16127 -3.0878987e-09 -5.5792937e-09 1.707895e-10 -3.8551918e-09 -389.16127 0 Loop time of 0.97274 on 1 procs for 886 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.155484407 -389.161265949 -389.161265949 Force two-norm initial, final = 0.841364 8.59887e-12 Force max component initial, final = 0.769648 6.62671e-12 Final line search alpha, max atom move = 1 6.62671e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77273 | 0.77273 | 0.77273 | 0.0 | 79.44 Neigh | 0.04953 | 0.04953 | 0.04953 | 0.0 | 5.09 Comm | 0.042861 | 0.042861 | 0.042861 | 0.0 | 4.41 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.10 Other | | 0.1064 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524766 -389.05292 -389.05292 321.15574 145.19408 91.081874 727.19127 -389.05292 0 1524800 -389.05948 -389.05948 -143.88728 -163.83063 -204.30982 -63.521378 -389.05948 0 1524900 -389.05982 -389.05982 -0.099868896 -0.92636107 -0.30889896 0.93565334 -389.05982 0 1525000 -389.05982 -389.05982 -0.66838741 -0.42630307 0.087695326 -1.6665545 -389.05982 0 1525100 -389.05982 -389.05982 -0.093041478 0.064362588 -0.47792769 0.13444067 -389.05982 0 1525200 -389.05982 -389.05982 -0.15916287 -0.13778617 -0.34023112 0.0005286743 -389.05982 0 1525300 -389.05982 -389.05982 -0.031416671 0.022303989 -0.034121252 -0.082432749 -389.05982 0 1525365 -389.05982 -389.05982 0.0051820951 0.014513563 0.017588864 -0.016556142 -389.05982 0 Loop time of 0.45311 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052923079 -389.059823274 -389.059823274 Force two-norm initial, final = 0.935125 3.70499e-05 Force max component initial, final = 0.863588 2.08985e-05 Final line search alpha, max atom move = 1 2.08985e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36275 | 0.36275 | 0.36275 | 0.0 | 80.06 Neigh | 0.026534 | 0.026534 | 0.026534 | 0.0 | 5.86 Comm | 0.015732 | 0.015732 | 0.015732 | 0.0 | 3.47 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.15 Other | | 0.04731 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525365 -388.95067 -388.95067 374.95362 207.54975 122.72746 794.58365 -388.95067 0 1525400 -388.95813 -388.95813 39.822277 104.61313 -11.663752 26.517458 -388.95813 0 1525500 -388.95858 -388.95858 0.29295682 0.053428744 -1.9539863 2.779428 -388.95858 0 1525600 -388.95859 -388.95859 2.803837 2.7583662 4.3109991 1.3421459 -388.95859 0 1525700 -388.95859 -388.95859 0.78491661 -0.019494334 1.2585039 1.1157403 -388.95859 0 1525800 -388.95859 -388.95859 0.24283469 1.0363493 -0.012068806 -0.29577638 -388.95859 0 1525900 -388.95859 -388.95859 0.1110369 0.27396582 -0.076495963 0.13564083 -388.95859 0 1526000 -388.95859 -388.95859 0.036914353 0.021685133 0.050418638 0.038639288 -388.95859 0 1526100 -388.95859 -388.95859 -0.0064158187 -0.0056366563 -0.0061400557 -0.0074707442 -388.95859 0 1526200 -388.95859 -388.95859 7.7992386e-06 -0.00026810184 -8.8928259e-05 0.00038042782 -388.95859 0 1526300 -388.95859 -388.95859 4.3595213e-07 8.1522507e-07 2.5232863e-07 2.4030267e-07 -388.95859 0 1526400 -388.95859 -388.95859 -4.1525055e-08 -3.5548803e-08 -6.1336011e-08 -2.7690351e-08 -388.95859 0 1526404 -388.95859 -388.95859 -1.4774315e-08 -3.9293966e-09 -7.5351571e-10 -3.9640032e-08 -388.95859 0 Loop time of 1.20262 on 1 procs for 1039 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950668339 -388.958589078 -388.958589078 Force two-norm initial, final = 1.03199 4.75578e-11 Force max component initial, final = 0.944077 4.70937e-11 Final line search alpha, max atom move = 1 4.70937e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 85.84 Neigh | 0.023035 | 0.023035 | 0.023035 | 0.0 | 1.92 Comm | 0.036659 | 0.036659 | 0.036659 | 0.0 | 3.05 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.09 Other | | 0.1094 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526404 -388.85738 -388.85738 384.20594 241.5444 128.37655 782.69687 -388.85738 0 1526500 -388.86505 -388.86505 -29.640092 -92.197932 19.35174 -16.074084 -388.86505 0 1526600 -388.86511 -388.86511 -0.93737198 -0.34470283 -2.0598144 -0.40759873 -388.86511 0 1526700 -388.86511 -388.86511 -1.2595582 0.21485422 -1.6792183 -2.3143106 -388.86511 0 1526800 -388.86511 -388.86511 0.53452296 0.58344274 0.5624355 0.45769064 -388.86511 0 1526900 -388.86511 -388.86511 0.059988176 -0.080275353 0.20223803 0.058001852 -388.86511 0 1527000 -388.86511 -388.86511 -0.043687965 -0.050836153 -0.11149927 0.031271532 -388.86511 0 1527100 -388.86511 -388.86511 -0.20232221 -0.24820302 -0.34909225 -0.0096713698 -388.86511 0 1527200 -388.86511 -388.86511 -3.4246741e-06 0.0023933392 -0.00066776608 -0.0017358471 -388.86511 0 1527300 -388.86511 -388.86511 -5.4605735e-06 -4.7799053e-06 -7.0207718e-06 -4.5810435e-06 -388.86511 0 1527396 -388.86511 -388.86511 -1.3071404e-09 3.8869027e-09 -7.7593344e-10 -7.0323904e-09 -388.86511 0 Loop time of 0.6701 on 1 procs for 992 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.857375786 -388.865109027 -388.865109027 Force two-norm initial, final = 1.02625 1.18915e-11 Force max component initial, final = 0.930517 8.3601e-12 Final line search alpha, max atom move = 1 8.3601e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54008 | 0.54008 | 0.54008 | 0.0 | 80.60 Neigh | 0.038734 | 0.038734 | 0.038734 | 0.0 | 5.78 Comm | 0.02304 | 0.02304 | 0.02304 | 0.0 | 3.44 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.14 Other | | 0.06717 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527396 -388.77725 -388.77725 361.69789 241.17142 117.74471 726.17755 -388.77725 0 1527400 -388.78073 -388.78073 -236.35252 -580.62812 -645.46461 517.03518 -388.78073 0 1527500 -388.78429 -388.78429 -1.6983804 -3.4572832 -0.5888349 -1.0490232 -388.78429 0 1527600 -388.7843 -388.7843 0.047819361 0.030351817 -0.047602593 0.16070886 -388.7843 0 1527700 -388.7843 -388.7843 0.00018427904 0.0011838463 -0.00058327011 -4.7739029e-05 -388.7843 0 1527800 -388.7843 -388.7843 -1.2006276e-06 -2.8084072e-06 3.0856716e-07 -1.1020427e-06 -388.7843 0 1527900 -388.7843 -388.7843 3.5108697e-08 1.6472138e-07 -1.8648389e-08 -4.0746902e-08 -388.7843 0 1527965 -388.7843 -388.7843 -1.5883625e-09 1.4443759e-09 -2.6868631e-09 -3.5226002e-09 -388.7843 0 Loop time of 0.401283 on 1 procs for 569 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.777249335 -388.784295266 -388.784295266 Force two-norm initial, final = 0.955973 7.4052e-12 Force max component initial, final = 0.863889 4.19044e-12 Final line search alpha, max atom move = 1 4.19044e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32135 | 0.32135 | 0.32135 | 0.0 | 80.08 Neigh | 0.025278 | 0.025278 | 0.025278 | 0.0 | 6.30 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.47 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.14 Other | | 0.04005 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527965 -388.71386 -388.71386 317.55301 228.03921 93.902044 630.71777 -388.71386 0 1528000 -388.71923 -388.71923 -14.193946 -6.7823327 -24.030614 -11.768891 -388.71923 0 1528100 -388.7196 -388.7196 -3.6130878 -2.707465 -7.7918797 -0.33991869 -388.7196 0 1528200 -388.7196 -388.7196 -0.30894904 -0.23654881 -0.50207998 -0.18821834 -388.7196 0 1528300 -388.7196 -388.7196 -0.20944838 -0.2586425 -0.2020647 -0.16763793 -388.7196 0 1528400 -388.7196 -388.7196 -0.006655814 0.0097049658 -0.016708517 -0.012963891 -388.7196 0 1528500 -388.7196 -388.7196 -0.0050104857 -0.0058303503 -0.004570872 -0.0046302348 -388.7196 0 1528600 -388.7196 -388.7196 -8.5045111e-05 -9.0635106e-05 -7.8029758e-05 -8.6470469e-05 -388.7196 0 1528700 -388.7196 -388.7196 -1.40658e-07 -1.4127511e-07 -1.5115632e-07 -1.2954257e-07 -388.7196 0 1528772 -388.7196 -388.7196 -6.8397351e-10 1.2326226e-09 -8.3720473e-10 -2.4473384e-09 -388.7196 0 Loop time of 1.08868 on 1 procs for 807 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.713862694 -388.719600605 -388.719600605 Force two-norm initial, final = 0.835143 6.69139e-12 Force max component initial, final = 0.750829 2.91322e-12 Final line search alpha, max atom move = 1 2.91322e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93675 | 0.93675 | 0.93675 | 0.0 | 86.04 Neigh | 0.019783 | 0.019783 | 0.019783 | 0.0 | 1.82 Comm | 0.043386 | 0.043386 | 0.043386 | 0.0 | 3.99 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.07 Other | | 0.0878 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528772 -388.66685 -388.66685 262.72202 226.06874 59.447703 502.64961 -388.66685 0 1528800 -388.67046 -388.67046 3.604621 13.658291 -11.065722 8.2212941 -388.67046 0 1528900 -388.67092 -388.67092 -1.401746 -0.84746573 0.49829527 -3.8560677 -388.67092 0 1529000 -388.67092 -388.67092 0.46318164 0.15450151 1.0076065 0.22743696 -388.67092 0 1529100 -388.67092 -388.67092 0.64331718 1.5630781 0.032657918 0.33421549 -388.67092 0 1529200 -388.67092 -388.67092 0.0025171559 0.0029511574 0.0070287618 -0.0024284516 -388.67092 0 1529300 -388.67092 -388.67092 0.00011269973 -0.00080427092 0.00084869407 0.00029367603 -388.67092 0 1529393 -388.67092 -388.67092 -1.6117433e-05 -1.9478579e-05 -1.4164712e-05 -1.4709009e-05 -388.67092 0 Loop time of 0.901567 on 1 procs for 621 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 = -388.666850575 -388.670921145 -388.670921145 Force two-norm initial, final = 0.682447 3.77576e-08 Force max component initial, final = 0.598744 2.32108e-08 Final line search alpha, max atom move = 1 2.32108e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73398 | 0.73398 | 0.73398 | 0.0 | 81.41 Neigh | 0.036593 | 0.036593 | 0.036593 | 0.0 | 4.06 Comm | 0.03956 | 0.03956 | 0.03956 | 0.0 | 4.39 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.07 Other | | 0.0907 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529393 -388.63594 -388.63594 210.01906 235.47494 27.527952 367.05429 -388.63594 0 1529400 -388.63746 -388.63746 4.5522987 5.1642564 42.375709 -33.883069 -388.63746 0 1529500 -388.63866 -388.63866 -0.78375541 -0.50479358 -0.23330327 -1.6131694 -388.63866 0 1529600 -388.63867 -388.63867 -0.60081995 -1.2051304 -0.26144946 -0.33587996 -388.63867 0 1529700 -388.63867 -388.63867 -0.6586804 -1.4635821 -1.0217935 0.50933444 -388.63867 0 1529800 -388.63867 -388.63867 -0.046816877 -0.058229379 -0.053280791 -0.028940461 -388.63867 0 1529900 -388.63867 -388.63867 -0.014081044 -0.0010615128 -0.010495309 -0.03068631 -388.63867 0 1530000 -388.63867 -388.63867 -0.026404072 -0.027736427 -0.03327286 -0.01820293 -388.63867 0 1530071 -388.63867 -388.63867 -0.013338079 -0.0037284403 -0.0026824495 -0.033603346 -388.63867 0 Loop time of 0.977373 on 1 procs for 678 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 = -388.635944895 -388.638668384 -388.638668384 Force two-norm initial, final = 0.53637 4.1887e-05 Force max component initial, final = 0.437464 4.00484e-05 Final line search alpha, max atom move = 1 4.00484e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82336 | 0.82336 | 0.82336 | 0.0 | 84.24 Neigh | 0.023977 | 0.023977 | 0.023977 | 0.0 | 2.45 Comm | 0.060694 | 0.060694 | 0.060694 | 0.0 | 6.21 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.07 Other | | 0.06846 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 125.517 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530071 -388.62041 -388.62041 132.71953 165.13915 5.2657691 227.75367 -388.62041 0 1530100 -388.62142 -388.62142 2.091036 5.1286346 -0.051278783 1.1957522 -388.62142 0 1530200 -388.62162 -388.62162 0.44172553 -0.87536302 0.17914256 2.021397 -388.62162 0 1530300 -388.62162 -388.62162 -0.8111518 -0.13339744 -1.4508648 -0.84919315 -388.62162 0 1530400 -388.62162 -388.62162 -0.25683647 -0.54863732 -0.046721358 -0.17515074 -388.62162 0 1530500 -388.62162 -388.62162 -0.27378801 -0.070564009 -0.59915495 -0.15164505 -388.62162 0 1530600 -388.62162 -388.62162 -0.00025737713 -0.00034097093 -2.9424887e-06 -0.00042821796 -388.62162 0 1530638 -388.62162 -388.62162 -0.00013447718 -0.00013571544 0.00017418519 -0.00044190131 -388.62162 0 Loop time of 0.56232 on 1 procs for 567 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 = -388.620410955 -388.621618546 -388.621618546 Force two-norm initial, final = 0.343665 6.29047e-07 Force max component initial, final = 0.271578 5.26905e-07 Final line search alpha, max atom move = 1 5.26905e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43158 | 0.43158 | 0.43158 | 0.0 | 76.75 Neigh | 0.029474 | 0.029474 | 0.029474 | 0.0 | 5.24 Comm | 0.035591 | 0.035591 | 0.035591 | 0.0 | 6.33 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.12 Other | | 0.0649 | | | 11.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530638 -388.61611 -388.61611 69.396832 94.478684 -3.8364668 117.54828 -388.61611 0 1530700 -388.6164 -388.6164 -3.0197475 -0.37234779 -6.094508 -2.5923866 -388.6164 0 1530800 -388.61641 -388.61641 -0.87742486 -1.1692643 -0.63400267 -0.8290076 -388.61641 0 1530900 -388.61641 -388.61641 -0.40600946 -0.92084114 -0.49011875 0.1929315 -388.61641 0 1531000 -388.61641 -388.61641 -0.011229187 0.093614158 0.17812773 -0.30542945 -388.61641 0 1531100 -388.61641 -388.61641 0.00025065647 0.0037693101 -0.0058788084 0.0028614677 -388.61641 0 1531200 -388.61641 -388.61641 6.8949002e-06 2.6587309e-05 1.5867207e-06 -7.4893293e-06 -388.61641 0 1531300 -388.61641 -388.61641 3.4311703e-08 -9.8005595e-07 5.4523307e-07 5.3775799e-07 -388.61641 0 1531400 -388.61641 -388.61641 4.0923742e-08 3.8958826e-08 4.0374715e-08 4.3437684e-08 -388.61641 0 1531435 -388.61641 -388.61641 -1.178944e-08 -1.1838784e-08 -1.1423242e-08 -1.2106294e-08 -388.61641 0 Loop time of 0.930919 on 1 procs for 797 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616106448 -388.616414808 -388.616414808 Force two-norm initial, final = 0.182442 2.59561e-11 Force max component initial, final = 0.140219 1.44404e-11 Final line search alpha, max atom move = 1 1.44404e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77145 | 0.77145 | 0.77145 | 0.0 | 82.87 Neigh | 0.036328 | 0.036328 | 0.036328 | 0.0 | 3.90 Comm | 0.037623 | 0.037623 | 0.037623 | 0.0 | 4.04 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.10 Other | | 0.08442 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531435 -388.6202 -388.6202 -15.210745 -36.011573 -11.947139 2.326477 -388.6202 0 1531500 -388.62022 -388.62022 0.27173569 0.36184302 0.71893826 -0.26557421 -388.62022 0 1531600 -388.62022 -388.62022 0.022631768 0.0013152198 0.04274706 0.023833024 -388.62022 0 1531700 -388.62022 -388.62022 0.0044380214 0.0027770957 0.0060121065 0.0045248619 -388.62022 0 1531800 -388.62022 -388.62022 0.00050385665 -0.0036243209 0.0064088046 -0.0012729138 -388.62022 0 1531806 -388.62022 -388.62022 -2.8910527e-05 -0.0004359232 0.00017804625 0.00017114536 -388.62022 0 Loop time of 0.580257 on 1 procs for 371 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 = -388.620204431 -388.620221787 -388.620221787 Force two-norm initial, final = 0.0469153 1.00883e-06 Force max component initial, final = 0.0429659 5.20106e-07 Final line search alpha, max atom move = 1 5.20106e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45387 | 0.45387 | 0.45387 | 0.0 | 78.22 Neigh | 0.0058491 | 0.0058491 | 0.0058491 | 0.0 | 1.01 Comm | 0.010048 | 0.010048 | 0.010048 | 0.0 | 1.73 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.012684 | 0.012684 | 0.012684 | 0.0 | 2.19 Other | | 0.0977 | | | 16.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 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 : 1531806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531806 -388.6337 -388.6337 -90.594647 -129.08591 -19.613632 -123.0844 -388.6337 0 1531900 -388.63432 -388.63432 2.3799958 -0.27782917 3.3023745 4.1154419 -388.63432 0 1532000 -388.63432 -388.63432 3.3145251 4.0517333 -0.50576473 6.3976068 -388.63432 0 1532100 -388.63433 -388.63433 1.0912582 0.30129337 0.24736952 2.7251117 -388.63433 0 1532200 -388.63433 -388.63433 0.32600755 0.4020954 0.19717323 0.37875401 -388.63433 0 1532300 -388.63433 -388.63433 0.18590836 0.20861823 0.1883734 0.16073343 -388.63433 0 1532400 -388.63433 -388.63433 0.021442874 0.028677956 0.012685586 0.022965081 -388.63433 0 1532500 -388.63433 -388.63433 0.03435758 0.023022492 0.04352466 0.03652559 -388.63433 0 1532600 -388.63433 -388.63433 -3.2189134e-05 -3.271655e-05 -3.4623561e-05 -2.9227291e-05 -388.63433 0 1532646 -388.63433 -388.63433 5.6225412e-08 -3.2991511e-07 -1.3030097e-06 1.8016011e-06 -388.63433 0 Loop time of 1.18132 on 1 procs for 840 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 = -388.633699342 -388.634330886 -388.634330886 Force two-norm initial, final = 0.220335 8.20804e-09 Force max component initial, final = 0.154008 2.14943e-09 Final line search alpha, max atom move = 1 2.14943e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95065 | 0.95065 | 0.95065 | 0.0 | 80.47 Neigh | 0.052878 | 0.052878 | 0.052878 | 0.0 | 4.48 Comm | 0.05181 | 0.05181 | 0.05181 | 0.0 | 4.39 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.08 Other | | 0.1249 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 46 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 : 1532646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532646 -388.65953 -388.65953 -174.97308 -217.7941 -35.46335 -271.66178 -388.65953 0 1532700 -388.66164 -388.66164 17.743118 -1.2019271 14.690528 39.740753 -388.66164 0 1532800 -388.66177 -388.66177 -1.7100512 -0.88416682 -2.8829587 -1.3630279 -388.66177 0 1532900 -388.66177 -388.66177 -0.11071255 -0.1993277 -0.03293111 -0.099878827 -388.66177 0 1533000 -388.66177 -388.66177 -0.058923893 -0.29879413 0.1836692 -0.061646747 -388.66177 0 1533100 -388.66177 -388.66177 -0.00095831708 0.00046147018 -0.0019567487 -0.0013796727 -388.66177 0 1533200 -388.66177 -388.66177 -1.6761072e-05 8.6502262e-05 -0.00014965435 1.2868873e-05 -388.66177 0 1533300 -388.66177 -388.66177 -1.3050563e-07 -1.2690591e-07 -1.4394237e-07 -1.2066862e-07 -388.66177 0 1533400 -388.66177 -388.66177 2.3153477e-08 2.8541903e-08 1.9748272e-08 2.1170257e-08 -388.66177 0 1533445 -388.66177 -388.66177 9.4888031e-09 9.1586847e-09 1.2052403e-08 7.2553217e-09 -388.66177 0 Loop time of 1.06823 on 1 procs for 799 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.659528063 -388.66176795 -388.66176795 Force two-norm initial, final = 0.429888 2.53447e-11 Force max component initial, final = 0.32402 1.43655e-11 Final line search alpha, max atom move = 1 1.43655e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89521 | 0.89521 | 0.89521 | 0.0 | 83.80 Neigh | 0.027002 | 0.027002 | 0.027002 | 0.0 | 2.53 Comm | 0.045802 | 0.045802 | 0.045802 | 0.0 | 4.29 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.07 Other | | 0.09931 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533445 -388.70171 -388.70171 -226.1632 -244.88066 -51.584138 -382.02478 -388.70171 0 1533500 -388.70502 -388.70502 -2.3271806 1.0843682 -11.115476 3.0495655 -388.70502 0 1533600 -388.70524 -388.70524 -0.60043351 -1.1387998 -0.34170775 -0.32079298 -388.70524 0 1533700 -388.70524 -388.70524 -0.528701 -0.87160218 -0.62837667 -0.086124144 -388.70524 0 1533800 -388.70524 -388.70524 0.055286563 0.09630546 -0.10143179 0.17098601 -388.70524 0 1533900 -388.70524 -388.70524 -0.0012269277 -0.0037081116 0.011582317 -0.011554988 -388.70524 0 1534000 -388.70524 -388.70524 7.3666725e-05 -0.00036708473 0.00077416592 -0.00018608101 -388.70524 0 1534009 -388.70524 -388.70524 -0.00018648775 -0.00015919356 -0.00020825335 -0.00019201635 -388.70524 0 Loop time of 0.464051 on 1 procs for 564 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.701714023 -388.705237748 -388.705237748 Force two-norm initial, final = 0.562921 4.20588e-07 Force max component initial, final = 0.455437 2.48088e-07 Final line search alpha, max atom move = 1 2.48088e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32989 | 0.32989 | 0.32989 | 0.0 | 71.09 Neigh | 0.081636 | 0.081636 | 0.081636 | 0.0 | 17.59 Comm | 0.014253 | 0.014253 | 0.014253 | 0.0 | 3.07 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.11 Other | | 0.03764 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14588 ave 14588 max 14588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14588 Ave neighs/atom = 125.759 Neighbor list builds = 136 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534009 -388.75934 -388.75934 -246.79868 -208.01787 -68.206851 -464.17132 -388.75934 0 1534100 -388.76383 -388.76383 -7.5591955 -9.1944777 -10.091233 -3.3918765 -388.76383 0 1534200 -388.76384 -388.76384 -3.4512423 -3.4208668 -0.80937072 -6.1234893 -388.76384 0 1534300 -388.76384 -388.76384 -3.5363994 -7.188885 -1.162642 -2.2576712 -388.76384 0 1534400 -388.76385 -388.76385 0.14409446 -3.0426241 4.3247558 -0.84984833 -388.76385 0 1534500 -388.76385 -388.76385 -0.0038118302 -0.060845359 -0.018356595 0.067766463 -388.76385 0 1534600 -388.76385 -388.76385 -0.00021161974 -0.0019388314 0.0017231917 -0.00041921953 -388.76385 0 1534650 -388.76385 -388.76385 -0.00038192717 -0.000263193 -0.00055735858 -0.00032522992 -388.76385 0 Loop time of 0.46753 on 1 procs for 641 steps with 116 atoms 90.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.759339668 -388.763854706 -388.763854706 Force two-norm initial, final = 0.635718 8.45291e-07 Force max component initial, final = 0.55307 6.63631e-07 Final line search alpha, max atom move = 1 6.63631e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.385 | 0.385 | 0.385 | 0.0 | 82.35 Neigh | 0.020308 | 0.020308 | 0.020308 | 0.0 | 4.34 Comm | 0.013983 | 0.013983 | 0.013983 | 0.0 | 2.99 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.14 Other | | 0.0475 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14596 ave 14596 max 14596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14596 Ave neighs/atom = 125.828 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534650 -388.83143 -388.83143 -307.20702 -249.74288 -103.49179 -568.38637 -388.83143 0 1534700 -388.83709 -388.83709 -10.086498 -7.2080098 -20.60493 -2.4465542 -388.83709 0 1534800 -388.83715 -388.83715 -5.4980836 -3.021347 -3.9650161 -9.5078878 -388.83715 0 1534900 -388.83717 -388.83717 -7.965759 -11.797535 -4.7818726 -7.3178697 -388.83717 0 1535000 -388.8372 -388.8372 -5.4641103 -4.948111 -3.0613262 -8.3828937 -388.8372 0 1535100 -388.83727 -388.83727 -3.743098 -4.67243 -3.4989166 -3.0579474 -388.83727 0 1535200 -388.83727 -388.83727 1.7952016 1.9398092 1.4944409 1.9513548 -388.83727 0 1535300 -388.83727 -388.83727 0.18002208 0.012467766 0.2965198 0.23107868 -388.83727 0 1535400 -388.83727 -388.83727 -0.017934244 0.0018847293 -0.020505386 -0.035182074 -388.83727 0 1535500 -388.83727 -388.83727 -0.004088075 -0.0087461822 0.0020420881 -0.005560131 -388.83727 0 1535600 -388.83727 -388.83727 -0.0001282879 -0.00016732412 -0.0001621236 -5.5415976e-05 -388.83727 0 1535631 -388.83727 -388.83727 0.00010864167 4.758812e-05 0.00014989084 0.00012844606 -388.83727 0 Loop time of 0.992009 on 1 procs for 981 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 = -388.831432817 -388.837270496 -388.837270496 Force two-norm initial, final = 0.7792 2.48646e-07 Force max component initial, final = 0.676864 1.78369e-07 Final line search alpha, max atom move = 1 1.78369e-07 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80191 | 0.80191 | 0.80191 | 0.0 | 80.84 Neigh | 0.069345 | 0.069345 | 0.069345 | 0.0 | 6.99 Comm | 0.040943 | 0.040943 | 0.040943 | 0.0 | 4.13 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.09 Other | | 0.07871 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 174 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535631 -388.91686 -388.91686 -349.49802 -261.41708 -114.66917 -672.40782 -388.91686 0 1535700 -388.92379 -388.92379 -18.352761 -11.400804 -23.876018 -19.78146 -388.92379 0 1535800 -388.92389 -388.92389 -11.140358 -3.9682046 -15.049665 -14.403205 -388.92389 0 1535900 -388.924 -388.924 -0.23566096 -0.061250687 -0.54476559 -0.10096661 -388.924 0 1536000 -388.924 -388.924 0.017215586 0.10178255 0.040118172 -0.09025396 -388.924 0 1536100 -388.924 -388.924 0.011014338 -0.038528958 -0.0080652849 0.079637258 -388.924 0 1536200 -388.924 -388.924 0.13494719 0.13277763 0.13142537 0.14063858 -388.924 0 1536300 -388.924 -388.924 0.10489945 0.11144998 0.098883335 0.10436505 -388.924 0 1536400 -388.924 -388.924 -0.0021173319 -0.0054104136 -0.0013199154 0.00037833327 -388.924 0 1536500 -388.924 -388.924 -1.9205027e-05 0.0001655092 4.1076928e-06 -0.00022723197 -388.924 0 1536600 -388.924 -388.924 -3.051017e-06 -2.4307184e-05 -6.1575561e-06 2.1311689e-05 -388.924 0 1536700 -388.924 -388.924 -2.5066449e-08 -2.4551074e-08 -1.8037213e-08 -3.261106e-08 -388.924 0 1536800 -388.924 -388.924 -1.9390228e-08 -3.4453885e-08 -5.5491208e-09 -1.8167678e-08 -388.924 0 1536803 -388.924 -388.924 2.42616e-09 2.2668291e-09 2.9073774e-09 2.1042734e-09 -388.924 0 Loop time of 1.72145 on 1 procs for 1172 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 = -388.916864796 -388.923999752 -388.923999752 Force two-norm initial, final = 0.902045 7.5261e-12 Force max component initial, final = 0.800251 3.45742e-12 Final line search alpha, max atom move = 1 3.45742e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3634 | 1.3634 | 1.3634 | 0.0 | 79.20 Neigh | 0.084599 | 0.084599 | 0.084599 | 0.0 | 4.91 Comm | 0.030028 | 0.030028 | 0.030028 | 0.0 | 1.74 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.07 Other | | 0.2419 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 157 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536803 -389.01416 -389.01416 -370.78187 -251.06332 -114.28108 -747.00121 -389.01416 0 1536900 -389.02209 -389.02209 12.919333 11.585395 19.926091 7.2465123 -389.02209 0 1537000 -389.0221 -389.0221 1.6157307 3.2005258 1.6168403 0.029825871 -389.0221 0 1537100 -389.02211 -389.02211 0.2476227 0.27061345 0.13539511 0.33685956 -389.02211 0 1537200 -389.02211 -389.02211 -0.025425176 -0.085592508 0.028689317 -0.019372337 -389.02211 0 1537275 -389.02211 -389.02211 -0.0080635075 -0.010080934 -0.0065559091 -0.0075536793 -389.02211 0 Loop time of 0.788523 on 1 procs for 472 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014164378 -389.02210584 -389.02210584 Force two-norm initial, final = 0.982503 1.6917e-05 Force max component initial, final = 0.888435 1.19819e-05 Final line search alpha, max atom move = 1 1.19819e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57987 | 0.57987 | 0.57987 | 0.0 | 73.54 Neigh | 0.10546 | 0.10546 | 0.10546 | 0.0 | 13.37 Comm | 0.050894 | 0.050894 | 0.050894 | 0.0 | 6.45 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.06 Other | | 0.0518 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537275 -389.11896 -389.11896 -360.189 -198.5859 -97.53178 -784.44931 -389.11896 0 1537300 -389.12613 -389.12613 155.55012 102.12967 46.406808 318.11389 -389.12613 0 1537400 -389.12706 -389.12706 2.9966482 7.4302901 -4.9884194 6.5480738 -389.12706 0 1537500 -389.12706 -389.12706 1.2757167 2.2340973 -0.52808829 2.1211411 -389.12706 0 1537600 -389.12706 -389.12706 0.45168857 1.2682116 0.11366684 -0.026812752 -389.12706 0 1537700 -389.12706 -389.12706 -0.13061406 -0.61053635 -0.38370562 0.60239977 -389.12706 0 1537800 -389.12706 -389.12706 0.15790442 0.20612381 0.22881137 0.038778088 -389.12706 0 1537900 -389.12706 -389.12706 -0.045900207 -0.017159431 -0.041643219 -0.07889797 -389.12706 0 1538000 -389.12706 -389.12706 0.17682639 0.20886465 0.10753224 0.21408228 -389.12706 0 1538100 -389.12706 -389.12706 0.014092333 0.010175704 0.014320915 0.01778038 -389.12706 0 1538200 -389.12706 -389.12706 0.00025446707 0.00025617309 -0.00051096296 0.0010181911 -389.12706 0 1538290 -389.12706 -389.12706 0.0003135973 0.00034747665 0.00031480169 0.00027851357 -389.12706 0 Loop time of 1.1106 on 1 procs for 1015 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.118957353 -389.127059928 -389.127059928 Force two-norm initial, final = 1.00597 6.49166e-07 Force max component initial, final = 0.932354 4.12707e-07 Final line search alpha, max atom move = 1 4.12707e-07 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87391 | 0.87391 | 0.87391 | 0.0 | 78.69 Neigh | 0.062194 | 0.062194 | 0.062194 | 0.0 | 5.60 Comm | 0.080698 | 0.080698 | 0.080698 | 0.0 | 7.27 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.08 Other | | 0.09268 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 88 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538290 -389.22339 -389.22339 -340.97004 -165.92194 -84.170241 -772.81793 -389.22339 0 1538300 -389.22884 -389.22884 288.06959 146.04346 102.55311 615.61221 -389.22884 0 1538400 -389.23071 -389.23071 2.8509302 8.3944268 4.6163907 -4.4580271 -389.23071 0 1538500 -389.23071 -389.23071 -0.45819853 -0.20108212 -0.51597782 -0.65753564 -389.23071 0 1538600 -389.23071 -389.23071 -1.0406578 0.14616542 -1.3086907 -1.959448 -389.23071 0 1538700 -389.23071 -389.23071 0.057101079 1.3902704 -0.40103343 -0.81793373 -389.23071 0 1538800 -389.23071 -389.23071 0.0008748046 0.0048145887 0.011727703 -0.013917878 -389.23071 0 1538900 -389.23071 -389.23071 5.4913863e-06 -1.1279604e-05 9.9802526e-06 1.777351e-05 -389.23071 0 1538947 -389.23071 -389.23071 -4.2250495e-05 -5.1499523e-05 -4.2837467e-05 -3.2414496e-05 -389.23071 0 Loop time of 0.702497 on 1 procs for 657 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.223385989 -389.230712987 -389.230712987 Force two-norm initial, final = 0.980945 1.03422e-07 Force max component initial, final = 0.917974 6.11314e-08 Final line search alpha, max atom move = 1 6.11314e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57486 | 0.57486 | 0.57486 | 0.0 | 81.83 Neigh | 0.035325 | 0.035325 | 0.035325 | 0.0 | 5.03 Comm | 0.02874 | 0.02874 | 0.02874 | 0.0 | 4.09 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.09 Other | | 0.06285 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538947 -389.31653 -389.31653 -318.20909 -166.74915 -89.936843 -697.94127 -389.31653 0 1539000 -389.32222 -389.32222 -4.6493439 -15.602348 -17.858663 19.512979 -389.32222 0 1539100 -389.3225 -389.3225 2.292909 0.95234359 3.3962433 2.5301402 -389.3225 0 1539200 -389.3225 -389.3225 1.4672494 1.0466719 1.310343 2.0447333 -389.3225 0 1539300 -389.32251 -389.32251 0.098979904 0.018227956 0.33271221 -0.054000456 -389.32251 0 1539400 -389.32251 -389.32251 0.15046073 0.17956762 0.11794624 0.15386833 -389.32251 0 1539500 -389.32251 -389.32251 0.00033831283 -0.0054706993 0.0019878312 0.0044978067 -389.32251 0 1539600 -389.32251 -389.32251 7.0165913e-05 2.7441802e-05 0.00014723601 3.5819926e-05 -389.32251 0 1539700 -389.32251 -389.32251 -3.1001894e-09 -3.8236681e-07 4.7681196e-07 -1.0374572e-07 -389.32251 0 1539800 -389.32251 -389.32251 -1.7708583e-08 -1.6810163e-08 -6.0741205e-09 -3.0241466e-08 -389.32251 0 1539900 -389.32251 -389.32251 8.2874753e-09 1.6714717e-08 2.7893655e-09 5.3583428e-09 -389.32251 0 1540000 -389.32251 -389.32251 4.1485117e-09 4.6076366e-09 4.3412921e-09 3.4966062e-09 -389.32251 0 1540057 -389.32251 -389.32251 -3.0676208e-10 -4.9980566e-10 -2.3014721e-10 -1.9033338e-10 -389.32251 0 Loop time of 1.2655 on 1 procs for 1110 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 = -389.316531075 -389.322505788 -389.322505788 Force two-norm initial, final = 0.893822 1.32909e-12 Force max component initial, final = 0.828605 5.9302e-13 Final line search alpha, max atom move = 1 5.9302e-13 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 81.31 Neigh | 0.082627 | 0.082627 | 0.082627 | 0.0 | 6.53 Comm | 0.040725 | 0.040725 | 0.040725 | 0.0 | 3.22 Output | 0.0095229 | 0.0095229 | 0.0095229 | 0.0 | 0.75 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.08 Other | | 0.1027 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 128 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540057 -389.38697 -389.38697 -261.05466 -114.00505 -96.817482 -572.34143 -389.38697 0 1540100 -389.39094 -389.39094 22.915765 27.017661 18.8695 22.860134 -389.39094 0 1540200 -389.39115 -389.39115 2.2367693 1.1431531 3.5326298 2.0345249 -389.39115 0 1540300 -389.39115 -389.39115 0.84503182 0.90125389 1.7856702 -0.15182864 -389.39115 0 1540400 -389.39115 -389.39115 0.87915213 1.5054964 -0.021058371 1.1530184 -389.39115 0 1540500 -389.39116 -389.39116 -0.3514863 -0.1529121 -0.88374968 -0.017797128 -389.39116 0 1540600 -389.39116 -389.39116 -0.51642924 -0.72735301 -0.60240171 -0.21953301 -389.39116 0 1540700 -389.39116 -389.39116 -0.29917413 -0.13607766 -0.55546683 -0.20597792 -389.39116 0 1540799 -389.39116 -389.39116 0.017742294 -0.029705273 0.11372731 -0.03079515 -389.39116 0 Loop time of 0.652177 on 1 procs for 742 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386973815 -389.39115672 -389.39115672 Force two-norm initial, final = 0.731632 0.000155857 Force max component initial, final = 0.679196 0.000134911 Final line search alpha, max atom move = 1 0.000134911 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53814 | 0.53814 | 0.53814 | 0.0 | 82.51 Neigh | 0.034228 | 0.034228 | 0.034228 | 0.0 | 5.25 Comm | 0.017355 | 0.017355 | 0.017355 | 0.0 | 2.66 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.11 Other | | 0.06161 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540799 -389.42532 -389.42532 -130.2884 -5.3853245 -77.570835 -307.90903 -389.42532 0 1540800 -389.42537 -389.42537 77.932761 147.18859 104.84458 -18.234885 -389.42537 0 1540900 -389.42627 -389.42627 3.8116784 4.3519742 1.1940092 5.8890517 -389.42627 0 1541000 -389.42628 -389.42628 1.9843738 3.7788099 1.3434699 0.8308417 -389.42628 0 1541100 -389.42628 -389.42628 1.0010373 1.8194434 1.046063 0.13760537 -389.42628 0 1541200 -389.42628 -389.42628 1.5265772 1.8866134 1.1917357 1.5013826 -389.42628 0 1541300 -389.42628 -389.42628 0.098373753 0.096523867 0.26176471 -0.063167316 -389.42628 0 1541400 -389.42628 -389.42628 0.093457926 0.54785489 -0.16204069 -0.10544041 -389.42628 0 1541500 -389.42628 -389.42628 0.37135063 0.28090391 0.4266963 0.40645168 -389.42628 0 1541600 -389.42628 -389.42628 0.00057700147 -0.00022624094 0.00097004051 0.00098720484 -389.42628 0 1541657 -389.42628 -389.42628 0.0016513863 0.0019182911 0.0014892632 0.0015466045 -389.42628 0 Loop time of 0.637678 on 1 procs for 858 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425318217 -389.426281218 -389.426281218 Force two-norm initial, final = 0.389888 3.47729e-06 Force max component initial, final = 0.365262 2.27483e-06 Final line search alpha, max atom move = 1 2.27483e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53191 | 0.53191 | 0.53191 | 0.0 | 83.41 Neigh | 0.013271 | 0.013271 | 0.013271 | 0.0 | 2.08 Comm | 0.033926 | 0.033926 | 0.033926 | 0.0 | 5.32 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.12 Other | | 0.05764 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3224 ave 3224 max 3224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541657 -389.42054 -389.42054 33.634844 70.357215 -32.418006 62.965323 -389.42054 0 1541700 -389.42064 -389.42064 0.69992742 0.73064965 0.6925775 0.67655512 -389.42064 0 1541800 -389.42064 -389.42064 0.19934267 -0.13587232 0.31258022 0.4213201 -389.42064 0 1541900 -389.42064 -389.42064 0.41272956 0.089769892 0.58007177 0.56834702 -389.42064 0 1542000 -389.42064 -389.42064 0.074288561 0.12317399 -0.01497628 0.11466798 -389.42064 0 1542100 -389.42064 -389.42064 -0.00072429915 -0.024482891 0.01140999 0.010900004 -389.42064 0 1542200 -389.42064 -389.42064 -7.4049682e-05 0.0015594241 -0.0010714103 -0.00071016287 -389.42064 0 1542300 -389.42064 -389.42064 -6.7597353e-06 -6.3853271e-06 -2.5435387e-06 -1.135034e-05 -389.42064 0 1542400 -389.42064 -389.42064 5.4550401e-08 2.5520145e-06 -4.3219505e-06 1.9335872e-06 -389.42064 0 1542429 -389.42064 -389.42064 3.5864606e-08 3.6988249e-08 4.5629847e-08 2.4975722e-08 -389.42064 0 Loop time of 0.594892 on 1 procs for 772 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420536612 -389.420639692 -389.420639692 Force two-norm initial, final = 0.12489 1.02835e-10 Force max component initial, final = 0.0834489 5.41262e-11 Final line search alpha, max atom move = 1 5.41262e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48416 | 0.48416 | 0.48416 | 0.0 | 81.39 Neigh | 0.0033839 | 0.0033839 | 0.0033839 | 0.0 | 0.57 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 2.72 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.13 Other | | 0.09025 | | | 15.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542429 -389.38001 -389.38001 164.17097 98.280434 15.933034 378.29945 -389.38001 0 1542500 -389.38198 -389.38198 3.2747417 1.051793 8.5274124 0.24501973 -389.38198 0 1542600 -389.382 -389.382 -1.4300007 -1.8465048 0.62634279 -3.06984 -389.382 0 1542700 -389.382 -389.382 -1.6029683 -1.6011945 -0.390038 -2.8176725 -389.382 0 1542800 -389.382 -389.382 -1.8722912 -1.681909 -1.7223674 -2.2125973 -389.382 0 1542900 -389.382 -389.382 -0.025992549 0.0034358707 -0.07086293 -0.010550588 -389.382 0 1543000 -389.382 -389.382 -0.011323074 0.0017256678 -0.011276326 -0.024418564 -389.382 0 1543100 -389.382 -389.382 -0.0040261897 -0.0084407567 -0.0048330907 0.0011952783 -389.382 0 1543200 -389.382 -389.382 2.7065904e-05 -0.00067792955 -0.00075304722 0.0015121745 -389.382 0 1543300 -389.382 -389.382 3.9586048e-08 -5.1299656e-07 1.4091677e-07 4.9083793e-07 -389.382 0 1543400 -389.382 -389.382 -2.5070713e-09 1.7486575e-09 2.3582612e-09 -1.1628133e-08 -389.382 0 1543470 -389.382 -389.382 6.379383e-10 6.6382464e-10 4.1784217e-09 -2.9284314e-09 -389.382 0 Loop time of 1.30847 on 1 procs for 1041 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380006836 -389.381999033 -389.381999033 Force two-norm initial, final = 0.491961 1.19766e-11 Force max component initial, final = 0.448708 4.95743e-12 Final line search alpha, max atom move = 1 4.95743e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1509 | 1.1509 | 1.1509 | 0.0 | 87.96 Neigh | 0.033554 | 0.033554 | 0.033554 | 0.0 | 2.56 Comm | 0.022928 | 0.022928 | 0.022928 | 0.0 | 1.75 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.07 Other | | 0.09992 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543470 -389.31784 -389.31784 203.07258 72.722091 47.998466 488.49717 -389.31784 0 1543500 -389.32079 -389.32079 52.957156 65.390166 48.961144 44.520156 -389.32079 0 1543600 -389.32095 -389.32095 1.388641 2.0416089 2.4124527 -0.28813849 -389.32095 0 1543700 -389.32095 -389.32095 0.9418498 -0.24279001 2.2833312 0.78500823 -389.32095 0 1543800 -389.32095 -389.32095 -0.56095546 -0.098920537 -1.4092269 -0.17471898 -389.32095 0 1543900 -389.32095 -389.32095 -0.0067048408 -0.039193615 -0.021519089 0.040598182 -389.32095 0 1544000 -389.32095 -389.32095 -0.00034518545 -0.00060695812 -0.00058396359 0.00015536534 -389.32095 0 1544099 -389.32095 -389.32095 5.393323e-06 1.0454988e-05 -7.6962374e-06 1.3421219e-05 -389.32095 0 Loop time of 0.421505 on 1 procs for 629 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3178398 -389.320952242 -389.320952242 Force two-norm initial, final = 0.624071 4.94863e-08 Force max component initial, final = 0.579531 1.592e-08 Final line search alpha, max atom move = 1 1.592e-08 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34869 | 0.34869 | 0.34869 | 0.0 | 82.73 Neigh | 0.018783 | 0.018783 | 0.018783 | 0.0 | 4.46 Comm | 0.013632 | 0.013632 | 0.013632 | 0.0 | 3.23 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.13 Other | | 0.03975 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544099 -389.24117 -389.24117 234.90704 65.880705 77.061066 561.77936 -389.24117 0 1544100 -389.24133 -389.24133 -174.58923 -258.5683 -250.78478 -14.41462 -389.24133 0 1544200 -389.24492 -389.24492 -0.59698733 -1.4492026 -1.0016761 0.65991672 -389.24492 0 1544300 -389.24493 -389.24493 0.04322944 -0.60725179 0.28654789 0.45039222 -389.24493 0 1544400 -389.24493 -389.24493 0.25329438 0.069874088 0.10964564 0.58036342 -389.24493 0 1544500 -389.24493 -389.24493 0.0051612126 0.18484408 -0.062501223 -0.10685922 -389.24493 0 1544592 -389.24493 -389.24493 -0.044411509 -0.041973666 -0.057319815 -0.033941046 -389.24493 0 Loop time of 0.337089 on 1 procs for 493 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241165956 -389.244928947 -389.244928947 Force two-norm initial, final = 0.713538 9.39061e-05 Force max component initial, final = 0.666632 6.80413e-05 Final line search alpha, max atom move = 1 6.80413e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28406 | 0.28406 | 0.28406 | 0.0 | 84.27 Neigh | 0.011764 | 0.011764 | 0.011764 | 0.0 | 3.49 Comm | 0.010301 | 0.010301 | 0.010301 | 0.0 | 3.06 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.13 Other | | 0.03045 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 36 Dangerous builds = 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 : 1544592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544592 -389.15846 -389.15846 249.27388 51.533362 106.38457 589.90369 -389.15846 0 1544600 -389.1616 -389.1616 247.52387 406.12458 198.68391 137.7631 -389.1616 0 1544700 -389.16238 -389.16238 6.0034266 9.970256 3.840607 4.1994169 -389.16238 0 1544800 -389.16239 -389.16239 2.9602886 4.6396172 1.3101854 2.9310633 -389.16239 0 1544900 -389.1624 -389.1624 1.6557842 2.2003057 2.1291017 0.63794521 -389.1624 0 1545000 -389.16242 -389.16242 0.0324119 -0.049363703 0.046158936 0.10044047 -389.16242 0 1545100 -389.16242 -389.16242 -0.16289471 -0.044030678 -0.20638074 -0.23827271 -389.16242 0 1545200 -389.16242 -389.16242 -0.00012531072 0.0011995018 -0.0018094764 0.00023404243 -389.16242 0 1545300 -389.16242 -389.16242 -3.9680385e-07 1.3138082e-05 1.7046022e-05 -3.1374516e-05 -389.16242 0 1545400 -389.16242 -389.16242 6.4952775e-08 9.3734831e-08 1.1389549e-07 -1.2771997e-08 -389.16242 0 1545499 -389.16242 -389.16242 -4.6849463e-10 2.3368461e-10 -1.1462533e-09 -4.9291521e-10 -389.16242 0 Loop time of 0.721831 on 1 procs for 907 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.158460113 -389.162418493 -389.162418493 Force two-norm initial, final = 0.748352 5.03488e-12 Force max component initial, final = 0.700213 1.36111e-12 Final line search alpha, max atom move = 1 1.36111e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6107 | 0.6107 | 0.6107 | 0.0 | 84.60 Neigh | 0.0179 | 0.0179 | 0.0179 | 0.0 | 2.48 Comm | 0.01959 | 0.01959 | 0.01959 | 0.0 | 2.71 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.11 Other | | 0.07265 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545499 -389.07824 -389.07824 270.0915 76.572523 135.41582 598.28617 -389.07824 0 1545500 -389.07841 -389.07841 -160.58559 -263.96026 -233.48478 15.688275 -389.07841 0 1545600 -389.08222 -389.08222 -5.8579015 -7.122985 -6.7105911 -3.7401284 -389.08222 0 1545700 -389.08223 -389.08223 -1.5659689 -3.2227032 -1.4922833 0.017079672 -389.08223 0 1545800 -389.08223 -389.08223 -3.2538451 -1.7162646 -3.5346807 -4.51059 -389.08223 0 1545900 -389.08224 -389.08224 1.192593 1.9707172 1.289176 0.31788579 -389.08224 0 1546000 -389.08224 -389.08224 1.2131482 1.9807484 0.39491972 1.2637767 -389.08224 0 1546100 -389.08224 -389.08224 0.31033384 -0.35257344 0.44127341 0.84230153 -389.08224 0 1546200 -389.08224 -389.08224 0.8220867 1.0526492 1.3145617 0.099049172 -389.08224 0 1546300 -389.08224 -389.08224 -0.026589718 -0.027730009 -0.026265572 -0.025773572 -389.08224 0 1546400 -389.08224 -389.08224 -0.00016433555 0.00023161499 -0.0010053831 0.00028076151 -389.08224 0 1546500 -389.08224 -389.08224 -8.2321529e-07 -1.8099768e-06 -8.5904116e-06 7.9307425e-06 -389.08224 0 1546600 -389.08224 -389.08224 -1.6045657e-07 1.3936859e-07 -1.1454116e-07 -5.0619715e-07 -389.08224 0 Loop time of 0.793356 on 1 procs for 1101 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078236403 -389.08223804 -389.08223804 Force two-norm initial, final = 0.765224 9.41085e-10 Force max component initial, final = 0.710406 6.01008e-10 Final line search alpha, max atom move = 1 6.01008e-10 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64044 | 0.64044 | 0.64044 | 0.0 | 80.72 Neigh | 0.029808 | 0.029808 | 0.029808 | 0.0 | 3.76 Comm | 0.023973 | 0.023973 | 0.023973 | 0.0 | 3.02 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.14 Other | | 0.09788 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3290 ave 3290 max 3290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546600 -389.14624 -389.14624 -207.56784 -56.749531 -100.99687 -464.95711 -389.14624 0 1546700 -389.14872 -389.14872 26.423287 17.929343 36.344781 24.995737 -389.14872 0 1546800 -389.14874 -389.14874 0.51630006 -0.41898043 0.60238041 1.3655002 -389.14874 0 1546900 -389.14874 -389.14874 0.48780732 0.21996053 1.75467 -0.51120858 -389.14874 0 1547000 -389.14874 -389.14874 -0.44067322 -0.58528189 -0.34146722 -0.39527054 -389.14874 0 1547100 -389.14875 -389.14875 -0.48877576 -0.75145002 -0.57698804 -0.13788921 -389.14875 0 1547200 -389.14875 -389.14875 -0.16258643 -0.18037176 -0.09951743 -0.20787011 -389.14875 0 1547300 -389.14875 -389.14875 -0.094032045 -0.11920995 -0.18673117 0.023844978 -389.14875 0 1547400 -389.14875 -389.14875 -0.0012861568 0.0018456564 -0.0087308081 0.0030266813 -389.14875 0 1547500 -389.14875 -389.14875 -0.00012327988 -0.00013256802 -0.00027543218 3.8160575e-05 -389.14875 0 1547600 -389.14875 -389.14875 -2.4338355e-07 -2.3091579e-07 -1.8418026e-07 -3.150546e-07 -389.14875 0 1547700 -389.14875 -389.14875 -2.4571068e-08 -3.8841405e-08 -1.5446422e-08 -1.9425378e-08 -389.14875 0 1547765 -389.14875 -389.14875 1.6516704e-08 1.6979221e-08 1.9852889e-08 1.2718001e-08 -389.14875 0 Loop time of 1.18149 on 1 procs for 1165 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 = -389.146242968 -389.148745156 -389.148745156 Force two-norm initial, final = 0.591096 3.99944e-11 Force max component initial, final = 0.552317 2.35742e-11 Final line search alpha, max atom move = 1 2.35742e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95527 | 0.95527 | 0.95527 | 0.0 | 80.85 Neigh | 0.0412 | 0.0412 | 0.0412 | 0.0 | 3.49 Comm | 0.027752 | 0.027752 | 0.027752 | 0.0 | 2.35 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.09 Other | | 0.156 | | | 13.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 106 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547765 -389.07829 -389.07829 218.84745 43.302392 116.45472 496.78524 -389.07829 0 1547800 -389.08078 -389.08078 36.992235 48.184375 -5.9248729 68.717202 -389.08078 0 1547900 -389.08099 -389.08099 1.7162881 1.5352413 1.9578468 1.6557762 -389.08099 0 1548000 -389.08099 -389.08099 0.39503236 -0.2390696 1.9733671 -0.54920039 -389.08099 0 1548100 -389.08099 -389.08099 -0.005455235 -0.0025037422 -0.0091524994 -0.0047094635 -389.08099 0 1548200 -389.08099 -389.08099 0.00024373372 0.0003455185 0.00024990973 0.00013577293 -389.08099 0 1548300 -389.08099 -389.08099 4.6979661e-09 -5.9232796e-09 6.083879e-08 -4.0821612e-08 -389.08099 0 1548400 -389.08099 -389.08099 -1.4808633e-09 -1.1642924e-08 6.6111212e-09 5.8921264e-10 -389.08099 0 1548491 -389.08099 -389.08099 1.0998174e-09 1.5864552e-10 2.9525704e-09 1.8823612e-10 -389.08099 0 Loop time of 0.601057 on 1 procs for 726 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078285535 -389.080992783 -389.080992783 Force two-norm initial, final = 0.632663 3.90764e-12 Force max component initial, final = 0.589934 3.50756e-12 Final line search alpha, max atom move = 1 3.50756e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46365 | 0.46365 | 0.46365 | 0.0 | 77.14 Neigh | 0.047723 | 0.047723 | 0.047723 | 0.0 | 7.94 Comm | 0.033993 | 0.033993 | 0.033993 | 0.0 | 5.66 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.13 Other | | 0.05478 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548491 -389.02288 -389.02288 191.00327 46.204157 88.439632 438.36601 -389.02288 0 1548500 -389.02431 -389.02431 -166.21715 -174.63471 -157.85326 -166.16349 -389.02431 0 1548600 -389.02495 -389.02495 -14.811413 -20.782208 -5.6737087 -17.978323 -389.02495 0 1548700 -389.02495 -389.02495 -2.104475 -1.0717877 -3.1996848 -2.0419525 -389.02495 0 1548800 -389.02495 -389.02495 -0.8312132 -0.3491294 -0.7766272 -1.367883 -389.02495 0 1548900 -389.02495 -389.02495 -0.056264341 -0.10749749 -0.043230938 -0.018064594 -389.02495 0 1549000 -389.02495 -389.02495 -0.042332129 -0.036558555 -0.04333686 -0.047100973 -389.02495 0 1549066 -389.02495 -389.02495 0.017713567 0.017536272 0.014447093 0.021157337 -389.02495 0 Loop time of 0.536683 on 1 procs for 575 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022878212 -389.02495228 -389.02495228 Force two-norm initial, final = 0.554014 3.98296e-05 Force max component initial, final = 0.520735 2.51304e-05 Final line search alpha, max atom move = 1 2.51304e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44924 | 0.44924 | 0.44924 | 0.0 | 83.71 Neigh | 0.027323 | 0.027323 | 0.027323 | 0.0 | 5.09 Comm | 0.015204 | 0.015204 | 0.015204 | 0.0 | 2.83 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.11 Other | | 0.04416 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549066 -388.98067 -388.98067 184.62115 92.633902 60.950265 400.27929 -388.98067 0 1549100 -388.9822 -388.9822 -37.991437 -25.374884 -54.178097 -34.421328 -388.9822 0 1549200 -388.98235 -388.98235 0.75140903 0.73732791 0.79018945 0.72670974 -388.98235 0 1549300 -388.98235 -388.98235 -0.026592882 -0.030858369 0.010528743 -0.059449019 -388.98235 0 1549400 -388.98235 -388.98235 0.00032740909 0.00044167158 0.00051717009 2.338561e-05 -388.98235 0 1549500 -388.98235 -388.98235 -2.7635799e-08 -9.0223771e-08 8.3773702e-08 -7.6457329e-08 -388.98235 0 1549600 -388.98235 -388.98235 2.8808812e-08 -3.1968814e-08 4.5091222e-08 7.3304027e-08 -388.98235 0 1549644 -388.98235 -388.98235 -6.5349669e-10 -2.3755724e-10 -3.0411366e-09 1.3182037e-09 -388.98235 0 Loop time of 0.410998 on 1 procs for 578 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.980673429 -388.982353832 -388.982353832 Force two-norm initial, final = 0.509282 4.609e-12 Force max component initial, final = 0.475638 3.61532e-12 Final line search alpha, max atom move = 1 3.61532e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33472 | 0.33472 | 0.33472 | 0.0 | 81.44 Neigh | 0.015392 | 0.015392 | 0.015392 | 0.0 | 3.74 Comm | 0.014515 | 0.014515 | 0.014515 | 0.0 | 3.53 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.14 Other | | 0.0457 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 36 Dangerous builds = 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 : 1549644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549644 -388.95186 -388.95186 135.16324 71.579077 25.167021 308.74363 -388.95186 0 1549700 -388.95273 -388.95273 -1.4134413 -5.3394625 -2.8183486 3.9174873 -388.95273 0 1549800 -388.95278 -388.95278 2.3951193 1.0467282 2.2685658 3.870064 -388.95278 0 1549900 -388.95279 -388.95279 1.8942981 3.7415782 1.2017606 0.73955553 -388.95279 0 1550000 -388.95279 -388.95279 1.411521 0.98691887 1.5879706 1.6596735 -388.95279 0 1550100 -388.95279 -388.95279 0.00030682646 -0.0021960857 0.0043485667 -0.0012320016 -388.95279 0 1550200 -388.95279 -388.95279 -3.1388517e-05 -0.0015965539 0.00072396194 0.00077842637 -388.95279 0 1550300 -388.95279 -388.95279 2.5407461e-06 2.5257836e-06 2.2217616e-06 2.8746931e-06 -388.95279 0 1550400 -388.95279 -388.95279 -7.4876698e-08 -6.8753518e-08 -8.7527796e-08 -6.8348779e-08 -388.95279 0 1550486 -388.95279 -388.95279 -5.681797e-08 -3.0051829e-08 -7.1325887e-08 -6.9076195e-08 -388.95279 0 Loop time of 0.632409 on 1 procs for 842 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951855132 -388.95278608 -388.95278608 Force two-norm initial, final = 0.387828 1.24121e-10 Force max component initial, final = 0.366982 8.48119e-11 Final line search alpha, max atom move = 1 8.48119e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50515 | 0.50515 | 0.50515 | 0.0 | 79.88 Neigh | 0.034591 | 0.034591 | 0.034591 | 0.0 | 5.47 Comm | 0.022575 | 0.022575 | 0.022575 | 0.0 | 3.57 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.14 Other | | 0.06906 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 85 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550486 -388.9348 -388.9348 95.019141 61.962306 7.6470492 215.44807 -388.9348 0 1550500 -388.93511 -388.93511 -1.2114057 54.867842 -15.851987 -42.650072 -388.93511 0 1550600 -388.93521 -388.93521 0.74307864 0.72209263 0.45972724 1.0474161 -388.93521 0 1550700 -388.93521 -388.93521 0.84790961 2.0450821 0.2207038 0.27794299 -388.93521 0 1550800 -388.93521 -388.93521 0.44090857 0.69899857 -0.15650224 0.78022939 -388.93521 0 1550900 -388.93521 -388.93521 -0.047043403 -0.044491541 -0.050212398 -0.046426271 -388.93521 0 1550993 -388.93521 -388.93521 0.0001038967 -0.00048227169 0.00033839605 0.00045556575 -388.93521 0 Loop time of 0.603827 on 1 procs for 507 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 = -388.934804218 -388.935208979 -388.935208979 Force two-norm initial, final = 0.271445 3.56613e-06 Force max component initial, final = 0.256148 6.85173e-07 Final line search alpha, max atom move = 1 6.85173e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4987 | 0.4987 | 0.4987 | 0.0 | 82.59 Neigh | 0.017018 | 0.017018 | 0.017018 | 0.0 | 2.82 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 2.43 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.10 Other | | 0.07271 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550993 -388.93018 -388.93018 51.303155 20.57596 -0.023778855 133.35728 -388.93018 0 1551000 -388.93023 -388.93023 5.3696258 6.5919499 6.3225071 3.1944204 -388.93023 0 1551100 -388.93029 -388.93029 1.6801787 1.2213762 2.2642251 1.5549349 -388.93029 0 1551200 -388.93029 -388.93029 0.3270994 -0.27565403 0.43915864 0.8177936 -388.93029 0 1551300 -388.93029 -388.93029 0.15546598 0.43089369 -0.065938084 0.10144234 -388.93029 0 1551400 -388.93029 -388.93029 0.043491482 0.045119962 0.054800583 0.030553903 -388.93029 0 1551500 -388.93029 -388.93029 2.9416651e-06 2.228918e-06 -9.3274635e-05 9.9870712e-05 -388.93029 0 1551600 -388.93029 -388.93029 -3.6279744e-07 2.2799993e-06 -5.4498233e-06 2.0814317e-06 -388.93029 0 1551700 -388.93029 -388.93029 2.4665434e-08 7.9864552e-09 9.2449478e-09 5.6764899e-08 -388.93029 0 1551791 -388.93029 -388.93029 -2.4746456e-09 -5.4171562e-10 -3.2832314e-09 -3.5989898e-09 -388.93029 0 Loop time of 1.02471 on 1 procs for 798 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.930177092 -388.930292469 -388.930292469 Force two-norm initial, final = 0.161519 7.27084e-12 Force max component initial, final = 0.158576 4.27929e-12 Final line search alpha, max atom move = 1 4.27929e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88897 | 0.88897 | 0.88897 | 0.0 | 86.75 Neigh | 0.0093515 | 0.0093515 | 0.0093515 | 0.0 | 0.91 Comm | 0.020322 | 0.020322 | 0.020322 | 0.0 | 1.98 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.09 Other | | 0.105 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551791 -388.93793 -388.93793 -0.99915355 -45.88554 -7.0077765 49.895855 -388.93793 0 1551800 -388.93797 -388.93797 -5.1801989 -9.8541798 4.9968667 -10.683284 -388.93797 0 1551900 -388.93798 -388.93798 -0.96070005 -0.5917373 -1.2583246 -1.0320383 -388.93798 0 1551933 -388.93798 -388.93798 0.063758355 0.060101955 0.075429631 0.05574348 -388.93798 0 Loop time of 0.112446 on 1 procs for 142 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.937931193 -388.937980063 -388.937980063 Force two-norm initial, final = 0.0846214 0.000149939 Force max component initial, final = 0.059337 8.97032e-05 Final line search alpha, max atom move = 1 8.97032e-05 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089176 | 0.089176 | 0.089176 | 0.0 | 79.31 Neigh | 0.0067682 | 0.0067682 | 0.0067682 | 0.0 | 6.02 Comm | 0.0039904 | 0.0039904 | 0.0039904 | 0.0 | 3.55 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.05 Modify | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.13 Other | | 0.01231 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1551933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551933 -388.95657 -388.95657 -33.766549 -54.915751 -17.224766 -29.15913 -388.95657 0 1552000 -388.95676 -388.95676 0.0024725761 -0.16246093 0.3444394 -0.17456075 -388.95676 0 1552100 -388.95676 -388.95676 -0.00029650717 0.0034310589 -0.012017659 0.0076970788 -388.95676 0 1552200 -388.95676 -388.95676 -5.607947e-06 -4.403641e-06 -4.7718719e-05 3.5298519e-05 -388.95676 0 1552300 -388.95676 -388.95676 5.839913e-07 -5.279728e-07 1.1161534e-06 1.1637933e-06 -388.95676 0 1552393 -388.95676 -388.95676 -6.4398516e-08 -5.5780101e-08 -3.2518912e-08 -1.0489653e-07 -388.95676 0 Loop time of 0.583039 on 1 procs for 460 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 = -388.95657048 -388.956764211 -388.956764211 Force two-norm initial, final = 0.0940922 1.51094e-10 Force max component initial, final = 0.0653069 1.24736e-10 Final line search alpha, max atom move = 1 1.24736e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51188 | 0.51188 | 0.51188 | 0.0 | 87.80 Neigh | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.10 Comm | 0.025065 | 0.025065 | 0.025065 | 0.0 | 4.30 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.08 Other | | 0.04497 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1552393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552393 -388.98601 -388.98601 -73.152252 -77.72498 -34.287001 -107.44477 -388.98601 0 1552400 -388.98647 -388.98647 -2.6195454 -13.062742 -1.6187581 6.822864 -388.98647 0 1552500 -388.98654 -388.98654 -1.211877 -1.267707 -1.2592366 -1.1086872 -388.98654 0 1552600 -388.98654 -388.98654 0.30172211 0.24987262 -0.019691718 0.67498542 -388.98654 0 1552700 -388.98654 -388.98654 0.016241248 -0.0057447656 0.025563796 0.028904714 -388.98654 0 1552800 -388.98654 -388.98654 -0.026992923 -0.026331967 -0.029332621 -0.02531418 -388.98654 0 1552900 -388.98654 -388.98654 -2.9172023e-05 -1.7372204e-05 -1.0419569e-05 -5.9724298e-05 -388.98654 0 1553000 -388.98654 -388.98654 -4.9633074e-07 1.3137218e-05 -1.5838812e-05 1.2126015e-06 -388.98654 0 1553100 -388.98654 -388.98654 -8.3765813e-08 -6.2733277e-08 -5.2675211e-08 -1.3588895e-07 -388.98654 0 1553144 -388.98654 -388.98654 8.4702855e-10 1.955485e-09 1.8705328e-09 -1.284932e-09 -388.98654 0 Loop time of 1.08038 on 1 procs for 751 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986011361 -388.986544629 -388.986544629 Force two-norm initial, final = 0.183236 6.9544e-12 Force max component initial, final = 0.127768 2.32532e-12 Final line search alpha, max atom move = 1 2.32532e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87025 | 0.87025 | 0.87025 | 0.0 | 80.55 Neigh | 0.015281 | 0.015281 | 0.015281 | 0.0 | 1.41 Comm | 0.018374 | 0.018374 | 0.018374 | 0.0 | 1.70 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.08 Other | | 0.1755 | | | 16.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1553144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553144 -389.02744 -389.02744 -89.864924 -54.890773 -53.52274 -161.18126 -389.02744 0 1553200 -389.02829 -389.02829 0.55090025 6.0752006 -9.1185006 4.6960007 -389.02829 0 1553300 -389.02831 -389.02831 -0.63025185 0.18080559 -1.5183396 -0.55322151 -389.02831 0 1553400 -389.02831 -389.02831 -0.28856804 -0.048164108 -0.40351982 -0.41402018 -389.02831 0 1553500 -389.02831 -389.02831 -0.036143336 0.083739816 -0.086834279 -0.10533555 -389.02831 0 1553600 -389.02831 -389.02831 -0.00060589841 -0.0077444837 0.0014447366 0.0044820518 -389.02831 0 1553700 -389.02831 -389.02831 -4.005384e-05 0.00017544699 -9.9138825e-05 -0.00019646969 -389.02831 0 1553800 -389.02831 -389.02831 -4.4036008e-07 -1.0939679e-05 3.8216827e-06 5.7969161e-06 -389.02831 0 1553813 -389.02831 -389.02831 8.6714803e-09 -4.1901354e-07 1.6296724e-07 2.8206074e-07 -389.02831 0 Loop time of 1.00579 on 1 procs for 669 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027442754 -389.02831261 -389.02831261 Force two-norm initial, final = 0.236414 1.13063e-09 Force max component initial, final = 0.191644 4.98154e-10 Final line search alpha, max atom move = 1 4.98154e-10 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82759 | 0.82759 | 0.82759 | 0.0 | 82.28 Neigh | 0.056288 | 0.056288 | 0.056288 | 0.0 | 5.60 Comm | 0.017244 | 0.017244 | 0.017244 | 0.0 | 1.71 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.08 Other | | 0.1038 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553813 -389.0792 -389.0792 -132.25903 -68.738048 -79.52277 -248.51628 -389.0792 0 1553900 -389.08059 -389.08059 -10.825265 -19.884356 -9.8275399 -2.7638992 -389.08059 0 1554000 -389.08061 -389.08061 -3.6297036 -0.39893081 -3.6063342 -6.8838458 -389.08061 0 1554100 -389.08062 -389.08062 -2.3770993 -0.55831892 -4.5190392 -2.0539398 -389.08062 0 1554200 -389.08063 -389.08063 -0.087841268 -0.23662623 -0.17003737 0.14313979 -389.08063 0 1554300 -389.08063 -389.08063 -0.001058069 0.018257727 -0.040178064 0.018746131 -389.08063 0 1554400 -389.08063 -389.08063 9.9207754e-06 3.6537158e-05 -3.0771183e-05 2.3996351e-05 -389.08063 0 1554455 -389.08063 -389.08063 5.2888235e-07 6.3696058e-06 -2.8570495e-06 -1.9259092e-06 -389.08063 0 Loop time of 0.996216 on 1 procs for 642 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.079204415 -389.080627967 -389.080627967 Force two-norm initial, final = 0.345347 1.02578e-08 Force max component initial, final = 0.295436 7.57072e-09 Final line search alpha, max atom move = 1 7.57072e-09 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74219 | 0.74219 | 0.74219 | 0.0 | 74.50 Neigh | 0.10944 | 0.10944 | 0.10944 | 0.0 | 10.99 Comm | 0.043031 | 0.043031 | 0.043031 | 0.0 | 4.32 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.07 Other | | 0.1007 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554455 -389.13882 -389.13882 -192.08809 -103.0384 -89.974539 -383.25133 -389.13882 0 1554500 -389.14114 -389.14114 2.9099764 4.4634166 3.0294091 1.2371035 -389.14114 0 1554600 -389.14121 -389.14121 2.7175504 2.0694018 4.1621225 1.9211269 -389.14121 0 1554700 -389.14121 -389.14121 -0.078723737 -0.16978175 0.094639129 -0.16102858 -389.14121 0 1554800 -389.14121 -389.14121 -0.1486366 -0.01802792 -0.32290204 -0.10497985 -389.14121 0 1554900 -389.14121 -389.14121 0.00017628343 0.033582438 -0.029322623 -0.0037309647 -389.14121 0 1555000 -389.14121 -389.14121 9.7658456e-06 -8.1373959e-05 4.1066924e-05 6.9604572e-05 -389.14121 0 1555099 -389.14121 -389.14121 -6.4163317e-05 -6.8628561e-05 -6.989641e-05 -5.3964982e-05 -389.14121 0 Loop time of 1.03808 on 1 procs for 644 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138823565 -389.141210368 -389.141210368 Force two-norm initial, final = 0.507191 1.34096e-07 Force max component initial, final = 0.455503 8.30414e-08 Final line search alpha, max atom move = 1 8.30414e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84101 | 0.84101 | 0.84101 | 0.0 | 81.02 Neigh | 0.0218 | 0.0218 | 0.0218 | 0.0 | 2.10 Comm | 0.065691 | 0.065691 | 0.065691 | 0.0 | 6.33 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.07 Other | | 0.1087 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 49 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 : 1555099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555099 -389.20311 -389.20311 -202.27174 -92.471526 -72.945287 -441.39841 -389.20311 0 1555100 -389.2032 -389.2032 101.42504 165.09101 176.0784 -36.894282 -389.2032 0 1555200 -389.20594 -389.20594 -1.1400667 0.22212722 -1.2114588 -2.4308686 -389.20594 0 1555300 -389.20594 -389.20594 -0.24898015 -0.66884938 -0.14489715 0.066806086 -389.20594 0 1555400 -389.20595 -389.20595 -0.62907603 -0.54401645 -1.0779474 -0.26526419 -389.20595 0 1555500 -389.20595 -389.20595 0.004826021 0.016280702 -0.0045514995 0.0027488608 -389.20595 0 1555588 -389.20595 -389.20595 0.0025299388 -0.01456376 0.014855384 0.0072981924 -389.20595 0 Loop time of 0.720283 on 1 procs for 489 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.203106312 -389.205947006 -389.205947006 Force two-norm initial, final = 0.567006 2.66517e-05 Force max component initial, final = 0.524437 1.76428e-05 Final line search alpha, max atom move = 1 1.76428e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60551 | 0.60551 | 0.60551 | 0.0 | 84.07 Neigh | 0.048749 | 0.048749 | 0.048749 | 0.0 | 6.77 Comm | 0.013236 | 0.013236 | 0.013236 | 0.0 | 1.84 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.07 Other | | 0.05222 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555588 -389.26498 -389.26498 -205.68658 -103.73796 -45.167017 -468.15478 -389.26498 0 1555600 -389.26737 -389.26737 -11.729667 -13.707059 -17.957817 -3.5241237 -389.26737 0 1555700 -389.26799 -389.26799 -6.8306524 -1.2109324 -18.955037 -0.32598755 -389.26799 0 1555800 -389.268 -389.268 -0.76224233 -0.39340567 -1.3670498 -0.52627154 -389.268 0 1555900 -389.268 -389.268 -1.4419407 -0.82393916 -0.86549365 -2.6363892 -389.268 0 1556000 -389.268 -389.268 0.25986984 -0.64076015 0.97037787 0.44999181 -389.268 0 1556100 -389.268 -389.268 0.34341394 0.0077239825 0.35661242 0.66590543 -389.268 0 1556200 -389.268 -389.268 0.18542178 0.14851116 0.26646846 0.14128573 -389.268 0 1556300 -389.268 -389.268 0.24153327 0.19359164 0.091579117 0.43942905 -389.268 0 1556400 -389.268 -389.268 -0.0033912385 0.00025776969 0.004657668 -0.015089153 -389.268 0 1556500 -389.268 -389.268 -4.1241768e-05 -4.7112809e-05 -1.098501e-05 -6.5627486e-05 -389.268 0 1556600 -389.268 -389.268 -2.0668211e-07 -1.9409577e-07 7.9748751e-08 -5.056993e-07 -389.268 0 1556700 -389.268 -389.268 -2.0822956e-09 -2.2143311e-09 -1.7227922e-09 -2.3097635e-09 -389.268 0 1556800 -389.268 -389.268 4.1998618e-09 9.0921607e-10 -1.2189847e-08 2.3880217e-08 -389.268 0 1556812 -389.268 -389.268 5.7978332e-09 2.5838786e-09 8.5819585e-09 6.2276624e-09 -389.268 0 Loop time of 0.95313 on 1 procs for 1224 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264980206 -389.268002177 -389.268002177 Force two-norm initial, final = 0.595478 1.32252e-11 Force max component initial, final = 0.556039 1.01884e-11 Final line search alpha, max atom move = 1 1.01884e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74857 | 0.74857 | 0.74857 | 0.0 | 78.54 Neigh | 0.073358 | 0.073358 | 0.073358 | 0.0 | 7.70 Comm | 0.031075 | 0.031075 | 0.031075 | 0.0 | 3.26 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.03 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.13 Other | | 0.09855 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556812 -389.3176 -389.3176 -189.17237 -96.027567 -15.993849 -455.49571 -389.3176 0 1556900 -389.32033 -389.32033 7.2383532 7.0758893 15.024765 -0.38559429 -389.32033 0 1557000 -389.32036 -389.32036 3.1536875 5.9281646 -2.1007623 5.6336601 -389.32036 0 1557100 -389.32037 -389.32037 3.3449036 -0.88230016 8.1599303 2.7570805 -389.32037 0 1557200 -389.32039 -389.32039 1.2481312 1.2879381 1.1337949 1.3226607 -389.32039 0 1557300 -389.32039 -389.32039 0.34626113 0.36142489 0.28145506 0.39590345 -389.32039 0 1557400 -389.32039 -389.32039 0.59321808 0.96013059 0.8469465 -0.027422864 -389.32039 0 1557500 -389.32039 -389.32039 0.51674149 0.73765772 0.69723328 0.11533347 -389.32039 0 1557600 -389.32039 -389.32039 0.0058004762 0.0059002004 0.0063566285 0.0051445998 -389.32039 0 1557700 -389.32039 -389.32039 -0.0002588335 -0.00016339366 -0.00026597922 -0.00034712762 -389.32039 0 1557800 -389.32039 -389.32039 2.0467874e-06 -7.2468929e-05 1.0362919e-05 6.8246373e-05 -389.32039 0 1557900 -389.32039 -389.32039 -6.6494997e-09 4.8268662e-08 6.8269864e-08 -1.3648702e-07 -389.32039 0 1557965 -389.32039 -389.32039 4.2520992e-09 8.8273606e-09 -6.6434109e-09 1.0572348e-08 -389.32039 0 Loop time of 1.03643 on 1 procs for 1153 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317596714 -389.32038843 -389.32038843 Force two-norm initial, final = 0.573558 3.10172e-11 Force max component initial, final = 0.540818 1.25555e-11 Final line search alpha, max atom move = 1 1.25555e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85968 | 0.85968 | 0.85968 | 0.0 | 82.95 Neigh | 0.039708 | 0.039708 | 0.039708 | 0.0 | 3.83 Comm | 0.03023 | 0.03023 | 0.03023 | 0.0 | 2.92 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.11 Other | | 0.1055 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557965 -389.35507 -389.35507 -176.99479 -102.31071 4.5129659 -433.18662 -389.35507 0 1558000 -389.35726 -389.35726 -15.108649 -14.586942 -12.81408 -17.924924 -389.35726 0 1558100 -389.35739 -389.35739 2.6448944 1.7039906 -0.24819708 6.4788898 -389.35739 0 1558200 -389.35739 -389.35739 3.1276806 0.7275666 2.2687194 6.3867558 -389.35739 0 1558300 -389.3574 -389.3574 2.0705571 0.12612244 2.1535734 3.9319756 -389.3574 0 1558400 -389.3574 -389.3574 1.0467663 1.1047215 0.63081161 1.4047659 -389.3574 0 1558500 -389.3574 -389.3574 -0.032002714 -0.059552349 -0.012944516 -0.023511276 -389.3574 0 1558600 -389.3574 -389.3574 -0.0061119032 0.0011749595 -0.017649076 -0.0018615935 -389.3574 0 1558700 -389.3574 -389.3574 -0.00011195188 -0.00019314105 -5.1920083e-05 -9.0794517e-05 -389.3574 0 1558800 -389.3574 -389.3574 -4.5537741e-07 -1.4798951e-06 8.6129422e-06 -8.4991793e-06 -389.3574 0 1558900 -389.3574 -389.3574 1.654267e-09 2.8008877e-09 7.7483056e-09 -5.5863923e-09 -389.3574 0 1558911 -389.3574 -389.3574 -2.6702737e-09 9.4889428e-09 -6.683811e-09 -1.0815953e-08 -389.3574 0 Loop time of 1.34474 on 1 procs for 946 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355068238 -389.357401708 -389.357401708 Force two-norm initial, final = 0.544186 2.21671e-11 Force max component initial, final = 0.514158 1.28406e-11 Final line search alpha, max atom move = 1 1.28406e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 80.77 Neigh | 0.064422 | 0.064422 | 0.064422 | 0.0 | 4.79 Comm | 0.042022 | 0.042022 | 0.042022 | 0.0 | 3.12 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.014547 | 0.014547 | 0.014547 | 0.0 | 1.08 Other | | 0.1374 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558911 -389.36942 -389.36942 -80.920406 -65.863622 18.603257 -195.50085 -389.36942 0 1559000 -389.36971 -389.36971 -1.744003 -3.5887256 1.1408515 -2.7841351 -389.36971 0 1559100 -389.36972 -389.36972 -0.49252417 -0.74010483 -0.0094937155 -0.72797396 -389.36972 0 1559200 -389.36972 -389.36972 -0.82466911 -0.20285712 -1.0346639 -1.2364863 -389.36972 0 1559300 -389.36972 -389.36972 -0.0050432286 0.45029321 -0.88221225 0.41678935 -389.36972 0 1559400 -389.36972 -389.36972 -0.00081034117 0.19272661 -0.025043351 -0.17011429 -389.36972 0 1559500 -389.36972 -389.36972 -0.11744494 0.028114406 -0.12466707 -0.25578214 -389.36972 0 1559600 -389.36972 -389.36972 -0.015518978 -0.083853199 0.12095359 -0.083657328 -389.36972 0 1559700 -389.36972 -389.36972 -0.0001656246 -0.00016623558 -0.00031227097 -1.8367249e-05 -389.36972 0 1559800 -389.36972 -389.36972 -2.9445255e-06 -7.5313341e-06 -5.6985196e-06 4.3962773e-06 -389.36972 0 1559900 -389.36972 -389.36972 -6.6491373e-09 2.8009328e-08 -4.2526434e-08 -5.4303058e-09 -389.36972 0 1559942 -389.36972 -389.36972 -7.4695994e-09 -9.9820206e-09 -7.2545342e-09 -5.1722434e-09 -389.36972 0 Loop time of 1.3608 on 1 procs for 1031 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369417744 -389.369720591 -389.369720591 Force two-norm initial, final = 0.249255 1.92589e-11 Force max component initial, final = 0.231971 1.18425e-11 Final line search alpha, max atom move = 1 1.18425e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 77.48 Neigh | 0.053027 | 0.053027 | 0.053027 | 0.0 | 3.90 Comm | 0.066754 | 0.066754 | 0.066754 | 0.0 | 4.91 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.07 Other | | 0.1855 | | | 13.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14682 ave 14682 max 14682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14682 Ave neighs/atom = 126.569 Neighbor list builds = 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 : 1559942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559942 -389.34657 -389.34657 81.752372 18.060472 55.815651 171.38099 -389.34657 0 1560000 -389.34729 -389.34729 -0.76318114 0.2588381 -0.80775677 -1.7406248 -389.34729 0 1560100 -389.34729 -389.34729 0.98719655 1.8804621 -0.10039466 1.1815222 -389.34729 0 1560200 -389.34729 -389.34729 0.31934432 0.10580807 0.93316322 -0.080938322 -389.34729 0 1560300 -389.34729 -389.34729 0.12887445 0.13434261 0.11814974 0.13413101 -389.34729 0 1560400 -389.34729 -389.34729 7.1696935e-06 2.9763213e-05 4.5070485e-05 -5.3324617e-05 -389.34729 0 1560476 -389.34729 -389.34729 1.1641562e-06 -4.562807e-05 -1.3987667e-05 6.3108206e-05 -389.34729 0 Loop time of 0.684922 on 1 procs for 534 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346573759 -389.347291893 -389.347291893 Force two-norm initial, final = 0.236769 9.40782e-08 Force max component initial, final = 0.203326 7.48683e-08 Final line search alpha, max atom move = 1 7.48683e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57553 | 0.57553 | 0.57553 | 0.0 | 84.03 Neigh | 0.0097554 | 0.0097554 | 0.0097554 | 0.0 | 1.42 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 2.61 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.07 Other | | 0.08119 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 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 : 1560476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560476 -389.28973 -389.28973 228.79344 125.55032 94.466195 466.3638 -389.28973 0 1560500 -389.29298 -389.29298 -0.42025316 15.125564 -12.776653 -3.6096708 -389.29298 0 1560600 -389.29312 -389.29312 -5.4426646 -5.1385298 -1.4349928 -9.7544713 -389.29312 0 1560700 -389.29313 -389.29313 -2.4076557 -1.8445459 -4.1923094 -1.1861119 -389.29313 0 1560800 -389.29313 -389.29313 -2.4548887 -3.0283824 -0.80939072 -3.5268929 -389.29313 0 1560900 -389.29314 -389.29314 -0.42667978 0.40774821 -0.39286307 -1.2949245 -389.29314 0 1561000 -389.29314 -389.29314 -1.2047298 -1.478741 -1.4964467 -0.63900171 -389.29314 0 1561100 -389.29314 -389.29314 -0.50924842 -1.1359912 0.10061262 -0.49236666 -389.29314 0 1561200 -389.29314 -389.29314 -0.16602347 -0.2277822 -0.23029364 -0.03999455 -389.29314 0 1561300 -389.29314 -389.29314 -0.018412365 -0.039301441 -0.01492291 -0.0010127436 -389.29314 0 1561400 -389.29314 -389.29314 0.00044274482 0.00202476 -0.0032577123 0.0025611868 -389.29314 0 1561500 -389.29314 -389.29314 0.00073987198 0.0010145012 0.00052840033 0.0006767144 -389.29314 0 1561555 -389.29314 -389.29314 -4.9172886e-07 -8.3169244e-07 -7.4802397e-06 6.8367456e-06 -389.29314 0 Loop time of 1.25669 on 1 procs for 1079 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289728424 -389.293139396 -389.293139396 Force two-norm initial, final = 0.622095 2.16247e-07 Force max component initial, final = 0.553357 4.7923e-08 Final line search alpha, max atom move = 1 4.7923e-08 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 85.92 Neigh | 0.030586 | 0.030586 | 0.030586 | 0.0 | 2.43 Comm | 0.024335 | 0.024335 | 0.024335 | 0.0 | 1.94 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.014154 | 0.014154 | 0.014154 | 0.0 | 1.13 Other | | 0.1076 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561555 -389.20789 -389.20789 282.57669 167.27507 94.863133 585.59187 -389.20789 0 1561600 -389.21284 -389.21284 -1.3768966 -2.801618 -0.76481328 -0.5642586 -389.21284 0 1561700 -389.21302 -389.21302 -0.054480518 -0.044976478 -0.044049476 -0.0744156 -389.21302 0 1561800 -389.21302 -389.21302 -0.040675203 -0.30698856 0.091578751 0.093384205 -389.21302 0 1561900 -389.21302 -389.21302 -0.0017406766 -0.0028448992 4.852362e-05 -0.0024256543 -389.21302 0 1562000 -389.21302 -389.21302 -1.3879837e-05 -9.6172859e-06 -1.7555714e-05 -1.4466512e-05 -389.21302 0 1562002 -389.21302 -389.21302 8.4427031e-07 9.607407e-06 2.751967e-06 -9.826563e-06 -389.21302 0 Loop time of 0.375569 on 1 procs for 447 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207886625 -389.213017442 -389.213017442 Force two-norm initial, final = 0.778445 1.67076e-08 Force max component initial, final = 0.695032 1.1662e-08 Final line search alpha, max atom move = 1 1.1662e-08 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29975 | 0.29975 | 0.29975 | 0.0 | 79.81 Neigh | 0.015243 | 0.015243 | 0.015243 | 0.0 | 4.06 Comm | 0.02909 | 0.02909 | 0.02909 | 0.0 | 7.75 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.11 Other | | 0.03097 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562002 -389.10891 -389.10891 310.32833 157.66599 88.749374 684.56961 -389.10891 0 1562100 -389.11535 -389.11535 5.6237092 12.412172 -2.5284011 6.9873569 -389.11535 0 1562200 -389.11541 -389.11541 2.1308738 4.5576417 1.0819943 0.75298547 -389.11541 0 1562300 -389.11542 -389.11542 1.6025828 2.5125011 2.4749953 -0.17974784 -389.11542 0 1562400 -389.11542 -389.11542 0.17165254 0.122798 0.21087805 0.18128157 -389.11542 0 1562500 -389.11542 -389.11542 0.044998079 0.10722381 0.0027054274 0.025065 -389.11542 0 1562600 -389.11542 -389.11542 0.011117966 0.0029858297 0.026482336 0.0038857312 -389.11542 0 1562622 -389.11542 -389.11542 0.0026056682 -0.00071116471 0.0089273484 -0.00039917914 -389.11542 0 Loop time of 0.855262 on 1 procs for 620 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.108905787 -389.115415777 -389.115415777 Force two-norm initial, final = 0.890306 1.1134e-05 Force max component initial, final = 0.812811 1.06043e-05 Final line search alpha, max atom move = 1 1.06043e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67396 | 0.67396 | 0.67396 | 0.0 | 78.80 Neigh | 0.06134 | 0.06134 | 0.06134 | 0.0 | 7.17 Comm | 0.015191 | 0.015191 | 0.015191 | 0.0 | 1.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.07 Other | | 0.104 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562622 -389.00285 -389.00285 350.09732 177.80279 107.40661 765.08257 -389.00285 0 1562700 -389.01051 -389.01051 -91.828852 -112.83109 -104.2736 -58.381861 -389.01051 0 1562800 -389.0106 -389.0106 0.74500411 3.910418 1.3119416 -2.9873473 -389.0106 0 1562900 -389.01061 -389.01061 -0.16329853 -0.035067586 -0.12356398 -0.33126404 -389.01061 0 1563000 -389.01061 -389.01061 -0.011922508 -0.0107157 -0.010170777 -0.014881048 -389.01061 0 1563100 -389.01061 -389.01061 -0.00094783614 -0.0019347938 0.0024305857 -0.0033393003 -389.01061 0 1563200 -389.01061 -389.01061 -2.6474324e-07 -2.7664056e-07 2.8023143e-07 -7.9782061e-07 -389.01061 0 1563300 -389.01061 -389.01061 -1.3340335e-08 7.7778464e-08 -6.5731222e-09 -1.1122635e-07 -389.01061 0 1563400 -389.01061 -389.01061 -2.9622697e-10 -1.5610605e-09 7.2401306e-10 -5.1633483e-11 -389.01061 0 1563407 -389.01061 -389.01061 -2.7026232e-09 -1.1758994e-09 -4.0788116e-09 -2.8531586e-09 -389.01061 0 Loop time of 1.10033 on 1 procs for 785 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002846527 -389.010610423 -389.010610423 Force two-norm initial, final = 0.990747 6.16784e-12 Force max component initial, final = 0.908815 4.84772e-12 Final line search alpha, max atom move = 1 4.84772e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88979 | 0.88979 | 0.88979 | 0.0 | 80.87 Neigh | 0.06693 | 0.06693 | 0.06693 | 0.0 | 6.08 Comm | 0.03768 | 0.03768 | 0.03768 | 0.0 | 3.42 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.07 Other | | 0.105 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563407 -388.89989 -388.89989 390.61158 241.03728 121.18744 809.61001 -388.89989 0 1563500 -388.90839 -388.90839 -48.211513 -64.314429 -38.71564 -41.604469 -388.90839 0 1563600 -388.90843 -388.90843 -2.6406168 -1.8232498 -1.3127848 -4.7858158 -388.90843 0 1563700 -388.90843 -388.90843 -0.22800611 -0.49627727 -0.21599601 0.028254953 -388.90843 0 1563800 -388.90843 -388.90843 0.81802809 0.53277395 1.4641998 0.45711051 -388.90843 0 1563900 -388.90843 -388.90843 0.0039520045 0.0076076912 -0.0036040325 0.0078523548 -388.90843 0 1564000 -388.90843 -388.90843 0.00091136532 0.0012277604 0.0051127075 -0.0036063719 -388.90843 0 1564100 -388.90843 -388.90843 0.00028525947 -3.2180715e-05 0.00050605406 0.00038190505 -388.90843 0 1564124 -388.90843 -388.90843 0.00019915124 0.0013251427 -0.00021137302 -0.00051631589 -388.90843 0 Loop time of 0.97722 on 1 procs for 717 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.899885052 -388.908428502 -388.908428502 Force two-norm initial, final = 1.06052 3.11015e-06 Force max component initial, final = 0.96224 1.57602e-06 Final line search alpha, max atom move = 1 1.57602e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.784 | 0.784 | 0.784 | 0.0 | 80.23 Neigh | 0.024268 | 0.024268 | 0.024268 | 0.0 | 2.48 Comm | 0.029335 | 0.029335 | 0.029335 | 0.0 | 3.00 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.07 Other | | 0.1388 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564124 -388.80747 -388.80747 393.27078 265.46894 124.13595 790.20745 -388.80747 0 1564200 -388.81569 -388.81569 16.681949 42.895179 -4.2255145 11.376183 -388.81569 0 1564300 -388.81579 -388.81579 2.7219378 2.8820766 4.0666544 1.2170823 -388.81579 0 1564400 -388.81579 -388.81579 0.47480281 0.86919746 0.10845616 0.44675481 -388.81579 0 1564500 -388.81579 -388.81579 -0.099733214 -0.07754128 -0.056704677 -0.16495368 -388.81579 0 1564600 -388.81579 -388.81579 -0.1339649 -0.16978364 -0.1440784 -0.088032662 -388.81579 0 1564700 -388.81579 -388.81579 -0.081860224 -0.12484557 -0.074625179 -0.046109924 -388.81579 0 1564800 -388.81579 -388.81579 -0.15406432 -0.22918849 -0.19290155 -0.04010291 -388.81579 0 1564900 -388.81579 -388.81579 -0.0010331126 -0.0064869598 0.0089885835 -0.0056009616 -388.81579 0 1565000 -388.81579 -388.81579 -8.4572164e-06 3.7552007e-06 -0.00011378545 8.46586e-05 -388.81579 0 1565100 -388.81579 -388.81579 -1.2810106e-08 -4.5440995e-09 -2.2396705e-08 -1.1489514e-08 -388.81579 0 1565200 -388.81579 -388.81579 1.0594174e-08 1.2739188e-08 1.4187124e-08 4.8562105e-09 -388.81579 0 1565300 -388.81579 -388.81579 3.91779e-09 -1.3070757e-09 4.2641573e-09 8.7962885e-09 -388.81579 0 1565351 -388.81579 -388.81579 -1.3213313e-09 -4.6359346e-10 -7.1595379e-10 -2.7844468e-09 -388.81579 0 Loop time of 1.64638 on 1 procs for 1227 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 = -388.807466452 -388.815791925 -388.815791925 Force two-norm initial, final = 1.04349 3.69916e-12 Force max component initial, final = 0.939794 3.31143e-12 Final line search alpha, max atom move = 1 3.31143e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3236 | 1.3236 | 1.3236 | 0.0 | 80.40 Neigh | 0.050759 | 0.050759 | 0.050759 | 0.0 | 3.08 Comm | 0.082383 | 0.082383 | 0.082383 | 0.0 | 5.00 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.013889 | 0.013889 | 0.013889 | 0.0 | 0.84 Other | | 0.1755 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565351 -388.72945 -388.72945 374.62599 276.47037 113.78298 733.62461 -388.72945 0 1565400 -388.73685 -388.73685 9.6249368 10.513275 8.636208 9.7253273 -388.73685 0 1565500 -388.73712 -388.73712 -4.5501471 -7.7234087 -5.2908827 -0.63614984 -388.73712 0 1565600 -388.73715 -388.73715 -3.6930021 -2.3388628 -7.594936 -1.1452075 -388.73715 0 1565700 -388.73716 -388.73716 -1.6103126 -2.357711 -1.9373412 -0.53588566 -388.73716 0 1565800 -388.73718 -388.73718 0.031065319 0.52278605 -0.19462337 -0.23496672 -388.73718 0 1565900 -388.73718 -388.73718 -0.039748056 0.40913947 -0.33413257 -0.19425108 -388.73718 0 1566000 -388.73719 -388.73719 0.032973247 0.23647397 -0.19009727 0.052543044 -388.73719 0 1566100 -388.73719 -388.73719 -0.004749351 0.0037527746 -0.0086541312 -0.0093466965 -388.73719 0 1566200 -388.73719 -388.73719 -0.00021962461 0.0013670293 -0.0019024899 -0.00012341321 -388.73719 0 1566300 -388.73719 -388.73719 -2.4198356e-07 -2.3005893e-06 1.3904862e-06 1.8415251e-07 -388.73719 0 1566400 -388.73719 -388.73719 -1.6202469e-07 -2.7891473e-08 -3.2284477e-07 -1.3533784e-07 -388.73719 0 1566500 -388.73719 -388.73719 1.2258789e-09 1.4557548e-09 5.6825292e-10 1.653629e-09 -388.73719 0 1566522 -388.73719 -388.73719 2.6524266e-10 -2.4500358e-09 4.6601214e-09 -1.4143576e-09 -388.73719 0 Loop time of 1.5935 on 1 procs for 1171 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 = -388.729446622 -388.737185035 -388.737185035 Force two-norm initial, final = 0.978201 7.26075e-12 Force max component initial, final = 0.873113 5.55098e-12 Final line search alpha, max atom move = 1 5.55098e-12 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.346 | 1.346 | 1.346 | 0.0 | 84.47 Neigh | 0.068931 | 0.068931 | 0.068931 | 0.0 | 4.33 Comm | 0.047656 | 0.047656 | 0.047656 | 0.0 | 2.99 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.07 Other | | 0.1296 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566522 -388.6686 -388.6686 316.01831 246.48611 82.258096 619.31073 -388.6686 0 1566600 -388.67462 -388.67462 -36.080651 -38.448001 -46.849962 -22.943989 -388.67462 0 1566700 -388.67471 -388.67471 -6.5234809 -4.9105955 -6.0386224 -8.6212248 -388.67471 0 1566800 -388.67473 -388.67473 -6.2973293 -6.7965522 -2.8198966 -9.2755392 -388.67473 0 1566900 -388.67476 -388.67476 4.1585102 -3.1097991 8.3329156 7.2524142 -388.67476 0 1567000 -388.67476 -388.67476 0.80542389 0.60551312 0.96276404 0.8479945 -388.67476 0 1567100 -388.67476 -388.67476 0.69342368 0.19005369 0.25419207 1.6360253 -388.67476 0 1567200 -388.67476 -388.67476 0.2092282 0.47528419 0.12582821 0.026572199 -388.67476 0 1567300 -388.67476 -388.67476 0.00075784818 0.0016265992 0.00040254602 0.00024439929 -388.67476 0 1567400 -388.67476 -388.67476 -0.0042968104 -0.0044066369 -0.0023899408 -0.0060938533 -388.67476 0 1567500 -388.67476 -388.67476 -1.4491074e-05 -1.7461891e-05 -1.2500135e-05 -1.3511196e-05 -388.67476 0 1567600 -388.67476 -388.67476 -5.4751297e-07 6.7552994e-07 -6.9211343e-07 -1.6259554e-06 -388.67476 0 1567700 -388.67476 -388.67476 -8.5843748e-08 -4.157584e-08 -7.6675308e-08 -1.392801e-07 -388.67476 0 1567800 -388.67476 -388.67476 1.6059746e-08 -3.1348553e-09 5.510091e-09 4.5804002e-08 -388.67476 0 1567811 -388.67476 -388.67476 -2.6282899e-09 -1.5845662e-09 -3.1888552e-09 -3.1114484e-09 -388.67476 0 Loop time of 1.77849 on 1 procs for 1289 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 = -388.668595186 -388.67476233 -388.67476233 Force two-norm initial, final = 0.828717 1.42976e-11 Force max component initial, final = 0.737602 3.80114e-12 Final line search alpha, max atom move = 1 3.80114e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5024 | 1.5024 | 1.5024 | 0.0 | 84.48 Neigh | 0.057959 | 0.057959 | 0.057959 | 0.0 | 3.26 Comm | 0.042623 | 0.042623 | 0.042623 | 0.0 | 2.40 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.07 Other | | 0.174 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567811 -388.62433 -388.62433 263.51485 265.58002 43.429994 481.53455 -388.62433 0 1567900 -388.62906 -388.62906 5.3695585 5.3984911 -2.2745764 12.984761 -388.62906 0 1568000 -388.62908 -388.62908 1.2494888 0.74530687 3.4277545 -0.42459497 -388.62908 0 1568100 -388.62908 -388.62908 1.8659612 0.83873347 1.0691558 3.6899943 -388.62908 0 1568200 -388.62908 -388.62908 -1.0544051 -0.86474748 -1.5076881 -0.79077979 -388.62908 0 1568300 -388.62908 -388.62908 -0.38048281 0.067075776 -0.46599878 -0.74252544 -388.62908 0 1568400 -388.62908 -388.62908 -0.024521275 0.017252734 -0.0071228987 -0.08369366 -388.62908 0 1568500 -388.62908 -388.62908 -0.087817398 -0.014982582 -0.15850686 -0.089962748 -388.62908 0 1568578 -388.62908 -388.62908 0.0366993 0.042519441 0.034021006 0.033557452 -388.62908 0 Loop time of 1.05466 on 1 procs for 767 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 = -388.624327059 -388.629084274 -388.629084274 Force two-norm initial, final = 0.679552 7.64175e-05 Force max component initial, final = 0.573888 5.06968e-05 Final line search alpha, max atom move = 1 5.06968e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85413 | 0.85413 | 0.85413 | 0.0 | 80.99 Neigh | 0.060023 | 0.060023 | 0.060023 | 0.0 | 5.69 Comm | 0.069105 | 0.069105 | 0.069105 | 0.0 | 6.55 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.07 Other | | 0.07051 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14562 Ave neighs/atom = 125.534 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568578 -388.59805 -388.59805 215.78194 261.70842 17.255594 368.38182 -388.59805 0 1568600 -388.6007 -388.6007 -10.367684 35.739578 -59.371652 -7.4709785 -388.6007 0 1568700 -388.60177 -388.60177 1.0684068 3.7694455 -1.267014 0.7027888 -388.60177 0 1568800 -388.60178 -388.60178 -0.17154529 -0.5382951 -0.40999499 0.43365422 -388.60178 0 1568900 -388.60178 -388.60178 -0.03216321 0.13691849 -0.12575119 -0.10765693 -388.60178 0 1569000 -388.60178 -388.60178 -0.0025585966 -0.0010250728 -0.0098643089 0.0032135921 -388.60178 0 1569100 -388.60178 -388.60178 -8.8447041e-07 -6.6374892e-06 -5.9275992e-07 4.5768379e-06 -388.60178 0 1569139 -388.60178 -388.60178 2.5107787e-06 1.1744115e-05 3.280199e-06 -7.4919779e-06 -388.60178 0 Loop time of 0.771392 on 1 procs for 561 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598048626 -388.601784124 -388.601784124 Force two-norm initial, final = 0.553826 1.72023e-08 Force max component initial, final = 0.439322 1.40128e-08 Final line search alpha, max atom move = 1 1.40128e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60384 | 0.60384 | 0.60384 | 0.0 | 78.28 Neigh | 0.042268 | 0.042268 | 0.042268 | 0.0 | 5.48 Comm | 0.029565 | 0.029565 | 0.029565 | 0.0 | 3.83 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.07 Other | | 0.09509 | | | 12.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569139 -388.58758 -388.58758 136.65333 180.59523 3.1044979 226.26027 -388.58758 0 1569200 -388.58948 -388.58948 -3.8753201 -11.356873 -15.118008 14.84892 -388.58948 0 1569300 -388.58971 -388.58971 -3.543304 -6.5183764 -2.5108537 -1.6006819 -388.58971 0 1569400 -388.58979 -388.58979 2.4605411 2.9057896 1.7929381 2.6828955 -388.58979 0 1569500 -388.58979 -388.58979 -2.9146923 -3.2888252 -3.2043895 -2.2508621 -388.58979 0 1569600 -388.58979 -388.58979 0.007548707 0.0077111171 0.0075527124 0.0073822915 -388.58979 0 1569700 -388.58979 -388.58979 -0.00070950085 -0.00063873297 -0.00084047158 -0.00064929799 -388.58979 0 1569800 -388.58979 -388.58979 1.0514995e-05 1.1273647e-05 8.151091e-06 1.2120248e-05 -388.58979 0 1569894 -388.58979 -388.58979 -2.676592e-07 -4.3743481e-07 -2.7774717e-07 -8.7795629e-08 -388.58979 0 Loop time of 1.12992 on 1 procs for 755 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 = -388.587579071 -388.589788254 -388.589788254 Force two-norm initial, final = 0.352351 6.29318e-10 Force max component initial, final = 0.270021 5.22348e-10 Final line search alpha, max atom move = 1 5.22348e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87595 | 0.87595 | 0.87595 | 0.0 | 77.52 Neigh | 0.12957 | 0.12957 | 0.12957 | 0.0 | 11.47 Comm | 0.04862 | 0.04862 | 0.04862 | 0.0 | 4.30 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.07 Other | | 0.07489 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569894 -388.58716 -388.58716 58.263685 74.045068 0.48695156 100.25903 -388.58716 0 1569900 -388.58728 -388.58728 9.623399 13.178717 2.1779689 13.513511 -388.58728 0 1570000 -388.58754 -388.58754 -5.6366157 -3.8678864 -4.5602567 -8.4817041 -388.58754 0 1570100 -388.58756 -388.58756 -0.2549665 -0.17596599 -0.46408743 -0.12484609 -388.58756 0 1570200 -388.58756 -388.58756 -0.0061489627 0.0030607489 0.10841944 -0.12992707 -388.58756 0 1570300 -388.58756 -388.58756 7.7865572e-06 -4.8158066e-05 -1.903532e-06 7.3421269e-05 -388.58756 0 1570400 -388.58756 -388.58756 -6.4826133e-10 1.2613053e-07 -1.7720981e-07 4.9134495e-08 -388.58756 0 1570433 -388.58756 -388.58756 3.1063095e-06 3.6718563e-06 4.0859558e-06 1.5611165e-06 -388.58756 0 Loop time of 0.789343 on 1 procs for 539 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 = -388.587162 -388.587556341 -388.587556341 Force two-norm initial, final = 0.15103 6.88533e-09 Force max component initial, final = 0.119732 4.88164e-09 Final line search alpha, max atom move = 1 4.88164e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62703 | 0.62703 | 0.62703 | 0.0 | 79.44 Neigh | 0.040848 | 0.040848 | 0.040848 | 0.0 | 5.17 Comm | 0.029108 | 0.029108 | 0.029108 | 0.0 | 3.69 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.07 Other | | 0.09171 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570433 -388.59081 -388.59081 -28.67949 -28.293715 -12.460159 -45.284597 -388.59081 0 1570500 -388.59093 -388.59093 10.435344 15.12564 -6.1186175 22.29901 -388.59093 0 1570600 -388.59093 -388.59093 0.094349654 0.24455104 0.35780635 -0.31930843 -388.59093 0 1570700 -388.59093 -388.59093 0.016205414 0.013246343 0.023593936 0.011775963 -388.59093 0 1570800 -388.59093 -388.59093 -0.00049895882 -0.00075372619 -0.00109511 0.00035195975 -388.59093 0 1570900 -388.59093 -388.59093 0.00021024098 0.00026341902 0.00027310497 9.4198963e-05 -388.59093 0 1570966 -388.59093 -388.59093 9.6233229e-05 0.00013623947 0.00059272116 -0.00044026095 -388.59093 0 Loop time of 0.724567 on 1 procs for 533 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 = -388.590814134 -388.590928203 -388.590928203 Force two-norm initial, final = 0.0675484 9.26563e-07 Force max component initial, final = 0.0540968 7.07927e-07 Final line search alpha, max atom move = 1 7.07927e-07 Iterations, force evaluations = 533 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59493 | 0.59493 | 0.59493 | 0.0 | 82.11 Neigh | 0.0086355 | 0.0086355 | 0.0086355 | 0.0 | 1.19 Comm | 0.056224 | 0.056224 | 0.056224 | 0.0 | 7.76 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.08 Other | | 0.06414 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14532 ave 14532 max 14532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14532 Ave neighs/atom = 125.276 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570966 -388.60057 -388.60057 -119.98466 -158.78398 -20.04866 -181.12135 -388.60057 0 1571000 -388.60165 -388.60165 10.222628 -2.4548277 76.732046 -43.609336 -388.60165 0 1571100 -388.60191 -388.60191 10.928415 -1.6941601 25.554718 8.9246865 -388.60191 0 1571200 -388.60196 -388.60196 7.2669717 12.485935 -1.8966054 11.211586 -388.60196 0 1571300 -388.60199 -388.60199 4.5947127 2.4553193 10.696412 0.63240689 -388.60199 0 1571400 -388.60203 -388.60203 -0.74494594 -0.93013349 -0.74579395 -0.55891036 -388.60203 0 1571500 -388.60203 -388.60203 -0.13847384 -0.07939463 -0.15567452 -0.18035238 -388.60203 0 1571600 -388.60203 -388.60203 -0.085985731 -0.05676163 -0.14127517 -0.059920397 -388.60203 0 1571700 -388.60203 -388.60203 -0.0005921405 -0.00057832131 0.00016602289 -0.0013641231 -388.60203 0 1571800 -388.60203 -388.60203 -6.5210069e-05 -7.1243147e-05 -6.8715666e-05 -5.5671393e-05 -388.60203 0 1571900 -388.60203 -388.60203 -3.3730159e-08 -5.1544726e-07 -3.502733e-08 4.4928412e-07 -388.60203 0 1572000 -388.60203 -388.60203 -3.8811534e-09 1.6095773e-07 -1.837127e-07 1.1111508e-08 -388.60203 0 1572081 -388.60203 -388.60203 3.0746022e-09 6.5363589e-09 7.8250412e-09 -5.1375936e-09 -388.60203 0 Loop time of 1.71794 on 1 procs for 1115 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 = -388.600572448 -388.602028672 -388.602028672 Force two-norm initial, final = 0.294812 1.39184e-11 Force max component initial, final = 0.216333 9.33969e-12 Final line search alpha, max atom move = 1 9.33969e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3077 | 1.3077 | 1.3077 | 0.0 | 76.12 Neigh | 0.1725 | 0.1725 | 0.1725 | 0.0 | 10.04 Comm | 0.048195 | 0.048195 | 0.048195 | 0.0 | 2.81 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.06 Other | | 0.1883 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 292 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572081 -388.62219 -388.62219 -189.25356 -242.73085 -29.315108 -295.71471 -388.62219 0 1572100 -388.62454 -388.62454 55.975925 54.963507 57.72646 55.237809 -388.62454 0 1572200 -388.62579 -388.62579 -2.8204224 -22.08413 19.173369 -5.5505064 -388.62579 0 1572300 -388.62584 -388.62584 1.4510182 1.4611341 2.0717721 0.8201484 -388.62584 0 1572400 -388.62584 -388.62584 0.47429237 0.58714109 0.171516 0.66422003 -388.62584 0 1572500 -388.62584 -388.62584 0.74158876 0.87134108 -0.0088417749 1.362267 -388.62584 0 1572600 -388.62584 -388.62584 0.35553622 0.40750912 0.35547565 0.30362387 -388.62584 0 1572700 -388.62584 -388.62584 0.56551849 0.59020035 0.55561172 0.55074341 -388.62584 0 1572800 -388.62584 -388.62584 0.0026585377 0.0051409157 0.0023678074 0.00046688982 -388.62584 0 1572900 -388.62584 -388.62584 1.2875488e-05 1.6497681e-05 1.9086426e-05 3.0423575e-06 -388.62584 0 1573000 -388.62584 -388.62584 6.5917676e-09 6.8276674e-08 -6.8548745e-08 2.0047373e-08 -388.62584 0 1573049 -388.62584 -388.62584 -2.6016053e-08 -1.159223e-08 -5.4642169e-08 -1.181376e-08 -388.62584 0 Loop time of 1.3355 on 1 procs for 968 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 = -388.622189045 -388.625840096 -388.625840096 Force two-norm initial, final = 0.469282 7.63801e-11 Force max component initial, final = 0.35302 6.51657e-11 Final line search alpha, max atom move = 1 6.51657e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0178 | 1.0178 | 1.0178 | 0.0 | 76.21 Neigh | 0.067607 | 0.067607 | 0.067607 | 0.0 | 5.06 Comm | 0.083983 | 0.083983 | 0.083983 | 0.0 | 6.29 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.07 Other | | 0.165 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 156 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573049 -388.6622 -388.6622 -249.9955 -292.04981 -46.74354 -411.19316 -388.6622 0 1573100 -388.66692 -388.66692 16.337152 16.352008 19.699475 12.959973 -388.66692 0 1573200 -388.66737 -388.66737 7.8557751 0.34086508 8.105603 15.120857 -388.66737 0 1573300 -388.66739 -388.66739 -0.46095063 -1.375338 0.90182161 -0.90933549 -388.66739 0 1573400 -388.66739 -388.66739 0.015134574 0.10127078 -0.0083306322 -0.047536425 -388.66739 0 1573500 -388.66739 -388.66739 0.0011776794 0.00096538496 0.00076652944 0.0018011237 -388.66739 0 1573600 -388.66739 -388.66739 -1.187204e-06 2.1232003e-06 3.757002e-06 -9.4418143e-06 -388.66739 0 1573686 -388.66739 -388.66739 -3.4470076e-08 -2.2889005e-07 1.9321517e-07 -6.7735355e-08 -388.66739 0 Loop time of 0.855291 on 1 procs for 637 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 = -388.662204252 -388.667385836 -388.667385836 Force two-norm initial, final = 0.621924 3.54009e-09 Force max component initial, final = 0.490525 8.34222e-10 Final line search alpha, max atom move = 1 8.34222e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68047 | 0.68047 | 0.68047 | 0.0 | 79.56 Neigh | 0.060368 | 0.060368 | 0.060368 | 0.0 | 7.06 Comm | 0.030869 | 0.030869 | 0.030869 | 0.0 | 3.61 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.06 Other | | 0.08292 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573686 -388.72041 -388.72041 -272.25208 -252.2378 -69.263586 -495.25487 -388.72041 0 1573700 -388.72454 -388.72454 -26.020791 -96.286301 -71.124628 89.348555 -388.72454 0 1573800 -388.72615 -388.72615 -7.0408512 -9.4842631 -14.038348 2.4000574 -388.72615 0 1573900 -388.72616 -388.72616 -5.1225451 -6.4727663 -11.761247 2.8663784 -388.72616 0 1574000 -388.72617 -388.72617 -2.3285021 -2.7697286 0.24720931 -4.4629871 -388.72617 0 1574100 -388.72618 -388.72618 -0.67844388 -0.23704282 -0.64572979 -1.152559 -388.72618 0 1574200 -388.72618 -388.72618 -1.7059038 -2.7259278 -1.8191498 -0.57263391 -388.72618 0 1574300 -388.72618 -388.72618 -0.4946224 -0.75849403 -0.35302468 -0.37234851 -388.72618 0 1574400 -388.72618 -388.72618 0.2293222 0.31690265 -1.0372874 1.4083513 -388.72618 0 1574500 -388.72618 -388.72618 -0.000140181 0.0054244521 -3.5723655e-05 -0.0058092714 -388.72618 0 1574600 -388.72618 -388.72618 -0.00025594061 -0.00027541695 -0.00022876018 -0.0002636447 -388.72618 0 1574700 -388.72618 -388.72618 -1.0196162e-07 -1.0338918e-07 -1.1379899e-06 9.3549427e-07 -388.72618 0 1574764 -388.72618 -388.72618 -8.2908895e-09 1.7855309e-07 -6.1444295e-08 -1.4198146e-07 -388.72618 0 Loop time of 1.44109 on 1 procs for 1078 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 = -388.720408844 -388.726180883 -388.726180883 Force two-norm initial, final = 0.691667 2.94344e-10 Force max component initial, final = 0.590379 2.12725e-10 Final line search alpha, max atom move = 1 2.12725e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.172 | 1.172 | 1.172 | 0.0 | 81.32 Neigh | 0.040951 | 0.040951 | 0.040951 | 0.0 | 2.84 Comm | 0.057902 | 0.057902 | 0.057902 | 0.0 | 4.02 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.07 Other | | 0.1691 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574764 -388.79371 -388.79371 -317.70362 -266.13268 -98.845546 -588.13263 -388.79371 0 1574800 -388.79997 -388.79997 -22.600066 -50.51188 -0.94110469 -16.347214 -388.79997 0 1574900 -388.80041 -388.80041 1.6435842 15.752808 -18.025873 7.2038173 -388.80041 0 1575000 -388.80043 -388.80043 0.94193863 0.70011698 1.2409515 0.88474741 -388.80043 0 1575100 -388.80043 -388.80043 -0.20803278 0.15087998 -0.60533936 -0.16963894 -388.80043 0 1575200 -388.80043 -388.80043 -0.017660652 0.0050931497 0.067787323 -0.12586243 -388.80043 0 1575300 -388.80043 -388.80043 -0.042047453 -0.044266339 -0.045753737 -0.036122284 -388.80043 0 1575400 -388.80043 -388.80043 -0.00042785891 -0.001036445 -0.0020599581 0.0018128263 -388.80043 0 1575469 -388.80043 -388.80043 2.6941284e-05 -0.00041685789 -0.005483789 0.0059814707 -388.80043 0 Loop time of 1.00012 on 1 procs for 705 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 = -388.793709404 -388.800427137 -388.800427137 Force two-norm initial, final = 0.807639 1.17578e-05 Force max component initial, final = 0.700622 7.12559e-06 Final line search alpha, max atom move = 1 7.12559e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78559 | 0.78559 | 0.78559 | 0.0 | 78.55 Neigh | 0.071266 | 0.071266 | 0.071266 | 0.0 | 7.13 Comm | 0.018508 | 0.018508 | 0.018508 | 0.0 | 1.85 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.07 Other | | 0.1239 | | | 12.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14600 ave 14600 max 14600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14600 Ave neighs/atom = 125.862 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575469 -388.88101 -388.88101 -358.96723 -275.13627 -112.50412 -689.2613 -388.88101 0 1575500 -388.88846 -388.88846 -25.719209 -29.87883 41.775924 -89.054719 -388.88846 0 1575600 -388.88895 -388.88895 0.97998335 4.1208497 0.28051919 -1.4614188 -388.88895 0 1575700 -388.88896 -388.88896 1.209666 2.4309704 -0.30665949 1.504687 -388.88896 0 1575800 -388.88896 -388.88896 0.76210121 0.27426874 0.39734013 1.6146948 -388.88896 0 1575900 -388.88896 -388.88896 0.033183549 -0.037927121 -0.052616386 0.19009415 -388.88896 0 1576000 -388.88896 -388.88896 0.0032653115 0.0027534037 0.0032716996 0.0037708311 -388.88896 0 1576036 -388.88896 -388.88896 0.00039848792 0.00074513796 3.1384259e-06 0.00044718737 -388.88896 0 Loop time of 0.809008 on 1 procs for 567 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 = -388.88100745 -388.888964196 -388.888964196 Force two-norm initial, final = 0.927072 1.78742e-06 Force max component initial, final = 0.820534 8.86478e-07 Final line search alpha, max atom move = 1 8.86478e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63207 | 0.63207 | 0.63207 | 0.0 | 78.13 Neigh | 0.057996 | 0.057996 | 0.057996 | 0.0 | 7.17 Comm | 0.014714 | 0.014714 | 0.014714 | 0.0 | 1.82 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.07 Other | | 0.1036 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576036 -388.9815 -388.9815 -387.81495 -270.05166 -113.65635 -779.73684 -388.9815 0 1576100 -388.99021 -388.99021 6.4341044 0.34163601 5.4112156 13.549462 -388.99021 0 1576200 -388.99037 -388.99037 -3.748265 -5.3255185 -1.7538002 -4.1654764 -388.99037 0 1576300 -388.99038 -388.99038 -7.1923191 -8.2985126 -2.3287741 -10.949671 -388.99038 0 1576400 -388.9904 -388.9904 14.763141 19.461426 15.545353 9.2826447 -388.9904 0 1576500 -388.99041 -388.99041 -0.9766067 -0.95829766 -1.8880574 -0.083465022 -388.99041 0 1576600 -388.99041 -388.99041 -1.3440292 -2.2379254 -1.6590218 -0.13514026 -388.99041 0 1576700 -388.99041 -388.99041 -0.51207781 -0.20053902 -1.1386326 -0.19706177 -388.99041 0 1576800 -388.99041 -388.99041 0.46122444 0.42462315 0.30235058 0.65669959 -388.99041 0 1576900 -388.99041 -388.99041 0.11855913 0.30911675 0.14432026 -0.097759623 -388.99041 0 1577000 -388.99041 -388.99041 0.014128519 0.013428274 0.036651292 -0.0076940082 -388.99041 0 1577100 -388.99041 -388.99041 0.10844778 0.022951805 0.12086401 0.18152752 -388.99041 0 1577157 -388.99041 -388.99041 -0.00080131118 -0.0010189828 -0.0017689301 0.00038397938 -388.99041 0 Loop time of 1.50559 on 1 procs for 1121 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 = -388.98150423 -388.990407454 -388.990407454 Force two-norm initial, final = 1.0274 3.94908e-06 Force max component initial, final = 0.92757 2.10254e-06 Final line search alpha, max atom move = 1 2.10254e-06 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1662 | 1.1662 | 1.1662 | 0.0 | 77.46 Neigh | 0.11851 | 0.11851 | 0.11851 | 0.0 | 7.87 Comm | 0.070546 | 0.070546 | 0.070546 | 0.0 | 4.69 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.07 Other | | 0.1491 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577157 -389.09142 -389.09142 -383.3758 -224.07476 -103.93105 -822.1216 -389.09142 0 1577200 -389.10002 -389.10002 115.32598 120.12536 94.812799 131.03978 -389.10002 0 1577300 -389.10038 -389.10038 -13.01699 -11.215756 -14.155766 -13.679449 -389.10038 0 1577400 -389.1004 -389.1004 -3.6021798 -2.9324875 -2.0608364 -5.8132155 -389.1004 0 1577500 -389.1004 -389.1004 -3.0696178 -4.0213227 -2.8287104 -2.3588203 -389.1004 0 1577600 -389.10042 -389.10042 1.4325052 0.065127569 3.4222569 0.81013124 -389.10042 0 1577700 -389.10042 -389.10042 0.76179307 0.6862182 1.3527128 0.24644819 -389.10042 0 1577800 -389.10042 -389.10042 0.84793189 0.30881418 1.9405007 0.29448082 -389.10042 0 1577900 -389.10042 -389.10042 0.0037643793 0.037242574 -0.013192328 -0.012757108 -389.10042 0 1578000 -389.10042 -389.10042 0.020916734 0.018221815 0.019137909 0.025390478 -389.10042 0 1578027 -389.10042 -389.10042 -0.00027075508 0.00070695942 0.00091841943 -0.0024376441 -389.10042 0 Loop time of 1.28149 on 1 procs for 870 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091423266 -389.100417906 -389.100417906 Force two-norm initial, final = 1.059 3.30505e-06 Force max component initial, final = 0.977286 2.89827e-06 Final line search alpha, max atom move = 1 2.89827e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94523 | 0.94523 | 0.94523 | 0.0 | 73.76 Neigh | 0.11305 | 0.11305 | 0.11305 | 0.0 | 8.82 Comm | 0.035175 | 0.035175 | 0.035175 | 0.0 | 2.74 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.07 Other | | 0.1869 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 124 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578027 -389.20244 -389.20244 -365.65852 -188.95464 -93.185977 -814.83495 -389.20244 0 1578100 -389.2104 -389.2104 50.996462 67.057682 1.5201084 84.411594 -389.2104 0 1578200 -389.21056 -389.21056 -4.5432948 -7.0275497 -3.1782396 -3.4240951 -389.21056 0 1578300 -389.21056 -389.21056 -0.32607259 1.6679861 -0.6287655 -2.0174384 -389.21056 0 1578400 -389.21056 -389.21056 -0.032713866 0.14313978 0.14350284 -0.38478422 -389.21056 0 1578500 -389.21056 -389.21056 0.0027450394 0.0012186551 0.0060918812 0.00092458179 -389.21056 0 1578600 -389.21056 -389.21056 3.4631916e-05 1.4103116e-05 8.3839249e-05 5.9533827e-06 -389.21056 0 1578611 -389.21056 -389.21056 -6.349274e-05 -1.8911564e-05 -0.00014008771 -3.147895e-05 -389.21056 0 Loop time of 0.77007 on 1 procs for 584 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202435255 -389.210563458 -389.210563458 Force two-norm initial, final = 1.03839 1.81929e-07 Force max component initial, final = 0.967984 1.66311e-07 Final line search alpha, max atom move = 1 1.66311e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59658 | 0.59658 | 0.59658 | 0.0 | 77.47 Neigh | 0.070018 | 0.070018 | 0.070018 | 0.0 | 9.09 Comm | 0.026924 | 0.026924 | 0.026924 | 0.0 | 3.50 Output | 0.016262 | 0.016262 | 0.016262 | 0.0 | 2.11 Modify | 0.01712 | 0.01712 | 0.01712 | 0.0 | 2.22 Other | | 0.04317 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578611 -389.30307 -389.30307 -333.93845 -174.65262 -91.344799 -735.81792 -389.30307 0 1578700 -389.30968 -389.30968 8.0117076 6.9616769 10.874797 6.198649 -389.30968 0 1578800 -389.30971 -389.30971 0.82948552 5.4737215 -0.33541454 -2.6498504 -389.30971 0 1578900 -389.30972 -389.30972 0.3368397 0.32512627 0.28545807 0.39993476 -389.30972 0 1579000 -389.30972 -389.30972 0.02731717 -0.019857227 0.15181003 -0.050001296 -389.30972 0 1579100 -389.30972 -389.30972 0.010508022 -0.0069657077 0.043253428 -0.004763656 -389.30972 0 1579200 -389.30972 -389.30972 0.002023541 0.003053002 0.0015339912 0.0014836299 -389.30972 0 1579300 -389.30972 -389.30972 0.0016590435 0.0036875571 0.0013026518 -1.3078213e-05 -389.30972 0 1579400 -389.30972 -389.30972 8.6422416e-06 7.8623145e-06 9.3841641e-06 8.6802462e-06 -389.30972 0 1579500 -389.30972 -389.30972 1.471014e-08 1.52164e-08 2.1182033e-08 7.731987e-09 -389.30972 0 1579528 -389.30972 -389.30972 6.4639377e-09 -4.9404252e-09 -1.2269413e-09 2.555918e-08 -389.30972 0 Loop time of 1.19677 on 1 procs for 917 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303067246 -389.309715773 -389.309715773 Force two-norm initial, final = 0.941634 3.11863e-11 Force max component initial, final = 0.873632 3.03528e-11 Final line search alpha, max atom move = 1 3.03528e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97135 | 0.97135 | 0.97135 | 0.0 | 81.16 Neigh | 0.084103 | 0.084103 | 0.084103 | 0.0 | 7.03 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 1.81 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.07 Other | | 0.1186 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 114 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579528 -389.38259 -389.38259 -268.18303 -105.24042 -97.821685 -601.48698 -389.38259 0 1579600 -389.38715 -389.38715 1.792402 18.607311 -2.2216576 -11.008448 -389.38715 0 1579700 -389.3872 -389.3872 0.21205467 0.23490585 0.24243135 0.15882681 -389.3872 0 1579800 -389.3872 -389.3872 0.11345736 0.15544407 0.089990879 0.094937129 -389.3872 0 1579900 -389.3872 -389.3872 6.9765924e-05 0.00011254216 -0.00062284211 0.00071959773 -389.3872 0 1580000 -389.3872 -389.3872 -3.2729027e-07 4.808061e-07 1.4543559e-06 -2.9170328e-06 -389.3872 0 1580070 -389.3872 -389.3872 2.826077e-10 -1.9517755e-09 4.085084e-11 2.7587477e-09 -389.3872 0 Loop time of 0.720789 on 1 procs for 542 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382591134 -389.387204951 -389.387204951 Force two-norm initial, final = 0.766028 5.92148e-12 Force max component initial, final = 0.713807 3.27457e-12 Final line search alpha, max atom move = 1 3.27457e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55961 | 0.55961 | 0.55961 | 0.0 | 77.64 Neigh | 0.039604 | 0.039604 | 0.039604 | 0.0 | 5.49 Comm | 0.037114 | 0.037114 | 0.037114 | 0.0 | 5.15 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.07 Other | | 0.08388 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580070 -389.43191 -389.43191 -158.64762 -5.371817 -79.214058 -391.35699 -389.43191 0 1580100 -389.4335 -389.4335 2.4850151 1.9644972 3.6198619 1.8706861 -389.4335 0 1580200 -389.43361 -389.43361 1.0600272 0.69891957 2.0202835 0.46087853 -389.43361 0 1580300 -389.43361 -389.43361 0.18385339 0.1320246 0.25091687 0.16861871 -389.43361 0 1580400 -389.43361 -389.43361 0.2221466 0.51764326 -0.23582001 0.38461656 -389.43361 0 1580500 -389.43361 -389.43361 -0.0084968207 0.054349807 -0.039169268 -0.040671001 -389.43361 0 1580600 -389.43361 -389.43361 -0.0015422964 -0.0031476392 -0.0022786172 0.00079936721 -389.43361 0 1580700 -389.43361 -389.43361 -0.00026905126 -0.0017522581 -0.00033671156 0.0012818159 -389.43361 0 1580800 -389.43361 -389.43361 -0.00060195375 -0.00074371929 -0.0008503253 -0.00021181665 -389.43361 0 1580900 -389.43361 -389.43361 1.0487856e-07 5.6344562e-08 1.4065919e-07 1.1763192e-07 -389.43361 0 1580937 -389.43361 -389.43361 -1.2177134e-08 -2.7979089e-08 -1.7178996e-08 8.6266831e-09 -389.43361 0 Loop time of 1.10775 on 1 procs for 867 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43191117 -389.433609711 -389.433609711 Force two-norm initial, final = 0.492447 5.56169e-11 Force max component initial, final = 0.464266 3.31774e-11 Final line search alpha, max atom move = 1 3.31774e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93841 | 0.93841 | 0.93841 | 0.0 | 84.71 Neigh | 0.038568 | 0.038568 | 0.038568 | 0.0 | 3.48 Comm | 0.034827 | 0.034827 | 0.034827 | 0.0 | 3.14 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.0086286 | 0.0086286 | 0.0086286 | 0.0 | 0.78 Other | | 0.08715 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580937 -389.44081 -389.44081 -0.81856045 57.83175 -31.554491 -28.732941 -389.44081 0 1581000 -389.44082 -389.44082 2.2923277 2.4600685 1.261048 3.1558665 -389.44082 0 1581100 -389.44082 -389.44082 0.31605446 0.89636182 0.17384691 -0.12204534 -389.44082 0 1581200 -389.44082 -389.44082 0.45456792 0.29423571 0.33131649 0.73815156 -389.44082 0 1581300 -389.44082 -389.44082 0.001868333 0.01338871 2.1015062e-05 -0.0078047258 -389.44082 0 1581400 -389.44082 -389.44082 4.397876e-05 0.00029320996 9.7194794e-05 -0.00025846847 -389.44082 0 1581500 -389.44082 -389.44082 1.214085e-06 3.0391191e-08 3.4826127e-06 1.2925118e-07 -389.44082 0 1581600 -389.44082 -389.44082 1.3412972e-07 1.7697827e-07 1.1384303e-07 1.1156787e-07 -389.44082 0 1581638 -389.44082 -389.44082 1.8152112e-08 1.29004e-08 -1.6485311e-08 5.8041248e-08 -389.44082 0 Loop time of 0.818756 on 1 procs for 701 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44080728 -389.440816318 -389.440816318 Force two-norm initial, final = 0.0853486 8.09286e-11 Force max component initial, final = 0.0685918 6.88431e-11 Final line search alpha, max atom move = 1 6.88431e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68196 | 0.68196 | 0.68196 | 0.0 | 83.29 Neigh | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.08 Comm | 0.034268 | 0.034268 | 0.034268 | 0.0 | 4.19 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.07 Other | | 0.1012 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 1581638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581638 -389.41288 -389.41288 129.59077 84.817244 9.160177 294.7949 -389.41288 0 1581700 -389.41409 -389.41409 4.5435059 2.8680066 5.820662 4.9418491 -389.41409 0 1581800 -389.4141 -389.4141 -0.1095109 0.16738882 -0.2714095 -0.22451203 -389.4141 0 1581900 -389.4141 -389.4141 -0.024162265 -0.085396282 0.023036486 -0.010127 -389.4141 0 1582000 -389.4141 -389.4141 -0.0016373852 0.0011977977 -0.0054256114 -0.00068434189 -389.4141 0 1582100 -389.4141 -389.4141 -0.0020779507 0.005309333 -0.0051687002 -0.006374485 -389.4141 0 1582200 -389.4141 -389.4141 1.4821042e-05 1.0173654e-05 1.7548978e-05 1.6740493e-05 -389.4141 0 1582300 -389.4141 -389.4141 1.7349705e-06 2.2320199e-06 1.4336785e-06 1.5392131e-06 -389.4141 0 1582400 -389.4141 -389.4141 -1.4106213e-08 -1.6309997e-09 -1.5912591e-08 -2.477505e-08 -389.4141 0 1582500 -389.4141 -389.4141 -1.0239753e-09 -1.2145695e-09 -6.6405852e-10 -1.1932978e-09 -389.4141 0 1582509 -389.4141 -389.4141 9.0317677e-10 4.9422563e-10 1.032109e-09 1.1831957e-09 -389.4141 0 Loop time of 1.09189 on 1 procs for 871 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412877891 -389.414096417 -389.414096417 Force two-norm initial, final = 0.385417 3.28203e-12 Force max component initial, final = 0.349642 1.40322e-12 Final line search alpha, max atom move = 1 1.40322e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86568 | 0.86568 | 0.86568 | 0.0 | 79.28 Neigh | 0.042496 | 0.042496 | 0.042496 | 0.0 | 3.89 Comm | 0.027693 | 0.027693 | 0.027693 | 0.0 | 2.54 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.08 Other | | 0.155 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582509 -389.3608 -389.3608 183.53205 72.165624 43.081151 435.34938 -389.3608 0 1582600 -389.36328 -389.36328 -0.29172305 0.80042565 -2.5831257 0.90753089 -389.36328 0 1582700 -389.36329 -389.36329 0.50106341 0.073528612 0.96380057 0.46586104 -389.36329 0 1582800 -389.36329 -389.36329 0.056799832 0.07763431 0.017323428 0.075441757 -389.36329 0 1582900 -389.36329 -389.36329 0.0013842866 -0.011954742 -0.014968686 0.031076288 -389.36329 0 1583000 -389.36329 -389.36329 1.1354413e-05 1.3425068e-05 1.3741015e-05 6.8971555e-06 -389.36329 0 1583100 -389.36329 -389.36329 1.2856646e-07 3.6853252e-07 2.4840817e-07 -2.3124132e-07 -389.36329 0 1583147 -389.36329 -389.36329 -1.0148487e-07 6.0562653e-08 -1.194365e-07 -2.4558078e-07 -389.36329 0 Loop time of 0.864547 on 1 procs for 638 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360798248 -389.363285506 -389.363285506 Force two-norm initial, final = 0.5574 3.33185e-10 Force max component initial, final = 0.516428 2.91279e-10 Final line search alpha, max atom move = 1 2.91279e-10 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6532 | 0.6532 | 0.6532 | 0.0 | 75.55 Neigh | 0.028229 | 0.028229 | 0.028229 | 0.0 | 3.27 Comm | 0.02736 | 0.02736 | 0.02736 | 0.0 | 3.16 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.07 Other | | 0.155 | | | 17.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583147 -389.29261 -389.29261 208.91547 48.364205 72.13811 506.24411 -389.29261 0 1583200 -389.29562 -389.29562 0.11499804 3.9889658 -4.2519421 0.6079704 -389.29562 0 1583300 -389.29567 -389.29567 -1.3550408 -2.499982 0.0032069664 -1.5683474 -389.29567 0 1583400 -389.29567 -389.29567 -0.82134686 -1.0853359 -0.099235996 -1.2794687 -389.29567 0 1583500 -389.29567 -389.29567 6.6574185 5.0205069 5.3945621 9.5571866 -389.29567 0 1583600 -389.29567 -389.29567 -0.14189171 -0.24640892 -0.06855239 -0.11071383 -389.29567 0 1583700 -389.29567 -389.29567 -0.010898175 -0.074868632 0.037944416 0.0042296905 -389.29567 0 1583800 -389.29567 -389.29567 -0.0080655035 0.005646197 -0.01961738 -0.010225327 -389.29567 0 1583900 -389.29567 -389.29567 -0.0014495516 -0.0008655588 -0.00075910734 -0.0027239887 -389.29567 0 1584000 -389.29567 -389.29567 -7.7266183e-08 1.5717359e-06 -1.2071564e-06 -5.9637808e-07 -389.29567 0 1584035 -389.29567 -389.29567 5.9666808e-08 5.8410295e-08 7.1883859e-08 4.8706269e-08 -389.29567 0 Loop time of 1.1143 on 1 procs for 888 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292611343 -389.295672058 -389.295672058 Force two-norm initial, final = 0.64193 1.4134e-10 Force max component initial, final = 0.600655 8.53153e-11 Final line search alpha, max atom move = 1 8.53153e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86312 | 0.86312 | 0.86312 | 0.0 | 77.46 Neigh | 0.031959 | 0.031959 | 0.031959 | 0.0 | 2.87 Comm | 0.052697 | 0.052697 | 0.052697 | 0.0 | 4.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.07 Other | | 0.1655 | | | 14.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 1584035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584035 -389.21678 -389.21678 212.28741 13.66578 95.553251 527.64319 -389.21678 0 1584100 -389.21991 -389.21991 -0.66349621 -1.0997664 -1.6443496 0.75362733 -389.21991 0 1584200 -389.21994 -389.21994 1.1633294 2.5425519 0.11675715 0.83067927 -389.21994 0 1584300 -389.21994 -389.21994 1.0714402 0.015042233 1.1629273 2.0363511 -389.21994 0 1584400 -389.21994 -389.21994 0.10124974 0.2111993 0.19171728 -0.099167366 -389.21994 0 1584500 -389.21994 -389.21994 -7.7540607e-05 -6.9992609e-05 -0.0007664835 0.00060385429 -389.21994 0 1584600 -389.21994 -389.21994 2.8686999e-06 1.0972593e-05 7.0630301e-06 -9.4295231e-06 -389.21994 0 1584700 -389.21994 -389.21994 -2.1068986e-07 -8.1190745e-07 -2.5043298e-07 4.3027085e-07 -389.21994 0 1584800 -389.21994 -389.21994 7.5731706e-09 3.3308874e-08 1.1421176e-08 -2.2010538e-08 -389.21994 0 1584900 -389.21994 -389.21994 -3.3206881e-08 -4.2835401e-09 -5.4798043e-08 -4.0539061e-08 -389.21994 0 1585000 -389.21994 -389.21994 4.0899412e-09 -6.1780194e-10 1.8080316e-08 -5.1926903e-09 -389.21994 0 1585027 -389.21994 -389.21994 -8.4696866e-10 -2.9144302e-09 -3.9877497e-10 7.7229918e-10 -389.21994 0 Loop time of 1.29286 on 1 procs for 992 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.216777507 -389.21994424 -389.21994424 Force two-norm initial, final = 0.667465 3.68664e-12 Force max component initial, final = 0.626206 3.46025e-12 Final line search alpha, max atom move = 1 3.46025e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.087 | 1.087 | 1.087 | 0.0 | 84.07 Neigh | 0.02321 | 0.02321 | 0.02321 | 0.0 | 1.80 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 1.76 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.07 Other | | 0.1589 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585027 -389.14171 -389.14171 227.29961 27.954083 119.96101 533.98375 -389.14171 0 1585100 -389.14484 -389.14484 -17.791963 -21.290772 -18.078479 -14.006637 -389.14484 0 1585200 -389.14486 -389.14486 -2.7492843 -2.7247484 -3.8246044 -1.6985001 -389.14486 0 1585300 -389.14487 -389.14487 -2.2092627 -1.6191632 -1.1308235 -3.8778014 -389.14487 0 1585400 -389.14487 -389.14487 2.34201 2.3896384 3.1723028 1.4640889 -389.14487 0 1585500 -389.14487 -389.14487 0.18953371 0.21704436 0.14309435 0.20846241 -389.14487 0 1585600 -389.14487 -389.14487 0.025681765 0.0011972246 0.0027513101 0.07309676 -389.14487 0 1585700 -389.14487 -389.14487 0.020031636 0.035737001 0.03055153 -0.0061936237 -389.14487 0 1585800 -389.14487 -389.14487 5.1468478e-05 -0.00050474603 -0.0028854398 0.0035445913 -389.14487 0 1585836 -389.14487 -389.14487 3.7729179e-06 -3.9907917e-05 -8.4087942e-05 0.00013531461 -389.14487 0 Loop time of 1.01063 on 1 procs for 809 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141711853 -389.144871964 -389.144871964 Force two-norm initial, final = 0.679006 3.61743e-07 Force max component initial, final = 0.63391 1.60618e-07 Final line search alpha, max atom move = 1 1.60618e-07 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88428 | 0.88428 | 0.88428 | 0.0 | 87.50 Neigh | 0.013966 | 0.013966 | 0.013966 | 0.0 | 1.38 Comm | 0.033358 | 0.033358 | 0.033358 | 0.0 | 3.30 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.08 Other | | 0.07812 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14614 ave 14614 max 14614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14614 Ave neighs/atom = 125.983 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585836 -389.20987 -389.20987 -189.11359 -49.945787 -74.227867 -443.1671 -389.20987 0 1585900 -389.21207 -389.21207 7.0342843 9.5529309 7.0733271 4.4765948 -389.21207 0 1586000 -389.21213 -389.21213 0.36105152 1.1356606 0.48140479 -0.5339108 -389.21213 0 1586100 -389.21213 -389.21213 0.43183249 0.04823546 0.41375535 0.83350666 -389.21213 0 1586200 -389.21213 -389.21213 -0.023210904 0.23420137 -0.70656991 0.40273583 -389.21213 0 1586300 -389.21213 -389.21213 -0.041512886 -0.029130572 -0.032535173 -0.062872912 -389.21213 0 1586400 -389.21213 -389.21213 -0.0013768668 -0.0039290889 0.060643796 -0.060845307 -389.21213 0 1586437 -389.21213 -389.21213 0.055594138 0.052683813 0.062259874 0.051838726 -389.21213 0 Loop time of 0.796472 on 1 procs for 601 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209867465 -389.212128616 -389.212128616 Force two-norm initial, final = 0.558825 0.000116258 Force max component initial, final = 0.526272 7.3908e-05 Final line search alpha, max atom move = 1 7.3908e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55351 | 0.55351 | 0.55351 | 0.0 | 69.50 Neigh | 0.076088 | 0.076088 | 0.076088 | 0.0 | 9.55 Comm | 0.039165 | 0.039165 | 0.039165 | 0.0 | 4.92 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.07 Other | | 0.127 | | | 15.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 76 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586437 -389.14674 -389.14674 174.00762 -2.3271732 96.342813 428.00721 -389.14674 0 1586500 -389.14868 -389.14868 29.967982 44.378598 24.464865 21.060483 -389.14868 0 1586600 -389.14871 -389.14871 1.6850786 1.4001487 1.1365661 2.5185209 -389.14871 0 1586700 -389.14871 -389.14871 1.6253827 2.8136367 1.7690967 0.29341459 -389.14871 0 1586800 -389.14871 -389.14871 0.37934465 0.9015355 -0.23677234 0.47327078 -389.14871 0 1586900 -389.14872 -389.14872 0.081434152 0.040321418 0.61533293 -0.41135189 -389.14872 0 1587000 -389.14872 -389.14872 0.022494731 -0.01633735 0.097261159 -0.013439617 -389.14872 0 1587100 -389.14872 -389.14872 0.15904802 0.23547378 0.17847908 0.063191195 -389.14872 0 1587200 -389.14872 -389.14872 -0.0001450191 -0.00019047518 0.0013797792 -0.0016243613 -389.14872 0 1587300 -389.14872 -389.14872 -5.0381281e-06 -5.8089285e-06 -6.5311873e-06 -2.7742686e-06 -389.14872 0 1587400 -389.14872 -389.14872 -4.2442156e-09 9.3466784e-09 -2.4204734e-08 2.125409e-09 -389.14872 0 1587446 -389.14872 -389.14872 -5.2968565e-09 -4.9916929e-09 -7.0385852e-09 -3.8602913e-09 -389.14872 0 Loop time of 1.31153 on 1 procs for 1009 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.146737365 -389.148715593 -389.148715593 Force two-norm initial, final = 0.542485 1.41013e-11 Force max component initial, final = 0.508127 8.35868e-12 Final line search alpha, max atom move = 1 8.35868e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0572 | 1.0572 | 1.0572 | 0.0 | 80.61 Neigh | 0.047613 | 0.047613 | 0.047613 | 0.0 | 3.63 Comm | 0.034691 | 0.034691 | 0.034691 | 0.0 | 2.65 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.07 Other | | 0.1708 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 62 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587446 -389.0938 -389.0938 165.70218 25.384141 78.875452 392.84695 -389.0938 0 1587500 -389.09536 -389.09536 4.024454 5.2579229 -2.6340567 9.4494957 -389.09536 0 1587600 -389.09541 -389.09541 1.3309552 -0.27617147 3.9740418 0.29499538 -389.09541 0 1587700 -389.09541 -389.09541 1.7768622 2.14088 -0.27550987 3.4652163 -389.09541 0 1587800 -389.09541 -389.09541 -1.0903278 -0.99840562 -0.35164593 -1.920932 -389.09541 0 1587900 -389.09541 -389.09541 -0.38402813 -0.37579995 -0.5189368 -0.25734765 -389.09541 0 1588000 -389.09541 -389.09541 -0.00036641772 -0.00026949468 -0.00056788129 -0.00026187719 -389.09541 0 1588100 -389.09541 -389.09541 -0.00010505509 -0.00014757387 -0.00013719179 -3.0399618e-05 -389.09541 0 1588200 -389.09541 -389.09541 -2.0795443e-07 9.6297502e-06 1.1629516e-05 -2.1883129e-05 -389.09541 0 1588300 -389.09541 -389.09541 1.2103937e-09 -2.3825466e-10 -1.6457004e-09 5.5151362e-09 -389.09541 0 1588400 -389.09541 -389.09541 -3.0250355e-09 -2.0900049e-09 5.2399901e-09 -1.2225092e-08 -389.09541 0 1588417 -389.09541 -389.09541 -4.0191361e-09 -7.6778957e-09 -5.8521592e-09 1.4726468e-09 -389.09541 0 Loop time of 1.25296 on 1 procs for 971 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093796565 -389.095409994 -389.095409994 Force two-norm initial, final = 0.494946 1.25713e-11 Force max component initial, final = 0.466502 9.11985e-12 Final line search alpha, max atom move = 1 9.11985e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 80.61 Neigh | 0.059603 | 0.059603 | 0.059603 | 0.0 | 4.76 Comm | 0.038218 | 0.038218 | 0.038218 | 0.0 | 3.05 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.07 Other | | 0.1441 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588417 -389.05271 -389.05271 164.91161 74.587252 57.167065 362.98051 -389.05271 0 1588500 -389.054 -389.054 -6.6803608 -11.035056 0.67761843 -9.6836444 -389.054 0 1588600 -389.05401 -389.05401 -2.841458 -4.0627729 -1.347937 -3.1136641 -389.05401 0 1588700 -389.05401 -389.05401 -3.009662 -1.0495681 -3.6342902 -4.3451277 -389.05401 0 1588800 -389.05402 -389.05402 -1.2958121 -1.7970905 -2.1658666 0.075520756 -389.05402 0 1588900 -389.05402 -389.05402 -0.44639886 0.16667683 -0.68845426 -0.81741916 -389.05402 0 1589000 -389.05402 -389.05402 -0.70769649 -0.26164304 -0.25053946 -1.610907 -389.05402 0 1589100 -389.05402 -389.05402 -0.23174009 -0.13547006 -0.038689204 -0.52106101 -389.05402 0 1589200 -389.05402 -389.05402 0.009697415 0.0095920573 0.01044301 0.009057178 -389.05402 0 1589300 -389.05402 -389.05402 -0.00091127552 -0.00091411041 -0.001279917 -0.00053979919 -389.05402 0 1589400 -389.05402 -389.05402 4.754714e-05 5.9119625e-05 0.00019535309 -0.00011183129 -389.05402 0 1589406 -389.05402 -389.05402 2.4302093e-05 5.5518251e-05 1.5032443e-05 2.355585e-06 -389.05402 0 Loop time of 1.29824 on 1 procs for 989 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052707098 -389.054023447 -389.054023447 Force two-norm initial, final = 0.459708 9.1896e-08 Force max component initial, final = 0.431144 6.5957e-08 Final line search alpha, max atom move = 1 6.5957e-08 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 80.32 Neigh | 0.045423 | 0.045423 | 0.045423 | 0.0 | 3.50 Comm | 0.086471 | 0.086471 | 0.086471 | 0.0 | 6.66 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.07 Other | | 0.1224 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589406 -389.02416 -389.02416 133.81909 69.415578 30.569724 301.47196 -389.02416 0 1589500 -389.02496 -389.02496 -8.1209949 -8.100084 -15.089595 -1.1733051 -389.02496 0 1589600 -389.02497 -389.02497 -2.5857396 -2.7432619 -4.1567094 -0.85724749 -389.02497 0 1589700 -389.02498 -389.02498 -2.1969665 -2.6821151 -3.2051941 -0.70359049 -389.02498 0 1589800 -389.02498 -389.02498 -3.2347409 -3.5746787 -2.5205382 -3.6090059 -389.02498 0 1589900 -389.02498 -389.02498 -0.0068937285 -0.0050459666 -0.0060661234 -0.0095690955 -389.02498 0 1590000 -389.02498 -389.02498 -0.00010895984 0.00028174735 -0.0017162813 0.0011076544 -389.02498 0 1590100 -389.02498 -389.02498 -7.7765344e-05 -0.00020549848 -3.3748903e-05 5.951355e-06 -389.02498 0 1590200 -389.02498 -389.02498 -5.5857358e-07 -4.7670251e-07 -5.1984293e-07 -6.791753e-07 -389.02498 0 1590263 -389.02498 -389.02498 -1.3379069e-09 -1.0341073e-09 -1.1990906e-09 -1.780523e-09 -389.02498 0 Loop time of 1.1062 on 1 procs for 857 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024155439 -389.024983633 -389.024983633 Force two-norm initial, final = 0.378344 5.11976e-12 Force max component initial, final = 0.358177 2.11525e-12 Final line search alpha, max atom move = 1 2.11525e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87385 | 0.87385 | 0.87385 | 0.0 | 79.00 Neigh | 0.072867 | 0.072867 | 0.072867 | 0.0 | 6.59 Comm | 0.07499 | 0.07499 | 0.07499 | 0.0 | 6.78 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.07 Other | | 0.08358 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 77 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590263 -389.00697 -389.00697 94.349391 48.339384 13.089813 221.61898 -389.00697 0 1590300 -389.00732 -389.00732 7.5928039 41.391885 -7.4025352 -11.210939 -389.00732 0 1590400 -389.00734 -389.00734 2.4542969 2.3396149 4.14609 0.87718575 -389.00734 0 1590500 -389.00734 -389.00734 2.2301482 0.94481575 0.97806776 4.7675612 -389.00734 0 1590600 -389.00735 -389.00735 0.814804 -0.18969854 1.5051699 1.1289407 -389.00735 0 1590700 -389.00735 -389.00735 0.033352193 0.078850528 -0.22867724 0.2498833 -389.00735 0 1590800 -389.00735 -389.00735 0.028042687 0.011177189 0.027797011 0.045153862 -389.00735 0 1590900 -389.00735 -389.00735 -9.8620381e-05 -0.0004677151 -0.0004927812 0.00066463516 -389.00735 0 1591000 -389.00735 -389.00735 0.00012943557 0.00013065285 0.00013248259 0.00012517127 -389.00735 0 1591100 -389.00735 -389.00735 3.6872903e-09 1.3045464e-08 4.7565625e-09 -6.7401557e-09 -389.00735 0 1591200 -389.00735 -389.00735 -2.5684259e-09 6.0166805e-10 -6.4140249e-10 -7.6655433e-09 -389.00735 0 1591215 -389.00735 -389.00735 -1.8923876e-09 -4.953495e-10 -9.1079808e-10 -4.2710153e-09 -389.00735 0 Loop time of 1.23938 on 1 procs for 952 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006972739 -389.007350827 -389.007350827 Force two-norm initial, final = 0.274029 5.64224e-12 Force max component initial, final = 0.263362 5.07507e-12 Final line search alpha, max atom move = 1 5.07507e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0281 | 1.0281 | 1.0281 | 0.0 | 82.96 Neigh | 0.033665 | 0.033665 | 0.033665 | 0.0 | 2.72 Comm | 0.052827 | 0.052827 | 0.052827 | 0.0 | 4.26 Output | 0.012392 | 0.012392 | 0.012392 | 0.0 | 1.00 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.07 Other | | 0.1115 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591215 -389.00136 -389.00136 55.64433 13.483025 1.8239807 151.62598 -389.00136 0 1591300 -389.0015 -389.0015 7.2119059 7.9932164 3.9794797 9.6630215 -389.0015 0 1591400 -389.0015 -389.0015 0.41285089 -0.18648979 0.69634319 0.72869927 -389.0015 0 1591500 -389.0015 -389.0015 0.11351329 0.14703159 0.070884007 0.12262426 -389.0015 0 1591600 -389.0015 -389.0015 0.043205482 0.044047422 0.046138572 0.039430454 -389.0015 0 1591700 -389.0015 -389.0015 -0.0016811505 -0.003241967 -0.00097502554 -0.00082645893 -389.0015 0 1591800 -389.0015 -389.0015 2.4229852e-07 6.3183222e-06 8.1048011e-07 -6.4019068e-06 -389.0015 0 1591900 -389.0015 -389.0015 1.0098906e-06 9.1166822e-07 1.3512235e-06 7.6678013e-07 -389.0015 0 1592000 -389.0015 -389.0015 -7.2222983e-08 -7.3315547e-08 -9.800156e-08 -4.5351842e-08 -389.0015 0 1592063 -389.0015 -389.0015 4.0672861e-10 -2.0300481e-10 1.9972817e-09 -5.740911e-10 -389.0015 0 Loop time of 1.08441 on 1 procs for 848 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001360265 -389.001501003 -389.001501003 Force two-norm initial, final = 0.182033 4.27163e-12 Force max component initial, final = 0.180214 2.37426e-12 Final line search alpha, max atom move = 1 2.37426e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92212 | 0.92212 | 0.92212 | 0.0 | 85.03 Neigh | 0.025769 | 0.025769 | 0.025769 | 0.0 | 2.38 Comm | 0.034591 | 0.034591 | 0.034591 | 0.0 | 3.19 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.07 Other | | 0.101 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592063 -389.00717 -389.00717 13.795408 -33.052481 -8.3584986 82.797203 -389.00717 0 1592100 -389.00722 -389.00722 -0.80401602 -1.6402217 0.86102002 -1.6328464 -389.00722 0 1592200 -389.00723 -389.00723 -0.090067564 -0.14632653 -0.2422509 0.11837473 -389.00723 0 1592300 -389.00723 -389.00723 -0.22161706 -0.47801921 0.0842412 -0.27107316 -389.00723 0 1592400 -389.00723 -389.00723 -0.10832793 -0.10773463 -0.044440792 -0.17280837 -389.00723 0 1592500 -389.00723 -389.00723 0.032966734 0.047101934 0.033745649 0.018052619 -389.00723 0 1592551 -389.00723 -389.00723 -0.00078434824 0.0024851474 -0.0044078454 -0.00043034665 -389.00723 0 Loop time of 0.674439 on 1 procs for 488 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007166253 -389.007227726 -389.007227726 Force two-norm initial, final = 0.108581 6.06212e-06 Force max component initial, final = 0.0984176 5.23974e-06 Final line search alpha, max atom move = 1 5.23974e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.533 | 0.533 | 0.533 | 0.0 | 79.03 Neigh | 0.021123 | 0.021123 | 0.021123 | 0.0 | 3.13 Comm | 0.043651 | 0.043651 | 0.043651 | 0.0 | 6.47 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.06 Other | | 0.07615 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592551 -389.02327 -389.02327 -21.20105 -46.304995 -20.320983 3.0228273 -389.02327 0 1592600 -389.02342 -389.02342 -0.028394358 -0.12679889 0.013054005 0.028561808 -389.02342 0 1592700 -389.02342 -389.02342 0.024517418 -0.024526317 -0.010108716 0.10818729 -389.02342 0 1592800 -389.02342 -389.02342 0.05898336 0.045193906 0.052264707 0.079491468 -389.02342 0 1592900 -389.02342 -389.02342 0.0012523526 -0.00066160014 -0.0010305568 0.0054492148 -389.02342 0 1593000 -389.02342 -389.02342 5.6130692e-05 8.630776e-05 2.0832338e-05 6.1251977e-05 -389.02342 0 1593100 -389.02342 -389.02342 6.8324874e-08 5.4926782e-08 7.5785269e-08 7.4262571e-08 -389.02342 0 1593200 -389.02342 -389.02342 -3.8527299e-09 -1.7926155e-09 -2.3083167e-09 -7.4572577e-09 -389.02342 0 1593201 -389.02342 -389.02342 -1.9778412e-09 -1.0522732e-08 -6.3298764e-09 1.0919085e-08 -389.02342 0 Loop time of 0.838739 on 1 procs for 650 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023272385 -389.023423867 -389.023423867 Force two-norm initial, final = 0.0781798 2.10085e-11 Force max component initial, final = 0.0550424 1.29783e-11 Final line search alpha, max atom move = 1 1.29783e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7359 | 0.7359 | 0.7359 | 0.0 | 87.74 Neigh | 0.006299 | 0.006299 | 0.006299 | 0.0 | 0.75 Comm | 0.013943 | 0.013943 | 0.013943 | 0.0 | 1.66 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.08 Other | | 0.08183 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1593201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593201 -389.05018 -389.05018 -57.549477 -73.150456 -32.068745 -67.429229 -389.05018 0 1593300 -389.05058 -389.05058 -1.2703608 -0.36805628 -1.9565381 -1.4864881 -389.05058 0 1593400 -389.05058 -389.05058 -0.55154471 -0.66034925 -0.81971868 -0.17456621 -389.05058 0 1593500 -389.05058 -389.05058 -0.37521814 -0.47166534 -0.18719327 -0.4667958 -389.05058 0 1593600 -389.05058 -389.05058 -0.0057936493 -0.0041257044 -0.0046497378 -0.0086055058 -389.05058 0 1593700 -389.05058 -389.05058 -2.9958279e-05 -0.00052444929 -8.3282809e-06 0.00044290273 -389.05058 0 1593763 -389.05058 -389.05058 1.2347498e-06 1.5763388e-06 7.1001801e-07 1.4178926e-06 -389.05058 0 Loop time of 0.713732 on 1 procs for 562 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050180582 -389.050582883 -389.050582883 Force two-norm initial, final = 0.146196 4.65313e-09 Force max component initial, final = 0.0869506 1.87375e-09 Final line search alpha, max atom move = 1 1.87375e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58363 | 0.58363 | 0.58363 | 0.0 | 81.77 Neigh | 0.018765 | 0.018765 | 0.018765 | 0.0 | 2.63 Comm | 0.032009 | 0.032009 | 0.032009 | 0.0 | 4.48 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.07 Other | | 0.0787 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1593763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593763 -389.08834 -389.08834 -60.051137 -28.906177 -48.367888 -102.87935 -389.08834 0 1593800 -389.08891 -389.08891 -4.9180594 -1.6206624 -12.811679 -0.32183718 -389.08891 0 1593900 -389.08893 -389.08893 -2.7917328 0.3196789 -2.1516743 -6.543203 -389.08893 0 1594000 -389.08893 -389.08893 -1.2918227 -2.0991346 0.24336315 -2.0196967 -389.08893 0 1594100 -389.08893 -389.08893 -0.83625854 -1.273131 -1.3361555 0.10051088 -389.08893 0 1594200 -389.08893 -389.08893 0.34968051 0.41776751 0.42515156 0.20612247 -389.08893 0 1594300 -389.08893 -389.08893 0.025402536 0.022302848 0.036302539 0.017602221 -389.08893 0 1594346 -389.08893 -389.08893 0.0025224595 0.0009681417 0.0092534917 -0.0026542549 -389.08893 0 Loop time of 0.803206 on 1 procs for 583 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.088336175 -389.088929592 -389.088929592 Force two-norm initial, final = 0.166597 2.24375e-05 Force max component initial, final = 0.122276 1.09969e-05 Final line search alpha, max atom move = 1 1.09969e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65763 | 0.65763 | 0.65763 | 0.0 | 81.88 Neigh | 0.048789 | 0.048789 | 0.048789 | 0.0 | 6.07 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 1.73 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.07 Other | | 0.08227 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594346 -389.13598 -389.13598 -81.185049 -28.853657 -59.174624 -155.52687 -389.13598 0 1594400 -389.13688 -389.13688 -0.49556955 -0.31404472 -0.48683879 -0.68582513 -389.13688 0 1594500 -389.13689 -389.13689 0.067530396 0.076381486 0.070866507 0.055343194 -389.13689 0 1594600 -389.13689 -389.13689 0.0093957416 -0.037791437 0.042738525 0.023240137 -389.13689 0 1594700 -389.13689 -389.13689 -7.0295322e-05 -5.4862296e-05 0.0001018829 -0.00025790657 -389.13689 0 1594800 -389.13689 -389.13689 -7.0252451e-08 -1.388342e-06 2.5291244e-07 9.2467225e-07 -389.13689 0 1594802 -389.13689 -389.13689 -3.8897469e-05 -2.3431483e-05 -4.518402e-05 -4.8076904e-05 -389.13689 0 Loop time of 0.59763 on 1 procs for 456 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135979752 -389.136886995 -389.136886995 Force two-norm initial, final = 0.227768 8.33672e-08 Force max component initial, final = 0.18483 5.71343e-08 Final line search alpha, max atom move = 1 5.71343e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47085 | 0.47085 | 0.47085 | 0.0 | 78.79 Neigh | 0.017108 | 0.017108 | 0.017108 | 0.0 | 2.86 Comm | 0.010249 | 0.010249 | 0.010249 | 0.0 | 1.72 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.07 Other | | 0.09892 | | | 16.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594802 -389.19002 -389.19002 -132.43434 -47.448606 -61.284464 -288.56995 -389.19002 0 1594900 -389.19157 -389.19157 -7.2432503 -4.8894144 -8.9799206 -7.8604158 -389.19157 0 1595000 -389.19157 -389.19157 -0.54732798 -1.7453518 -0.11907413 0.22244195 -389.19157 0 1595100 -389.19158 -389.19158 -0.55347183 -0.39382876 -0.42502789 -0.84155883 -389.19158 0 1595200 -389.19158 -389.19158 -0.016564608 -0.0020343834 -0.0011961622 -0.046463278 -389.19158 0 1595300 -389.19158 -389.19158 0.01876888 0.02054428 0.020455486 0.015306874 -389.19158 0 1595400 -389.19158 -389.19158 1.0578529e-05 1.3311557e-05 1.0391287e-05 8.0327428e-06 -389.19158 0 1595500 -389.19158 -389.19158 1.323403e-07 -8.8289571e-07 3.4481059e-07 9.3510602e-07 -389.19158 0 1595600 -389.19158 -389.19158 -1.1696979e-08 -4.094772e-09 -2.2654597e-08 -8.3415685e-09 -389.19158 0 1595677 -389.19158 -389.19158 1.1982926e-09 -2.3008648e-09 6.6461571e-10 5.2311268e-09 -389.19158 0 Loop time of 1.17198 on 1 procs for 875 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190022034 -389.191575948 -389.191575948 Force two-norm initial, final = 0.377348 1.58781e-11 Force max component initial, final = 0.342888 6.21615e-12 Final line search alpha, max atom move = 1 6.21615e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 85.59 Neigh | 0.036989 | 0.036989 | 0.036989 | 0.0 | 3.16 Comm | 0.024312 | 0.024312 | 0.024312 | 0.0 | 2.07 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.07 Other | | 0.1065 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 55 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595677 -389.24597 -389.24597 -164.56394 -62.826391 -57.343564 -373.52187 -389.24597 0 1595700 -389.24785 -389.24785 30.160265 40.420139 45.710202 4.3504531 -389.24785 0 1595800 -389.24808 -389.24808 -0.30046065 -0.43770455 -0.4977386 0.034061194 -389.24808 0 1595900 -389.24808 -389.24808 -0.098883219 -0.073314768 -0.032400617 -0.19093427 -389.24808 0 1596000 -389.24808 -389.24808 -0.085072322 -0.062915062 -0.050420925 -0.14188098 -389.24808 0 1596100 -389.24808 -389.24808 0.012741047 0.009246063 0.028133295 0.00084378423 -389.24808 0 1596200 -389.24808 -389.24808 8.5279604e-06 7.7785256e-05 -3.4457766e-05 -1.7743609e-05 -389.24808 0 1596239 -389.24808 -389.24808 1.4537744e-08 1.5788933e-05 -5.4538466e-06 -1.0291473e-05 -389.24808 0 Loop time of 0.78907 on 1 procs for 562 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245974139 -389.24808428 -389.24808428 Force two-norm initial, final = 0.476412 2.36178e-08 Force max component initial, final = 0.443728 1.87503e-08 Final line search alpha, max atom move = 1 1.87503e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61615 | 0.61615 | 0.61615 | 0.0 | 78.09 Neigh | 0.053706 | 0.053706 | 0.053706 | 0.0 | 6.81 Comm | 0.029599 | 0.029599 | 0.029599 | 0.0 | 3.75 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.07 Other | | 0.08893 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596239 -389.29735 -389.29735 -174.28779 -91.224344 -32.580716 -399.05832 -389.29735 0 1596300 -389.29955 -389.29955 6.9467123 9.2121837 6.2988773 5.329076 -389.29955 0 1596400 -389.2996 -389.2996 -0.61060351 -1.2952175 0.32039911 -0.85699218 -389.2996 0 1596500 -389.2996 -389.2996 -0.25406177 -0.61220606 -0.07602773 -0.073951511 -389.2996 0 1596600 -389.2996 -389.2996 -0.38481173 -0.31687293 -0.4023357 -0.43522657 -389.2996 0 1596700 -389.2996 -389.2996 -0.041557447 -0.027319973 -0.057682553 -0.039669816 -389.2996 0 1596800 -389.2996 -389.2996 -0.0025839755 -0.012975241 0.0031619112 0.0020614036 -389.2996 0 1596900 -389.2996 -389.2996 -5.9325801e-05 5.6725114e-05 -4.5648311e-05 -0.0001890542 -389.2996 0 1597000 -389.2996 -389.2996 8.9910597e-07 1.1186119e-06 1.1231434e-06 4.5556263e-07 -389.2996 0 1597100 -389.2996 -389.2996 -1.1679696e-07 -9.7121689e-08 -8.3929817e-08 -1.6933937e-07 -389.2996 0 1597200 -389.2996 -389.2996 1.6319362e-09 -2.6576498e-09 2.6607532e-09 4.8927051e-09 -389.2996 0 1597205 -389.2996 -389.2996 3.4052953e-09 5.1018078e-09 7.5159842e-09 -2.4019062e-09 -389.2996 0 Loop time of 1.26116 on 1 procs for 966 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297351422 -389.299604007 -389.299604007 Force two-norm initial, final = 0.507557 1.15679e-11 Force max component initial, final = 0.473933 8.92261e-12 Final line search alpha, max atom move = 1 8.92261e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 84.37 Neigh | 0.029948 | 0.029948 | 0.029948 | 0.0 | 2.37 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 1.69 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.07 Other | | 0.1448 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597205 -389.33724 -389.33724 -166.9759 -97.780042 -3.9629699 -399.18468 -389.33724 0 1597300 -389.33938 -389.33938 -6.1746997 -4.9598405 -9.211726 -4.3525326 -389.33938 0 1597400 -389.33938 -389.33938 -1.4088588 -3.3161545 -0.62853548 -0.28188635 -389.33938 0 1597500 -389.33939 -389.33939 -2.0129449 -1.0319037 -3.0462622 -1.9606689 -389.33939 0 1597600 -389.3394 -389.3394 1.6038919 0.75094276 1.424544 2.6361888 -389.3394 0 1597700 -389.3394 -389.3394 0.9013155 0.31891412 0.66079445 1.7242379 -389.3394 0 1597800 -389.3394 -389.3394 0.6475879 0.05560256 1.1892723 0.69788886 -389.3394 0 1597900 -389.3394 -389.3394 0.38125738 0.59716441 0.57338987 -0.026782144 -389.3394 0 1598000 -389.3394 -389.3394 -0.10085838 -0.11426468 -0.096485251 -0.091825204 -389.3394 0 1598100 -389.3394 -389.3394 -0.002769083 -0.0031058549 -0.00068168624 -0.0045197079 -389.3394 0 1598200 -389.3394 -389.3394 -6.1811837e-06 -2.2427735e-05 9.853105e-05 -9.4646867e-05 -389.3394 0 1598300 -389.3394 -389.3394 4.5237244e-08 3.3228344e-07 -2.3629856e-07 3.9726857e-08 -389.3394 0 1598400 -389.3394 -389.3394 -1.401073e-08 -5.7118301e-09 -2.6928201e-08 -9.392159e-09 -389.3394 0 1598462 -389.3394 -389.3394 -4.6877555e-09 -9.0193814e-09 3.9891825e-09 -9.0330674e-09 -389.3394 0 Loop time of 1.67659 on 1 procs for 1257 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337244471 -389.339402216 -389.339402216 Force two-norm initial, final = 0.503899 1.94457e-11 Force max component initial, final = 0.473944 1.0727e-11 Final line search alpha, max atom move = 1 1.0727e-11 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4194 | 1.4194 | 1.4194 | 0.0 | 84.66 Neigh | 0.048062 | 0.048062 | 0.048062 | 0.0 | 2.87 Comm | 0.060172 | 0.060172 | 0.060172 | 0.0 | 3.59 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.07 Other | | 0.1475 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598462 -389.361 -389.361 -150.64227 -100.87005 10.030506 -361.08726 -389.361 0 1598500 -389.36236 -389.36236 21.167768 17.957321 20.343661 25.202322 -389.36236 0 1598600 -389.3625 -389.3625 -1.5923138 -3.7902847 2.1593268 -3.1459834 -389.3625 0 1598700 -389.36251 -389.36251 -0.32274896 -0.10100817 -0.44709792 -0.42014077 -389.36251 0 1598800 -389.36251 -389.36251 -0.21368687 -0.31318027 -0.16792646 -0.15995387 -389.36251 0 1598900 -389.36251 -389.36251 -0.0052131733 0.054972657 -0.11598109 0.045368916 -389.36251 0 1599000 -389.36251 -389.36251 0.0014771855 -0.0033069275 0.00075094806 0.006987536 -389.36251 0 1599033 -389.36251 -389.36251 -0.00010364284 -0.0010687352 0.00029864919 0.00045915746 -389.36251 0 Loop time of 0.778777 on 1 procs for 571 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361000132 -389.362508337 -389.362508337 Force two-norm initial, final = 0.45604 2.11287e-06 Force max component initial, final = 0.428576 1.26807e-06 Final line search alpha, max atom move = 1 1.26807e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5991 | 0.5991 | 0.5991 | 0.0 | 76.93 Neigh | 0.027755 | 0.027755 | 0.027755 | 0.0 | 3.56 Comm | 0.045709 | 0.045709 | 0.045709 | 0.0 | 5.87 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.07 Other | | 0.1055 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599033 -389.35969 -389.35969 -27.956584 -46.500592 31.212853 -68.582012 -389.35969 0 1599100 -389.35973 -389.35973 1.7199288 0.51085304 5.0631699 -0.41423667 -389.35973 0 1599200 -389.35973 -389.35973 1.13615 2.1824654 0.50183342 0.72415113 -389.35973 0 1599300 -389.35973 -389.35973 1.2003698 0.21380044 2.0292678 1.3580413 -389.35973 0 1599400 -389.35973 -389.35973 -0.1963034 -0.1268315 0.12534037 -0.58741907 -389.35973 0 1599500 -389.35973 -389.35973 -0.19094585 -0.028399575 -0.26325317 -0.28118481 -389.35973 0 1599600 -389.35973 -389.35973 -0.098731125 0.00048917447 -0.17906157 -0.11762098 -389.35973 0 1599678 -389.35973 -389.35973 -0.0023210763 -0.0068686662 -0.0017793464 0.0016847838 -389.35973 0 Loop time of 0.868565 on 1 procs for 645 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359689695 -389.359730754 -389.359730754 Force two-norm initial, final = 0.106392 2.18946e-05 Force max component initial, final = 0.081378 8.15016e-06 Final line search alpha, max atom move = 1 8.15016e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74522 | 0.74522 | 0.74522 | 0.0 | 85.80 Neigh | 0.0057728 | 0.0057728 | 0.0057728 | 0.0 | 0.66 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 1.62 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.08 Other | | 0.1027 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599678 -389.32334 -389.32334 119.77492 25.873646 61.878598 271.57252 -389.32334 0 1599700 -389.32478 -389.32478 -15.111792 -25.807062 -2.0808736 -17.447441 -389.32478 0 1599800 -389.32488 -389.32488 0.26702701 0.37114025 0.17368646 0.25625433 -389.32488 0 1599900 -389.32488 -389.32488 0.036639475 0.081770588 -0.0028984669 0.031046304 -389.32488 0 1600000 -389.32488 -389.32488 0.012818542 -0.022795093 0.039263369 0.021987349 -389.32488 0 1600100 -389.32488 -389.32488 0.0042816914 -0.055068088 0.029419005 0.038494157 -389.32488 0 1600200 -389.32488 -389.32488 -0.00031691714 -0.00056218246 -0.00026734365 -0.00012122531 -389.32488 0 1600300 -389.32488 -389.32488 -1.7136992e-06 1.6093829e-05 3.2855348e-07 -2.156348e-05 -389.32488 0 1600400 -389.32488 -389.32488 1.0903549e-08 -8.8717452e-07 -3.2573465e-07 1.2456198e-06 -389.32488 0 1600500 -389.32488 -389.32488 4.7125838e-09 6.6663157e-09 6.4746848e-09 9.9675078e-10 -389.32488 0 1600524 -389.32488 -389.32488 -8.7216034e-09 -8.138251e-09 -9.9957841e-09 -8.0307751e-09 -389.32488 0 Loop time of 1.15198 on 1 procs for 846 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323336678 -389.324877112 -389.324877112 Force two-norm initial, final = 0.360835 1.99082e-11 Force max component initial, final = 0.322227 1.18614e-11 Final line search alpha, max atom move = 1 1.18614e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96868 | 0.96868 | 0.96868 | 0.0 | 84.09 Neigh | 0.039513 | 0.039513 | 0.039513 | 0.0 | 3.43 Comm | 0.023668 | 0.023668 | 0.023668 | 0.0 | 2.05 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.016965 | 0.016965 | 0.016965 | 0.0 | 1.47 Other | | 0.103 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600524 -389.25726 -389.25726 216.57722 106.19397 83.648927 459.88877 -389.25726 0 1600600 -389.26088 -389.26088 2.0905584 2.2346942 -0.088093972 4.1250751 -389.26088 0 1600700 -389.26089 -389.26089 0.66312853 0.52945444 0.54046438 0.91946676 -389.26089 0 1600800 -389.26089 -389.26089 0.20085367 0.20611256 0.07531387 0.32113459 -389.26089 0 1600900 -389.26089 -389.26089 0.10212902 0.11962736 0.066273773 0.12048591 -389.26089 0 1601000 -389.26089 -389.26089 1.0550875e-05 0.00029431809 -3.6099682e-05 -0.00022656578 -389.26089 0 1601100 -389.26089 -389.26089 2.4984068e-05 2.1866506e-05 2.7143553e-05 2.5942143e-05 -389.26089 0 1601200 -389.26089 -389.26089 1.3457396e-07 1.3004746e-07 2.1191658e-07 6.175783e-08 -389.26089 0 1601300 -389.26089 -389.26089 -1.2801605e-08 1.6159936e-08 2.7499286e-08 -8.2064038e-08 -389.26089 0 1601321 -389.26089 -389.26089 2.7225385e-08 5.7733846e-08 -5.0688683e-09 2.9011177e-08 -389.26089 0 Loop time of 1.02013 on 1 procs for 797 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257263858 -389.260892935 -389.260892935 Force two-norm initial, final = 0.610876 7.71321e-11 Force max component initial, final = 0.545767 6.85469e-11 Final line search alpha, max atom move = 1 6.85469e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80199 | 0.80199 | 0.80199 | 0.0 | 78.62 Neigh | 0.034601 | 0.034601 | 0.034601 | 0.0 | 3.39 Comm | 0.061477 | 0.061477 | 0.061477 | 0.0 | 6.03 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.07 Other | | 0.1212 | | | 11.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601321 -389.16793 -389.16793 296.04406 177.20113 92.989936 617.94111 -389.16793 0 1601400 -389.17365 -389.17365 -4.3738964 -7.4192121 1.147774 -6.8502512 -389.17365 0 1601500 -389.17368 -389.17368 1.0825701 1.6828005 0.53224049 1.0326693 -389.17368 0 1601600 -389.17368 -389.17368 0.94572891 -0.092102184 1.652287 1.2770019 -389.17368 0 1601700 -389.17368 -389.17368 0.32889446 0.60583738 0.12744436 0.25340163 -389.17368 0 1601800 -389.17368 -389.17368 0.035200463 0.0072962931 0.084684536 0.013620559 -389.17368 0 1601900 -389.17368 -389.17368 -0.041969664 -0.055302248 -8.9225701e-05 -0.07051752 -389.17368 0 1602000 -389.17368 -389.17368 0.00083086427 0.019119639 -0.041093156 0.02446611 -389.17368 0 1602025 -389.17368 -389.17368 0.00039328892 0.0060723037 0.0011057214 -0.0059981583 -389.17368 0 Loop time of 0.925233 on 1 procs for 704 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167931976 -389.173684241 -389.173684241 Force two-norm initial, final = 0.81979 1.44386e-05 Force max component initial, final = 0.73355 7.21239e-06 Final line search alpha, max atom move = 1 7.21239e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73619 | 0.73619 | 0.73619 | 0.0 | 79.57 Neigh | 0.04244 | 0.04244 | 0.04244 | 0.0 | 4.59 Comm | 0.045216 | 0.045216 | 0.045216 | 0.0 | 4.89 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.07 Other | | 0.1006 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602025 -389.06445 -389.06445 336.24341 187.3097 100.42269 720.99785 -389.06445 0 1602100 -389.07165 -389.07165 0.21053046 0.31807946 1.7265559 -1.413044 -389.07165 0 1602200 -389.07174 -389.07174 1.4368713 0.51375478 1.9497592 1.8470999 -389.07174 0 1602300 -389.07174 -389.07174 0.81989915 -1.3775632 2.1784422 1.6588185 -389.07174 0 1602400 -389.07174 -389.07174 0.50275283 0.50539266 0.67409947 0.32876637 -389.07174 0 1602500 -389.07174 -389.07174 0.0034245446 0.0086607222 0.00030803721 0.0013048744 -389.07174 0 1602600 -389.07174 -389.07174 8.0546819e-05 0.00044072181 -0.00070129797 0.00050221662 -389.07174 0 1602700 -389.07174 -389.07174 6.1268947e-06 4.4752159e-06 7.2676197e-06 6.6378484e-06 -389.07174 0 1602709 -389.07174 -389.07174 -2.3931193e-06 7.0371593e-06 -2.174117e-05 7.5246529e-06 -389.07174 0 Loop time of 0.865333 on 1 procs for 684 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06445205 -389.071737779 -389.071737779 Force two-norm initial, final = 0.943456 2.87088e-08 Force max component initial, final = 0.856241 2.58314e-08 Final line search alpha, max atom move = 1 2.58314e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68812 | 0.68812 | 0.68812 | 0.0 | 79.52 Neigh | 0.026618 | 0.026618 | 0.026618 | 0.0 | 3.08 Comm | 0.042888 | 0.042888 | 0.042888 | 0.0 | 4.96 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.08 Other | | 0.1069 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602709 -388.95631 -388.95631 371.1682 213.73952 115.76965 783.99543 -388.95631 0 1602800 -388.96464 -388.96464 1.7070073 -0.9494284 3.5700223 2.5004281 -388.96464 0 1602900 -388.9647 -388.9647 -0.38634764 -0.16962068 -0.1180867 -0.87133553 -388.9647 0 1603000 -388.9647 -388.9647 0.06701938 0.22380563 0.018552802 -0.04130029 -388.9647 0 1603100 -388.9647 -388.9647 -0.0053729327 0.011684891 0.0115289 -0.03933259 -388.9647 0 1603200 -388.9647 -388.9647 -0.0076679212 0.10536141 -0.019869428 -0.10849575 -388.9647 0 1603300 -388.9647 -388.9647 0.0013840084 0.0015438091 0.0012791831 0.001329033 -388.9647 0 1603400 -388.9647 -388.9647 -1.1975032e-05 -1.1346061e-06 -4.7465653e-05 1.2675164e-05 -388.9647 0 1603500 -388.9647 -388.9647 2.7542418e-07 2.8121963e-07 2.2744261e-07 3.1761029e-07 -388.9647 0 1603596 -388.9647 -388.9647 4.6470748e-08 4.7835221e-08 4.8661135e-08 4.2915887e-08 -388.9647 0 Loop time of 1.24166 on 1 procs for 887 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 = -388.956312721 -388.964696459 -388.964696459 Force two-norm initial, final = 1.02529 9.70873e-11 Force max component initial, final = 0.931526 5.78517e-11 Final line search alpha, max atom move = 1 5.78517e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9487 | 0.9487 | 0.9487 | 0.0 | 76.41 Neigh | 0.053604 | 0.053604 | 0.053604 | 0.0 | 4.32 Comm | 0.06888 | 0.06888 | 0.06888 | 0.0 | 5.55 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.07 Other | | 0.1694 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603596 -388.85328 -388.85328 407.78869 265.63597 137.35059 820.37952 -388.85328 0 1603600 -388.85831 -388.85831 -268.05195 -620.73568 -757.44463 574.02446 -388.85831 0 1603700 -388.86243 -388.86243 7.1572539 9.4211444 12.288377 -0.23775969 -388.86243 0 1603800 -388.8625 -388.8625 0.97874714 3.4377028 1.7434563 -2.2449177 -388.8625 0 1603900 -388.8625 -388.8625 -0.13117532 -0.13757543 -0.13079561 -0.12515491 -388.8625 0 1604000 -388.8625 -388.8625 -0.0053101047 -0.0044076556 -0.0070291725 -0.0044934861 -388.8625 0 1604100 -388.8625 -388.8625 -3.2242774e-05 0.00045187304 -0.00045766708 -9.0934276e-05 -388.8625 0 1604103 -388.8625 -388.8625 0.00014052829 -0.00065376878 0.0001073136 0.00096804004 -388.8625 0 Loop time of 0.818205 on 1 procs for 507 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 = -388.853281825 -388.862504695 -388.862504695 Force two-norm initial, final = 1.08498 1.39806e-06 Force max component initial, final = 0.97535 1.15088e-06 Final line search alpha, max atom move = 1 1.15088e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67309 | 0.67309 | 0.67309 | 0.0 | 82.26 Neigh | 0.048585 | 0.048585 | 0.048585 | 0.0 | 5.94 Comm | 0.019595 | 0.019595 | 0.019595 | 0.0 | 2.39 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.07 Other | | 0.07629 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604103 -388.76275 -388.76275 397.18137 284.70037 118.07865 788.7651 -388.76275 0 1604200 -388.77167 -388.77167 11.802727 8.2157746 22.771857 4.4205494 -388.77167 0 1604300 -388.77168 -388.77168 0.66110634 0.21880351 1.3991186 0.36539696 -388.77168 0 1604400 -388.77168 -388.77168 1.874003 2.4266691 2.0866046 1.1087352 -388.77168 0 1604500 -388.77168 -388.77168 0.31840376 0.30257464 0.32102195 0.33161469 -388.77168 0 1604600 -388.77168 -388.77168 -0.23520851 -0.047282121 -0.35601366 -0.30232975 -388.77168 0 1604700 -388.77168 -388.77168 -0.049315739 -0.054642829 -0.055360029 -0.03794436 -388.77168 0 1604800 -388.77168 -388.77168 -0.0080727268 -0.0068094264 -0.00899636 -0.0084123938 -388.77168 0 1604808 -388.77168 -388.77168 5.8080629e-05 0.0030890662 -0.0040215984 0.0011067741 -388.77168 0 Loop time of 1.01977 on 1 procs for 705 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 = -388.762746736 -388.77168381 -388.77168381 Force two-norm initial, final = 1.04892 9.61643e-06 Force max component initial, final = 0.938435 4.78872e-06 Final line search alpha, max atom move = 1 4.78872e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82242 | 0.82242 | 0.82242 | 0.0 | 80.65 Neigh | 0.046829 | 0.046829 | 0.046829 | 0.0 | 4.59 Comm | 0.067122 | 0.067122 | 0.067122 | 0.0 | 6.58 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.08 Other | | 0.08243 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604808 -388.68795 -388.68795 372.72047 293.79712 105.00555 719.35873 -388.68795 0 1604900 -388.69603 -388.69603 -6.0476252 -11.722076 -17.531231 11.110431 -388.69603 0 1605000 -388.69608 -388.69608 2.4520396 2.2089521 2.6848726 2.462294 -388.69608 0 1605100 -388.6961 -388.6961 -0.21044317 0.37219733 0.77280714 -1.776334 -388.6961 0 1605200 -388.6961 -388.6961 -0.19952462 -0.050655089 -0.18752976 -0.36038901 -388.6961 0 1605300 -388.6961 -388.6961 0.0048590544 0.0089938445 0.010618161 -0.0050348422 -388.6961 0 1605400 -388.6961 -388.6961 -2.0929167e-06 -9.7997608e-06 -3.8319972e-05 4.1840983e-05 -388.6961 0 1605500 -388.6961 -388.6961 -1.0219613e-07 -5.7478537e-07 1.4643193e-07 1.2176506e-07 -388.6961 0 1605600 -388.6961 -388.6961 6.8001649e-11 2.9697301e-09 4.683169e-11 -2.8125569e-09 -388.6961 0 1605700 -388.6961 -388.6961 -1.0352281e-09 -1.2586337e-09 -1.3149328e-09 -5.3211795e-10 -388.6961 0 1605717 -388.6961 -388.6961 1.2652913e-10 1.6687808e-09 -1.8507544e-09 5.61561e-10 -388.6961 0 Loop time of 1.06635 on 1 procs for 909 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 = -388.687951444 -388.696096394 -388.696096394 Force two-norm initial, final = 0.968699 3.77703e-12 Force max component initial, final = 0.856507 2.20558e-12 Final line search alpha, max atom move = 1 2.20558e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85458 | 0.85458 | 0.85458 | 0.0 | 80.14 Neigh | 0.066568 | 0.066568 | 0.066568 | 0.0 | 6.24 Comm | 0.053335 | 0.053335 | 0.053335 | 0.0 | 5.00 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.10 Other | | 0.09066 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605717 -388.62987 -388.62987 318.30104 285.20037 75.145009 594.55774 -388.62987 0 1605800 -388.63664 -388.63664 -16.796756 -15.751152 -21.773169 -12.865948 -388.63664 0 1605900 -388.63669 -388.63669 -8.0185808 -14.303881 -9.2328661 -0.51899504 -388.63669 0 1606000 -388.6367 -388.6367 -1.80197 -1.7061371 -0.54093971 -3.1588332 -388.6367 0 1606100 -388.63671 -388.63671 7.7213175 9.762453 7.3981436 6.0033559 -388.63671 0 1606200 -388.63671 -388.63671 0.14984738 -0.019180073 0.12091942 0.34780281 -388.63671 0 1606300 -388.63671 -388.63671 0.071538748 0.15780411 -0.0074321421 0.064244276 -388.63671 0 1606400 -388.63671 -388.63671 0.010284614 0.026531308 0.0025808623 0.0017416714 -388.63671 0 1606500 -388.63671 -388.63671 2.7740813e-05 0.00015608756 -0.0010124392 0.00093957411 -388.63671 0 1606600 -388.63671 -388.63671 0.0001870058 0.00024381554 0.00018251697 0.00013468489 -388.63671 0 1606678 -388.63671 -388.63671 -1.2690907e-07 1.2687539e-06 5.080365e-08 -1.7002848e-06 -388.63671 0 Loop time of 1.52615 on 1 procs for 961 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 = -388.629867137 -388.63671483 -388.63671483 Force two-norm initial, final = 0.819771 6.03903e-09 Force max component initial, final = 0.708449 2.02586e-09 Final line search alpha, max atom move = 1 2.02586e-09 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 80.11 Neigh | 0.1058 | 0.1058 | 0.1058 | 0.0 | 6.93 Comm | 0.046464 | 0.046464 | 0.046464 | 0.0 | 3.04 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.07 Other | | 0.1499 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14554 ave 14554 max 14554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14554 Ave neighs/atom = 125.466 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606678 -388.59036 -388.59036 285.08613 312.53692 47.743972 494.9775 -388.59036 0 1606700 -388.59519 -388.59519 -12.353726 50.87686 -62.9518 -24.986239 -388.59519 0 1606800 -388.5971 -388.5971 8.0361148 5.332262 11.333051 7.4430313 -388.5971 0 1606900 -388.59713 -388.59713 2.5403407 2.8041567 4.7223629 0.094502634 -388.59713 0 1607000 -388.59713 -388.59713 3.2446218 1.8923449 3.0378316 4.8036889 -388.59713 0 1607100 -388.59715 -388.59715 0.35585555 0.45329478 0.29353929 0.32073259 -388.59715 0 1607200 -388.59715 -388.59715 -0.033184748 0.038518245 -0.089518181 -0.048554307 -388.59715 0 1607300 -388.59715 -388.59715 0.00041282252 -0.00057474262 0.0016450107 0.0001681995 -388.59715 0 1607358 -388.59715 -388.59715 0.00054625484 0.00067167442 0.00043519666 0.00053189344 -388.59715 0 Loop time of 0.744783 on 1 procs for 680 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.590362525 -388.597149594 -388.597149594 Force two-norm initial, final = 0.721916 1.26076e-06 Force max component initial, final = 0.590237 8.0157e-07 Final line search alpha, max atom move = 1 8.0157e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59288 | 0.59288 | 0.59288 | 0.0 | 79.61 Neigh | 0.041917 | 0.041917 | 0.041917 | 0.0 | 5.63 Comm | 0.029644 | 0.029644 | 0.029644 | 0.0 | 3.98 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.10 Other | | 0.07948 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607358 -388.57325 -388.57325 216.91039 278.25266 23.493243 348.98526 -388.57325 0 1607400 -388.57775 -388.57775 -33.247369 -108.19739 -71.02025 79.475536 -388.57775 0 1607500 -388.57937 -388.57937 5.1158279 5.4649583 5.1616403 4.720885 -388.57937 0 1607600 -388.57941 -388.57941 -2.6046467 -3.1334539 -3.822872 -0.85761422 -388.57941 0 1607700 -388.57942 -388.57942 -2.5742902 -2.1059641 -3.8286259 -1.7882807 -388.57942 0 1607800 -388.57944 -388.57944 0.16280256 0.15013609 0.17368137 0.16459022 -388.57944 0 1607900 -388.57944 -388.57944 0.0022533222 0.0014361815 0.0024581923 0.0028655927 -388.57944 0 1608000 -388.57944 -388.57944 -8.0922103e-05 -9.9449171e-05 -7.9121211e-05 -6.4195928e-05 -388.57944 0 1608100 -388.57944 -388.57944 -1.4493208e-08 8.8462454e-08 -2.9745751e-07 1.6551543e-07 -388.57944 0 1608200 -388.57944 -388.57944 -8.1003228e-09 -1.4007118e-08 -3.2375484e-09 -7.0563024e-09 -388.57944 0 1608248 -388.57944 -388.57944 -2.5415543e-09 2.8282954e-10 -5.4453842e-09 -2.4621082e-09 -388.57944 0 Loop time of 0.731578 on 1 procs for 890 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.573245374 -388.579436578 -388.579436578 Force two-norm initial, final = 0.545921 1.06669e-11 Force max component initial, final = 0.416549 6.51037e-12 Final line search alpha, max atom move = 1 6.51037e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56283 | 0.56283 | 0.56283 | 0.0 | 76.93 Neigh | 0.079553 | 0.079553 | 0.079553 | 0.0 | 10.87 Comm | 0.024737 | 0.024737 | 0.024737 | 0.0 | 3.38 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.11 Other | | 0.06348 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14522 ave 14522 max 14522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14522 Ave neighs/atom = 125.19 Neighbor list builds = 231 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608248 -388.57298 -388.57298 148.55391 198.57876 17.958621 229.12435 -388.57298 0 1608300 -388.57481 -388.57481 -86.665672 -88.178284 -77.705045 -94.113687 -388.57481 0 1608400 -388.57544 -388.57544 -4.8512786 -5.2926828 -5.2363006 -4.0248522 -388.57544 0 1608500 -388.57547 -388.57547 -3.2102716 -0.96821065 -2.8493894 -5.8132148 -388.57547 0 1608600 -388.57547 -388.57547 -0.62191285 0.96947164 2.0882728 -4.923483 -388.57547 0 1608700 -388.57547 -388.57547 -0.078888675 -0.069151264 -0.066269697 -0.10124506 -388.57547 0 1608800 -388.57547 -388.57547 -0.014220961 -0.012218955 -0.015678775 -0.014765152 -388.57547 0 1608900 -388.57547 -388.57547 -5.9392224e-06 -6.7965857e-05 -3.0068394e-06 5.315503e-05 -388.57547 0 1609000 -388.57547 -388.57547 -1.7977499e-06 -1.6488015e-06 -2.146627e-06 -1.5978211e-06 -388.57547 0 1609100 -388.57547 -388.57547 -1.2572397e-09 -2.2014001e-09 -8.4933793e-10 -7.2098108e-10 -388.57547 0 1609153 -388.57547 -388.57547 1.3724145e-09 -7.9899864e-10 2.3134056e-09 2.6028365e-09 -388.57547 0 Loop time of 0.935771 on 1 procs for 905 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 = -388.572978614 -388.575472902 -388.575472902 Force two-norm initial, final = 0.369672 7.08226e-12 Force max component initial, final = 0.273815 3.11021e-12 Final line search alpha, max atom move = 1 3.11021e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69074 | 0.69074 | 0.69074 | 0.0 | 73.82 Neigh | 0.12292 | 0.12292 | 0.12292 | 0.0 | 13.14 Comm | 0.039371 | 0.039371 | 0.039371 | 0.0 | 4.21 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.09 Other | | 0.0817 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 156 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609153 -388.57572 -388.57572 47.83365 47.207073 7.9562988 88.337577 -388.57572 0 1609200 -388.57592 -388.57592 -35.576012 -36.146877 -47.507137 -23.074023 -388.57592 0 1609300 -388.57598 -388.57598 0.59374207 0.94840189 1.0920458 -0.25922149 -388.57598 0 1609400 -388.57598 -388.57598 1.0871063 -0.34543711 1.7826376 1.8241186 -388.57598 0 1609500 -388.57598 -388.57598 0.95543974 0.77561063 2.4170768 -0.32636822 -388.57598 0 1609600 -388.57599 -388.57599 0.14127845 -0.0082723079 0.19400021 0.23810745 -388.57599 0 1609700 -388.57599 -388.57599 0.054673034 0.054029204 0.013649594 0.096340304 -388.57599 0 1609800 -388.57599 -388.57599 0.0079066728 0.0040668107 0.023485886 -0.0038326788 -388.57599 0 1609900 -388.57599 -388.57599 0.0010795911 -0.0021119432 0.0006997367 0.0046509798 -388.57599 0 1610000 -388.57599 -388.57599 6.1580069e-07 6.4844385e-07 6.4820835e-07 5.5074986e-07 -388.57599 0 1610072 -388.57599 -388.57599 -3.6822243e-08 -2.7507314e-07 2.634202e-08 1.3826439e-07 -388.57599 0 Loop time of 1.26005 on 1 procs for 919 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 = -388.575723828 -388.575985097 -388.575985097 Force two-norm initial, final = 0.122281 3.72928e-10 Force max component initial, final = 0.105648 3.2905e-10 Final line search alpha, max atom move = 1 3.2905e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 80.89 Neigh | 0.052727 | 0.052727 | 0.052727 | 0.0 | 4.18 Comm | 0.055182 | 0.055182 | 0.055182 | 0.0 | 4.38 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.07 Other | | 0.1319 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610072 -388.57721 -388.57721 -33.549996 -29.494769 -13.351818 -57.803402 -388.57721 0 1610100 -388.57732 -388.57732 0.60887349 -0.095535071 0.64842636 1.2737292 -388.57732 0 1610200 -388.57735 -388.57735 -0.51134801 -0.89274367 -0.10372384 -0.53757651 -388.57735 0 1610300 -388.57736 -388.57736 -0.97312753 -2.4002136 -0.99297929 0.4738103 -388.57736 0 1610400 -388.57736 -388.57736 -0.1961253 -0.39188837 0.14399556 -0.34048307 -388.57736 0 1610500 -388.57736 -388.57736 0.0038595417 -0.024713463 0.010317158 0.02597493 -388.57736 0 1610600 -388.57736 -388.57736 -9.2057259e-06 0.00016025342 5.1982863e-05 -0.00023985346 -388.57736 0 1610700 -388.57736 -388.57736 2.2132674e-07 1.5560253e-07 -5.5748153e-07 1.0658592e-06 -388.57736 0 1610800 -388.57736 -388.57736 5.024602e-08 1.7901678e-07 7.6944754e-08 -1.0522347e-07 -388.57736 0 1610865 -388.57736 -388.57736 -7.3872472e-08 -6.9046282e-08 -7.4914272e-08 -7.7656863e-08 -388.57736 0 Loop time of 1.07687 on 1 procs for 793 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 = -388.577207752 -388.577355673 -388.577355673 Force two-norm initial, final = 0.0815617 1.53593e-10 Force max component initial, final = 0.0691468 9.28981e-11 Final line search alpha, max atom move = 1 9.28981e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87227 | 0.87227 | 0.87227 | 0.0 | 81.00 Neigh | 0.027169 | 0.027169 | 0.027169 | 0.0 | 2.52 Comm | 0.030407 | 0.030407 | 0.030407 | 0.0 | 2.82 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.07 Other | | 0.1461 | | | 13.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14480 ave 14480 max 14480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14480 Ave neighs/atom = 124.828 Neighbor list builds = 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 : 1610865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610865 -388.58011 -388.58011 -148.53331 -179.31557 -35.615021 -230.66934 -388.58011 0 1610900 -388.58205 -388.58205 -10.759237 -56.013277 -44.134257 67.869822 -388.58205 0 1611000 -388.58254 -388.58254 -2.6386317 -3.7886041 -5.6497108 1.5224199 -388.58254 0 1611100 -388.58255 -388.58255 -4.7030074 -3.1776481 -5.4079772 -5.5233969 -388.58255 0 1611200 -388.58256 -388.58256 -3.5267996 -2.8978235 -3.4644067 -4.2181686 -388.58256 0 1611300 -388.58258 -388.58258 -0.55565005 -0.25514283 -1.4186326 0.0068253058 -388.58258 0 1611400 -388.58258 -388.58258 -0.0014542525 0.004527098 -0.0031782501 -0.0057116053 -388.58258 0 1611500 -388.58258 -388.58258 7.6160754e-05 -3.1115894e-05 7.9649122e-05 0.00017994903 -388.58258 0 1611600 -388.58258 -388.58258 -2.3135274e-07 8.1926777e-07 1.8940681e-07 -1.7027328e-06 -388.58258 0 1611641 -388.58258 -388.58258 -1.0306402e-06 -2.8360311e-07 3.5624932e-07 -3.1645669e-06 -388.58258 0 Loop time of 1.11018 on 1 procs for 776 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 = -388.580112553 -388.582579118 -388.582579118 Force two-norm initial, final = 0.358622 3.88478e-09 Force max component initial, final = 0.275889 3.78537e-09 Final line search alpha, max atom move = 1 3.78537e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91503 | 0.91503 | 0.91503 | 0.0 | 82.42 Neigh | 0.057511 | 0.057511 | 0.057511 | 0.0 | 5.18 Comm | 0.028641 | 0.028641 | 0.028641 | 0.0 | 2.58 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.108 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14501 ave 14501 max 14501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14501 Ave neighs/atom = 125.009 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611641 -388.59436 -388.59436 -220.96004 -270.78559 -44.713428 -347.38112 -388.59436 0 1611700 -388.59869 -388.59869 14.3538 39.623192 -26.397458 29.835667 -388.59869 0 1611800 -388.59952 -388.59952 -7.9558827 -20.033507 -4.1425316 0.30839078 -388.59952 0 1611900 -388.59954 -388.59954 -3.1712535 -0.64206828 -4.4172387 -4.4544534 -388.59954 0 1612000 -388.59955 -388.59955 1.7241972 0.83532129 2.9372941 1.3999762 -388.59955 0 1612100 -388.59955 -388.59955 -0.35049394 -0.66559621 0.11072973 -0.49661535 -388.59955 0 1612200 -388.59955 -388.59955 -0.00016050563 -0.00012241986 -4.9546217e-05 -0.00030955082 -388.59955 0 1612231 -388.59955 -388.59955 5.2166804e-05 3.5831555e-05 6.2305152e-05 5.8363706e-05 -388.59955 0 Loop time of 0.914555 on 1 procs for 590 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 = -388.594361369 -388.599551828 -388.599551828 Force two-norm initial, final = 0.540102 6.04591e-07 Force max component initial, final = 0.415156 1.16603e-07 Final line search alpha, max atom move = 1 1.16603e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67951 | 0.67951 | 0.67951 | 0.0 | 74.30 Neigh | 0.10121 | 0.10121 | 0.10121 | 0.0 | 11.07 Comm | 0.032871 | 0.032871 | 0.032871 | 0.0 | 3.59 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.1003 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612231 -388.62808 -388.62808 -277.70427 -332.82951 -54.351402 -445.93189 -388.62808 0 1612300 -388.63581 -388.63581 3.6006321 -8.2089886 33.990973 -14.980088 -388.63581 0 1612400 -388.63623 -388.63623 0.41124889 0.12486811 0.33342912 0.77544945 -388.63623 0 1612500 -388.63624 -388.63624 0.066636593 0.14185639 -0.01055157 0.068604961 -388.63624 0 1612600 -388.63624 -388.63624 -0.0045391875 -0.038305761 -0.057054307 0.081742506 -388.63624 0 1612700 -388.63624 -388.63624 -3.2569189e-05 0.00024160768 -0.00025299175 -8.6323492e-05 -388.63624 0 1612726 -388.63624 -388.63624 -1.3233565e-06 -3.9415325e-06 2.0521625e-07 -2.3375324e-07 -388.63624 0 Loop time of 0.365601 on 1 procs for 495 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.62807803 -388.636243282 -388.636243282 Force two-norm initial, final = 0.684409 2.1339e-08 Force max component initial, final = 0.532403 5.17003e-09 Final line search alpha, max atom move = 1 5.17003e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2801 | 0.2801 | 0.2801 | 0.0 | 76.61 Neigh | 0.038001 | 0.038001 | 0.038001 | 0.0 | 10.39 Comm | 0.013089 | 0.013089 | 0.013089 | 0.0 | 3.58 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.13 Other | | 0.03385 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612726 -388.68615 -388.68615 -294.75131 -291.92749 -73.308152 -519.01827 -388.68615 0 1612800 -388.6935 -388.6935 2.1583361 -4.6300101 1.4585174 9.6465011 -388.6935 0 1612900 -388.69365 -388.69365 -1.0048131 -1.4429702 -0.32740607 -1.2440631 -388.69365 0 1613000 -388.69365 -388.69365 -1.5955145 -0.29328553 -1.0009734 -3.4922846 -388.69365 0 1613100 -388.69365 -388.69365 -0.86357429 -0.40473749 -0.56111409 -1.6248713 -388.69365 0 1613200 -388.69365 -388.69365 -0.0093413752 -0.22851032 0.42496186 -0.22447567 -388.69365 0 1613300 -388.69365 -388.69365 0.023713007 0.023790922 -0.01720449 0.064552589 -388.69365 0 1613400 -388.69365 -388.69365 0.0089112866 -0.0012905548 0.0053710492 0.022653365 -388.69365 0 1613500 -388.69365 -388.69365 -6.1329578e-05 -6.2647189e-05 -6.1778443e-05 -5.9563102e-05 -388.69365 0 1613600 -388.69365 -388.69365 -5.1650512e-09 -2.8057157e-08 -1.5037609e-08 2.7599612e-08 -388.69365 0 1613613 -388.69365 -388.69365 4.9288357e-08 -2.6513236e-08 -2.570229e-08 2.000806e-07 -388.69365 0 Loop time of 1.28885 on 1 procs for 887 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6861472 -388.693650499 -388.693650499 Force two-norm initial, final = 0.739214 2.56465e-10 Force max component initial, final = 0.619018 2.38657e-10 Final line search alpha, max atom move = 1 2.38657e-10 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 85.63 Neigh | 0.046087 | 0.046087 | 0.046087 | 0.0 | 3.58 Comm | 0.022973 | 0.022973 | 0.022973 | 0.0 | 1.78 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.08 Other | | 0.1149 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613613 -388.76029 -388.76029 -319.9559 -268.63991 -93.572423 -597.65536 -388.76029 0 1613700 -388.76772 -388.76772 -32.136646 -64.507805 -7.277659 -24.624473 -388.76772 0 1613800 -388.76785 -388.76785 -1.7539305 -8.5120789 0.076850786 3.1734365 -388.76785 0 1613900 -388.76785 -388.76785 -0.032802109 -0.20229737 0.1704471 -0.066556061 -388.76785 0 1614000 -388.76785 -388.76785 0.0015133778 0.0031056028 -0.00040833829 0.0018428688 -388.76785 0 1614023 -388.76785 -388.76785 -0.015731946 -0.014286449 -0.018074142 -0.014835248 -388.76785 0 Loop time of 0.383226 on 1 procs for 410 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.760287402 -388.767853094 -388.767853094 Force two-norm initial, final = 0.818304 3.28261e-05 Force max component initial, final = 0.712215 2.15201e-05 Final line search alpha, max atom move = 1 2.15201e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27122 | 0.27122 | 0.27122 | 0.0 | 70.77 Neigh | 0.058056 | 0.058056 | 0.058056 | 0.0 | 15.15 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 3.99 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.12 Other | | 0.03808 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614023 -388.84856 -388.84856 -365.98209 -287.5528 -110.4128 -699.98066 -388.84856 0 1614100 -388.85715 -388.85715 -11.48357 9.1906409 -23.513736 -20.127615 -388.85715 0 1614200 -388.85737 -388.85737 1.1572993 3.5274016 -1.1207185 1.0652149 -388.85737 0 1614300 -388.85737 -388.85737 0.70202823 1.6575439 0.74700402 -0.29846323 -388.85737 0 1614400 -388.85737 -388.85737 -0.57562621 -1.5637481 0.28533257 -0.44846312 -388.85737 0 1614500 -388.85737 -388.85737 0.20473558 0.25070695 0.15170226 0.21179753 -388.85737 0 1614600 -388.85737 -388.85737 0.0016622003 0.0057176381 -0.0011541823 0.00042314495 -388.85737 0 1614700 -388.85737 -388.85737 5.974718e-06 5.0006971e-05 -3.7044598e-05 4.961781e-06 -388.85737 0 1614760 -388.85737 -388.85737 1.7913191e-06 1.734852e-06 2.0753404e-06 1.5637648e-06 -388.85737 0 Loop time of 0.934672 on 1 procs for 737 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.8485579 -388.857374925 -388.857374925 Force two-norm initial, final = 0.944725 7.60487e-09 Force max component initial, final = 0.83353 2.4691e-09 Final line search alpha, max atom move = 1 2.4691e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7533 | 0.7533 | 0.7533 | 0.0 | 80.60 Neigh | 0.032171 | 0.032171 | 0.032171 | 0.0 | 3.44 Comm | 0.027917 | 0.027917 | 0.027917 | 0.0 | 2.99 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.09 Other | | 0.1203 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614760 -388.95152 -388.95152 -405.42064 -286.71425 -120.31522 -809.23246 -388.95152 0 1614800 -388.96089 -388.96089 -22.722497 42.907902 -52.438899 -58.636494 -388.96089 0 1614900 -388.96146 -388.96146 0.28734585 0.40153584 0.34115366 0.11934805 -388.96146 0 1615000 -388.96146 -388.96146 0.57617798 -0.16379964 1.3447061 0.54762752 -388.96146 0 1615100 -388.96146 -388.96146 0.10212342 0.12464164 0.011264835 0.17046379 -388.96146 0 1615200 -388.96146 -388.96146 -0.013154137 0.00045435258 -0.0062437669 -0.033672998 -388.96146 0 1615300 -388.96146 -388.96146 -0.0011035867 -0.0014918975 -0.0001950902 -0.0016237723 -388.96146 0 1615400 -388.96146 -388.96146 1.8430251e-06 2.4706735e-06 1.8708943e-06 1.1875074e-06 -388.96146 0 1615500 -388.96146 -388.96146 -5.4055706e-07 -6.1576963e-07 -6.0207174e-07 -4.0382981e-07 -388.96146 0 1615600 -388.96146 -388.96146 5.9869586e-10 1.0038151e-09 3.2473196e-10 4.6754049e-10 -388.96146 0 1615656 -388.96146 -388.96146 5.089695e-10 5.7103859e-10 -6.880419e-10 1.6439118e-09 -388.96146 0 Loop time of 0.695554 on 1 procs for 896 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.951520842 -388.961460662 -388.961460662 Force two-norm initial, final = 1.06889 2.56428e-12 Force max component initial, final = 0.962872 1.95618e-12 Final line search alpha, max atom move = 1 1.95618e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54114 | 0.54114 | 0.54114 | 0.0 | 77.80 Neigh | 0.040511 | 0.040511 | 0.040511 | 0.0 | 5.82 Comm | 0.024121 | 0.024121 | 0.024121 | 0.0 | 3.47 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.13 Other | | 0.08868 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 100 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615656 -389.06583 -389.06583 -412.59197 -256.88246 -121.52105 -859.37241 -389.06583 0 1615700 -389.07526 -389.07526 16.332401 -24.338322 42.56976 30.765766 -389.07526 0 1615800 -389.07573 -389.07573 6.6894721 8.062928 2.3675502 9.637938 -389.07573 0 1615900 -389.07574 -389.07574 1.2791524 2.1806812 -0.77216397 2.42894 -389.07574 0 1616000 -389.07574 -389.07574 2.2425231 3.9701437 0.81221719 1.9452085 -389.07574 0 1616100 -389.07574 -389.07574 -0.070362707 -0.55953887 0.11996181 0.22848895 -389.07574 0 1616200 -389.07574 -389.07574 -0.056850856 -0.11501797 -0.11167576 0.056141151 -389.07574 0 1616300 -389.07574 -389.07574 -0.051441699 -0.054360955 -0.045410057 -0.054554084 -389.07574 0 1616400 -389.07574 -389.07574 0.0051245451 0.028275954 -0.029553061 0.016650742 -389.07574 0 1616417 -389.07574 -389.07574 -0.007705343 -0.0054198929 -0.0081182365 -0.0095778995 -389.07574 0 Loop time of 0.611775 on 1 procs for 761 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06583039 -389.075739303 -389.075739303 Force two-norm initial, final = 1.11581 1.67317e-05 Force max component initial, final = 1.02172 1.13893e-05 Final line search alpha, max atom move = 1 1.13893e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46487 | 0.46487 | 0.46487 | 0.0 | 75.99 Neigh | 0.038853 | 0.038853 | 0.038853 | 0.0 | 6.35 Comm | 0.020856 | 0.020856 | 0.020856 | 0.0 | 3.41 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.14 Other | | 0.08618 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 103 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616417 -389.18234 -389.18234 -390.12601 -215.14137 -100.71065 -854.52601 -389.18234 0 1616500 -389.1912 -389.1912 -2.1912748 0.89807488 -3.3142213 -4.1576779 -389.1912 0 1616600 -389.19128 -389.19128 -2.5783616 -0.38009712 -5.3182036 -2.0367839 -389.19128 0 1616700 -389.19128 -389.19128 -3.1682632 -2.8984122 -0.50168024 -6.1046973 -389.19128 0 1616800 -389.1913 -389.1913 0.65900022 0.57568712 0.70593117 0.69538238 -389.1913 0 1616900 -389.1913 -389.1913 0.0086966073 -0.037206345 0.074548767 -0.0112526 -389.1913 0 1617000 -389.1913 -389.1913 0.00076043533 0.0025794218 0.0016217922 -0.0019199081 -389.1913 0 1617100 -389.1913 -389.1913 -0.004109448 -0.0048501262 -0.0033576942 -0.0041205236 -389.1913 0 1617200 -389.1913 -389.1913 3.7435328e-05 3.8300195e-05 4.2503334e-05 3.1502455e-05 -389.1913 0 1617280 -389.1913 -389.1913 -4.7407754e-08 -5.582997e-08 -5.8218783e-08 -2.8174511e-08 -389.1913 0 Loop time of 0.95303 on 1 procs for 863 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182335382 -389.191297996 -389.191297996 Force two-norm initial, final = 1.09376 1.43449e-10 Force max component initial, final = 1.01524 6.91217e-11 Final line search alpha, max atom move = 1 6.91217e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78951 | 0.78951 | 0.78951 | 0.0 | 82.84 Neigh | 0.051085 | 0.051085 | 0.051085 | 0.0 | 5.36 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 2.55 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.10 Other | | 0.08703 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617280 -389.28994 -389.28994 -344.45411 -177.27681 -89.198204 -766.88733 -389.28994 0 1617300 -389.29621 -389.29621 152.57824 92.736275 77.624288 287.37417 -389.29621 0 1617400 -389.29713 -389.29713 -9.1515454 -12.458154 -22.307916 7.311434 -389.29713 0 1617500 -389.29716 -389.29716 -3.6408259 1.6568128 -6.8154175 -5.7638731 -389.29716 0 1617600 -389.29717 -389.29717 -3.0986729 -6.590783 -0.97884536 -1.7263902 -389.29717 0 1617700 -389.29718 -389.29718 -0.34830229 -0.79564555 -0.036303672 -0.21295766 -389.29718 0 1617800 -389.29718 -389.29718 -0.054382711 -0.060858334 -0.040456639 -0.061833158 -389.29718 0 1617900 -389.29718 -389.29718 -0.027402969 -0.0096686928 -0.037370024 -0.035170189 -389.29718 0 1618000 -389.29718 -389.29718 4.050003e-07 4.7791816e-06 -0.00011250399 0.00010893981 -389.29718 0 1618025 -389.29718 -389.29718 2.0817808e-06 1.3965353e-05 -4.2398843e-06 -3.4801259e-06 -389.29718 0 Loop time of 1.10996 on 1 procs for 745 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289942632 -389.297177039 -389.297177039 Force two-norm initial, final = 0.979358 1.76076e-07 Force max component initial, final = 0.910568 3.77079e-08 Final line search alpha, max atom move = 1 3.77079e-08 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82991 | 0.82991 | 0.82991 | 0.0 | 74.77 Neigh | 0.119 | 0.119 | 0.119 | 0.0 | 10.72 Comm | 0.048946 | 0.048946 | 0.048946 | 0.0 | 4.41 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.06 Other | | 0.1112 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 194 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618025 -389.37811 -389.37811 -267.58488 -90.680045 -86.946707 -625.12787 -389.37811 0 1618100 -389.38298 -389.38298 -7.7405884 -8.9929028 -6.4891917 -7.7396708 -389.38298 0 1618200 -389.38305 -389.38305 2.2619525 0.083619545 1.8759465 4.8262913 -389.38305 0 1618300 -389.38306 -389.38306 0.94728348 0.47044993 1.3351663 1.0362342 -389.38306 0 1618400 -389.38306 -389.38306 -0.0080821536 0.024609412 0.31173835 -0.36059422 -389.38306 0 1618500 -389.38306 -389.38306 -0.033447317 0.046396021 0.044565086 -0.19130306 -389.38306 0 1618600 -389.38306 -389.38306 0.065650704 0.052138696 0.081610573 0.063202844 -389.38306 0 1618700 -389.38306 -389.38306 -0.0097018322 -0.058109469 0.011324185 0.017679787 -389.38306 0 1618800 -389.38306 -389.38306 9.0064207e-05 -0.00313249 -0.0042365261 0.0076392087 -389.38306 0 1618900 -389.38306 -389.38306 4.6810297e-06 4.3177708e-06 5.0676383e-06 4.65768e-06 -389.38306 0 1618938 -389.38306 -389.38306 2.2260701e-09 -2.377462e-09 1.7457425e-08 -8.4017524e-09 -389.38306 0 Loop time of 1.232 on 1 procs for 913 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378113289 -389.383058601 -389.383058601 Force two-norm initial, final = 0.790507 9.22683e-11 Force max component initial, final = 0.741883 2.07109e-11 Final line search alpha, max atom move = 1 2.07109e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 83.50 Neigh | 0.085872 | 0.085872 | 0.085872 | 0.0 | 6.97 Comm | 0.020722 | 0.020722 | 0.020722 | 0.0 | 1.68 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.06 Other | | 0.09572 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618938 -389.4371 -389.4371 -172.18708 -0.17592684 -73.784903 -442.60041 -389.4371 0 1619000 -389.43945 -389.43945 6.3685162 -14.690769 25.466998 8.3293199 -389.43945 0 1619100 -389.4395 -389.4395 0.9674693 0.2286189 0.43998981 2.2337992 -389.4395 0 1619200 -389.4395 -389.4395 0.22797476 -0.14363094 0.66510871 0.16244652 -389.4395 0 1619300 -389.4395 -389.4395 0.0076215855 0.19722883 -0.14738448 -0.026979598 -389.4395 0 1619400 -389.4395 -389.4395 0.00068063751 0.00067142588 0.00069338503 0.00067710163 -389.4395 0 1619500 -389.4395 -389.4395 -5.9974146e-05 -9.2222632e-05 -1.6553329e-05 -7.1146477e-05 -389.4395 0 1619600 -389.4395 -389.4395 -1.5653316e-07 -3.3660168e-07 -3.0070434e-07 1.6770655e-07 -389.4395 0 1619700 -389.4395 -389.4395 1.1068472e-08 1.2154342e-08 7.1933511e-09 1.3857724e-08 -389.4395 0 1619787 -389.4395 -389.4395 -5.1733259e-09 -6.8715825e-09 -5.808558e-09 -2.8398373e-09 -389.4395 0 Loop time of 1.12667 on 1 procs for 849 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437096876 -389.439497684 -389.439497684 Force two-norm initial, final = 0.55579 1.54726e-11 Force max component initial, final = 0.525073 8.14801e-12 Final line search alpha, max atom move = 1 8.14801e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92418 | 0.92418 | 0.92418 | 0.0 | 82.03 Neigh | 0.051475 | 0.051475 | 0.051475 | 0.0 | 4.57 Comm | 0.044139 | 0.044139 | 0.044139 | 0.0 | 3.92 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.07 Other | | 0.1059 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619787 -389.45899 -389.45899 -35.506037 46.795572 -34.412921 -118.90076 -389.45899 0 1619800 -389.4591 -389.4591 5.590414 5.820991 5.5783759 5.3718749 -389.4591 0 1619900 -389.45912 -389.45912 -0.21264078 0.45748423 0.88141326 -1.9768198 -389.45912 0 1620000 -389.45912 -389.45912 0.23905184 0.38031853 -0.53049754 0.86733453 -389.45912 0 1620100 -389.45912 -389.45912 0.21635019 0.2349144 0.55859507 -0.14445888 -389.45912 0 1620200 -389.45912 -389.45912 0.10160331 0.14713863 0.064526826 0.093144487 -389.45912 0 1620300 -389.45912 -389.45912 0.00019584606 0.0020735906 -0.0011353595 -0.00035069287 -389.45912 0 1620357 -389.45912 -389.45912 -0.00010322995 -0.00073836262 0.00035996224 6.8710529e-05 -389.45912 0 Loop time of 0.737502 on 1 procs for 570 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458985677 -389.459122213 -389.459122213 Force two-norm initial, final = 0.160943 9.83331e-07 Force max component initial, final = 0.141024 8.75596e-07 Final line search alpha, max atom move = 1 8.75596e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61832 | 0.61832 | 0.61832 | 0.0 | 83.84 Neigh | 0.020725 | 0.020725 | 0.020725 | 0.0 | 2.81 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 1.70 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.08 Other | | 0.08525 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 1620357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620357 -389.44369 -389.44369 100.39662 75.459129 18.519978 207.21074 -389.44369 0 1620400 -389.44429 -389.44429 1.7465833 2.1745584 2.9300603 0.1351313 -389.44429 0 1620500 -389.44429 -389.44429 1.8940717 -0.12784562 2.2846021 3.5254585 -389.44429 0 1620600 -389.4443 -389.4443 1.2158945 0.79490399 0.61854148 2.2342381 -389.4443 0 1620700 -389.4443 -389.4443 1.1884148 0.59257641 0.99599106 1.9766768 -389.4443 0 1620800 -389.4443 -389.4443 0.55998695 0.73054963 1.3024745 -0.3530633 -389.4443 0 1620900 -389.4443 -389.4443 0.55235162 0.71410408 0.50632234 0.43662843 -389.4443 0 1621000 -389.4443 -389.4443 0.19078976 0.046757312 0.32733891 0.19827305 -389.4443 0 1621100 -389.4443 -389.4443 -0.14430943 -0.090768653 -0.17637738 -0.16578225 -389.4443 0 1621200 -389.4443 -389.4443 -0.00010956427 -0.00029721972 -1.3763869e-05 -1.7709209e-05 -389.4443 0 1621300 -389.4443 -389.4443 -1.3811427e-05 -2.437126e-05 -7.4389985e-06 -9.6240239e-06 -389.4443 0 1621400 -389.4443 -389.4443 -3.0325863e-07 -2.9754891e-07 -4.1210263e-07 -2.0012434e-07 -389.4443 0 1621500 -389.4443 -389.4443 5.9723547e-10 3.6633929e-10 -3.1727019e-09 4.5980691e-09 -389.4443 0 1621522 -389.4443 -389.4443 2.3906646e-08 2.6404457e-08 3.0280593e-08 1.5034887e-08 -389.4443 0 Loop time of 1.5013 on 1 procs for 1165 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443686974 -389.444302972 -389.444302972 Force two-norm initial, final = 0.277159 5.20765e-11 Force max component initial, final = 0.245754 3.59189e-11 Final line search alpha, max atom move = 1 3.59189e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2859 | 1.2859 | 1.2859 | 0.0 | 85.65 Neigh | 0.02516 | 0.02516 | 0.02516 | 0.0 | 1.68 Comm | 0.037703 | 0.037703 | 0.037703 | 0.0 | 2.51 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.08 Other | | 0.1512 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 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 : 1621522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621522 -389.40197 -389.40197 167.58357 71.969042 48.390444 382.39121 -389.40197 0 1621600 -389.4039 -389.4039 -2.0640885 0.0046777678 -4.3174716 -1.8794718 -389.4039 0 1621700 -389.40391 -389.40391 0.31768551 0.12570028 0.63149164 0.1958646 -389.40391 0 1621800 -389.40391 -389.40391 0.15344279 0.14370954 -0.018947656 0.33556649 -389.40391 0 1621900 -389.40391 -389.40391 -0.01287596 0.021920458 -0.042731634 -0.017816704 -389.40391 0 1622000 -389.40391 -389.40391 -0.050837923 -0.066226381 -0.055249297 -0.031038089 -389.40391 0 1622100 -389.40391 -389.40391 -0.00011459729 -0.00013824788 0.00022584674 -0.00043139073 -389.40391 0 1622200 -389.40391 -389.40391 -1.0301437e-05 4.9670756e-05 -6.0683757e-05 -1.989131e-05 -389.40391 0 1622300 -389.40391 -389.40391 1.1124329e-07 1.2212485e-07 8.788942e-08 1.237156e-07 -389.40391 0 1622386 -389.40391 -389.40391 -8.5062301e-08 -1.0929897e-07 -4.9251782e-08 -9.6636152e-08 -389.40391 0 Loop time of 1.12206 on 1 procs for 864 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401970829 -389.403913558 -389.403913558 Force two-norm initial, final = 0.492529 1.83229e-10 Force max component initial, final = 0.453574 1.29678e-10 Final line search alpha, max atom move = 1 1.29678e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91286 | 0.91286 | 0.91286 | 0.0 | 81.36 Neigh | 0.031802 | 0.031802 | 0.031802 | 0.0 | 2.83 Comm | 0.035305 | 0.035305 | 0.035305 | 0.0 | 3.15 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.07 Other | | 0.1411 | | | 12.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14660 ave 14660 max 14660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14660 Ave neighs/atom = 126.379 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622386 -389.3429 -389.3429 181.19142 27.0491 70.464092 446.06107 -389.3429 0 1622400 -389.34502 -389.34502 34.325854 12.582995 53.872509 36.52206 -389.34502 0 1622500 -389.34529 -389.34529 -1.3439129 1.8339002 -0.7054779 -5.160161 -389.34529 0 1622600 -389.3453 -389.3453 -0.19687977 -0.24980065 -0.088443756 -0.2523949 -389.3453 0 1622700 -389.3453 -389.3453 -0.14465062 -0.065178938 -0.18352213 -0.18525078 -389.3453 0 1622800 -389.3453 -389.3453 -0.083235378 -0.023800161 -0.075360771 -0.1505452 -389.3453 0 1622900 -389.3453 -389.3453 0.0019043373 -0.0018222374 -0.00023754764 0.0077727969 -389.3453 0 1623000 -389.3453 -389.3453 6.0352642e-05 8.6445935e-05 7.5643625e-05 1.8968364e-05 -389.3453 0 1623100 -389.3453 -389.3453 -1.2568759e-07 7.8485114e-06 -8.4387137e-06 2.1313944e-07 -389.3453 0 1623200 -389.3453 -389.3453 1.5269848e-08 1.3884272e-08 1.5328286e-08 1.6596985e-08 -389.3453 0 1623300 -389.3453 -389.3453 -7.0410414e-09 -5.6194534e-09 -6.8451293e-09 -8.6585413e-09 -389.3453 0 1623320 -389.3453 -389.3453 9.4037645e-10 6.3611982e-10 1.1325105e-09 1.052499e-09 -389.3453 0 Loop time of 1.17699 on 1 procs for 934 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342901633 -389.345297005 -389.345297005 Force two-norm initial, final = 0.565261 2.49418e-12 Force max component initial, final = 0.529199 1.34393e-12 Final line search alpha, max atom move = 1 1.34393e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96721 | 0.96721 | 0.96721 | 0.0 | 82.18 Neigh | 0.051703 | 0.051703 | 0.051703 | 0.0 | 4.39 Comm | 0.036522 | 0.036522 | 0.036522 | 0.0 | 3.10 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.08 Other | | 0.1204 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623320 -389.27474 -389.27474 177.98202 -20.655924 89.584577 465.01741 -389.27474 0 1623400 -389.27719 -389.27719 4.9510853 4.4143124 3.8872665 6.5516769 -389.27719 0 1623500 -389.27721 -389.27721 2.1359025 -0.094720509 1.6435355 4.8588926 -389.27721 0 1623600 -389.27721 -389.27721 3.1441882 2.2222352 1.2363603 5.9739689 -389.27721 0 1623700 -389.27722 -389.27722 -3.3838158 -3.3904256 -4.0918307 -2.669191 -389.27722 0 1623800 -389.27722 -389.27722 0.00056227867 -0.012110894 0.0022504477 0.011547282 -389.27722 0 1623900 -389.27722 -389.27722 -0.00063361128 0.009124229 -0.0048044614 -0.0062206014 -389.27722 0 1624000 -389.27722 -389.27722 -1.6562775e-06 3.8956261e-06 1.0161502e-05 -1.902596e-05 -389.27722 0 1624100 -389.27722 -389.27722 1.5797962e-07 1.6390438e-07 1.5311587e-07 1.5691861e-07 -389.27722 0 1624161 -389.27722 -389.27722 -5.7055765e-08 -5.4015716e-08 -5.881769e-08 -5.833389e-08 -389.27722 0 Loop time of 1.07956 on 1 procs for 841 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274744167 -389.277220874 -389.277220874 Force two-norm initial, final = 0.589707 1.27292e-10 Force max component initial, final = 0.551809 6.98128e-11 Final line search alpha, max atom move = 1 6.98128e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93682 | 0.93682 | 0.93682 | 0.0 | 86.78 Neigh | 0.017027 | 0.017027 | 0.017027 | 0.0 | 1.58 Comm | 0.01871 | 0.01871 | 0.01871 | 0.0 | 1.73 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.07 Other | | 0.1061 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624161 -389.20592 -389.20592 181.34055 -21.755633 103.28591 462.49138 -389.20592 0 1624200 -389.20818 -389.20818 1.9269188 5.8450556 8.7761657 -8.8404648 -389.20818 0 1624300 -389.20827 -389.20827 1.5151118 2.5136518 0.035512492 1.996171 -389.20827 0 1624400 -389.20828 -389.20828 1.2922622 0.73036424 0.67907893 2.4673433 -389.20828 0 1624500 -389.20828 -389.20828 2.0540468 0.28297996 1.8456683 4.0334922 -389.20828 0 1624600 -389.20829 -389.20829 -0.19757874 -0.21175265 -0.12951769 -0.25146588 -389.20829 0 1624700 -389.20829 -389.20829 -0.49443096 -0.39602606 -0.84149362 -0.2457732 -389.20829 0 1624800 -389.20829 -389.20829 -0.010097337 -0.0048253608 -0.036475513 0.011008864 -389.20829 0 1624900 -389.20829 -389.20829 -0.00083175543 -0.00061956715 -0.00097211777 -0.00090358136 -389.20829 0 1625000 -389.20829 -389.20829 5.3299044e-06 5.7255774e-06 5.9307068e-06 4.3334292e-06 -389.20829 0 1625100 -389.20829 -389.20829 -9.5834319e-10 -3.592088e-09 -3.35096e-09 4.0680184e-09 -389.20829 0 1625127 -389.20829 -389.20829 -6.4362696e-09 -3.5765118e-09 -3.5625503e-09 -1.2169747e-08 -389.20829 0 Loop time of 1.23318 on 1 procs for 966 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.205922697 -389.208289302 -389.208289302 Force two-norm initial, final = 0.588065 1.61044e-11 Force max component initial, final = 0.548937 1.44424e-11 Final line search alpha, max atom move = 1 1.44424e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 86.42 Neigh | 0.033573 | 0.033573 | 0.033573 | 0.0 | 2.72 Comm | 0.049807 | 0.049807 | 0.049807 | 0.0 | 4.04 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.08 Other | | 0.08299 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625127 -389.27237 -389.27237 -160.3541 -41.388504 -28.75025 -410.92355 -389.27237 0 1625200 -389.27431 -389.27431 -7.4094039 -4.4649356 -10.173608 -7.5896676 -389.27431 0 1625300 -389.27432 -389.27432 -1.5964027 -3.7281435 0.30734135 -1.368406 -389.27432 0 1625400 -389.27433 -389.27433 -0.12562839 1.0995122 0.13438498 -1.6107823 -389.27433 0 1625500 -389.27433 -389.27433 0.0020464746 -0.0036110704 -0.00069399185 0.010444486 -389.27433 0 1625600 -389.27433 -389.27433 -2.0736343e-07 1.2693332e-05 -8.0670805e-06 -5.2483423e-06 -389.27433 0 1625700 -389.27433 -389.27433 4.984391e-07 5.6882651e-07 4.2321321e-07 5.0327757e-07 -389.27433 0 1625800 -389.27433 -389.27433 -1.2651407e-08 -4.4456721e-09 -1.5181449e-09 -3.1990404e-08 -389.27433 0 1625845 -389.27433 -389.27433 4.6120516e-09 4.1759872e-09 4.0015635e-09 5.6586043e-09 -389.27433 0 Loop time of 0.977342 on 1 procs for 718 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.272373441 -389.27433414 -389.27433414 Force two-norm initial, final = 0.512908 1.06733e-11 Force max component initial, final = 0.487852 6.71892e-12 Final line search alpha, max atom move = 1 6.71892e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78756 | 0.78756 | 0.78756 | 0.0 | 80.58 Neigh | 0.03548 | 0.03548 | 0.03548 | 0.0 | 3.63 Comm | 0.045702 | 0.045702 | 0.045702 | 0.0 | 4.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.07 Other | | 0.1078 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 80 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625845 -389.2146 -389.2146 130.3284 -44.1469 73.85644 361.27565 -389.2146 0 1625900 -389.21597 -389.21597 -2.1257367 -5.6509601 -2.6195461 1.8932961 -389.21597 0 1626000 -389.216 -389.216 -4.7028266 -4.6418555 -2.0311804 -7.435444 -389.216 0 1626100 -389.216 -389.216 -0.65847014 -0.12008389 -1.3413375 -0.513989 -389.216 0 1626200 -389.216 -389.216 0.039780205 0.07300566 0.046955098 -0.00062014268 -389.216 0 1626267 -389.216 -389.216 0.0082021593 0.0069546401 0.009341169 0.0083106688 -389.216 0 Loop time of 0.52049 on 1 procs for 422 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214602453 -389.216000215 -389.216000215 Force two-norm initial, final = 0.459181 2.52932e-05 Force max component initial, final = 0.428813 1.10899e-05 Final line search alpha, max atom move = 1 1.10899e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43059 | 0.43059 | 0.43059 | 0.0 | 82.73 Neigh | 0.033442 | 0.033442 | 0.033442 | 0.0 | 6.43 Comm | 0.017127 | 0.017127 | 0.017127 | 0.0 | 3.29 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.06 Other | | 0.03893 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626267 -389.16478 -389.16478 136.22 5.1544503 60.085336 343.42023 -389.16478 0 1626300 -389.16591 -389.16591 2.6472009 0.61310397 1.1144499 6.2140489 -389.16591 0 1626400 -389.16597 -389.16597 0.1815515 -0.10175487 0.20906803 0.43734135 -389.16597 0 1626500 -389.16597 -389.16597 -0.0020144562 -0.083133922 0.13185563 -0.054765079 -389.16597 0 1626600 -389.16598 -389.16598 -0.00044701253 -0.00028969882 -0.00057652657 -0.00047481221 -389.16598 0 1626700 -389.16598 -389.16598 -2.1453203e-05 -1.9490879e-05 -2.3905633e-05 -2.0963096e-05 -389.16598 0 1626742 -389.16598 -389.16598 -3.470866e-08 -2.8881778e-07 -1.4507911e-06 1.6354829e-06 -389.16598 0 Loop time of 0.647955 on 1 procs for 475 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164777823 -389.165975023 -389.165975023 Force two-norm initial, final = 0.429861 2.90083e-09 Force max component initial, final = 0.407692 1.94135e-09 Final line search alpha, max atom move = 1 1.94135e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49437 | 0.49437 | 0.49437 | 0.0 | 76.30 Neigh | 0.050058 | 0.050058 | 0.050058 | 0.0 | 7.73 Comm | 0.024147 | 0.024147 | 0.024147 | 0.0 | 3.73 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.07 Other | | 0.07881 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626742 -389.12522 -389.12522 141.65294 55.550743 47.748826 321.65924 -389.12522 0 1626800 -389.12617 -389.12617 3.6591787 1.5129305 8.8681513 0.59645423 -389.12617 0 1626900 -389.1262 -389.1262 1.0656727 2.03696 -0.78577982 1.9458379 -389.1262 0 1627000 -389.1262 -389.1262 0.32545317 -0.050310403 0.26969853 0.75697138 -389.1262 0 1627100 -389.1262 -389.1262 -0.034440935 -0.032961215 0.016556704 -0.086918293 -389.1262 0 1627200 -389.1262 -389.1262 0.0022172517 0.0053692171 -0.0072401394 0.0085226774 -389.1262 0 1627300 -389.1262 -389.1262 -0.00016826121 -0.00018044909 -0.00015452834 -0.00016980618 -389.1262 0 1627400 -389.1262 -389.1262 -6.1487702e-10 2.0803939e-07 -1.1054912e-07 -9.9334898e-08 -389.1262 0 1627500 -389.1262 -389.1262 -4.9968432e-10 -9.1530801e-10 8.2730748e-10 -1.4110524e-09 -389.1262 0 1627600 -389.1262 -389.1262 2.5672115e-11 8.1684183e-10 -5.2655126e-10 -2.1327423e-10 -389.1262 0 1627640 -389.1262 -389.1262 -2.6902621e-09 -6.4927173e-10 -4.5164148e-09 -2.9050997e-09 -389.1262 0 Loop time of 1.11844 on 1 procs for 898 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.125217137 -389.126201661 -389.126201661 Force two-norm initial, final = 0.404196 6.53839e-12 Force max component initial, final = 0.381932 5.36449e-12 Final line search alpha, max atom move = 1 5.36449e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.888 | 0.888 | 0.888 | 0.0 | 79.40 Neigh | 0.073229 | 0.073229 | 0.073229 | 0.0 | 6.55 Comm | 0.050918 | 0.050918 | 0.050918 | 0.0 | 4.55 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.07 Other | | 0.1053 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627640 -389.09725 -389.09725 130.60034 71.572257 36.616787 283.61197 -389.09725 0 1627700 -389.09792 -389.09792 -2.2138703 -10.986287 0.90840104 3.4362749 -389.09792 0 1627800 -389.09794 -389.09794 0.36355642 -0.22191513 0.32513309 0.9874513 -389.09794 0 1627900 -389.09794 -389.09794 -0.025304982 -0.12279281 0.0047499207 0.042127946 -389.09794 0 1628000 -389.09794 -389.09794 -1.7172197e-05 -5.8678216e-06 -1.0518412e-05 -3.5130356e-05 -389.09794 0 1628100 -389.09794 -389.09794 1.0965973e-08 -2.510964e-07 2.5991437e-07 2.4079945e-08 -389.09794 0 1628200 -389.09794 -389.09794 1.2332139e-09 -9.966596e-11 6.8181815e-10 3.1174897e-09 -389.09794 0 1628217 -389.09794 -389.09794 -1.7598341e-09 -7.8151565e-09 -8.7341886e-11 2.6229963e-09 -389.09794 0 Loop time of 0.763111 on 1 procs for 577 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097250317 -389.097939215 -389.097939215 Force two-norm initial, final = 0.358207 1.13606e-11 Force max component initial, final = 0.336826 9.2828e-12 Final line search alpha, max atom move = 1 9.2828e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57888 | 0.57888 | 0.57888 | 0.0 | 75.86 Neigh | 0.055683 | 0.055683 | 0.055683 | 0.0 | 7.30 Comm | 0.029273 | 0.029273 | 0.029273 | 0.0 | 3.84 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.07 Other | | 0.09864 | | | 12.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628217 -389.07996 -389.07996 94.625565 43.399737 18.862754 221.6142 -389.07996 0 1628300 -389.08031 -389.08031 -0.00093373322 -0.078942614 -0.30820468 0.38434609 -389.08031 0 1628400 -389.08031 -389.08031 0.27228188 0.25983692 0.29212532 0.2648834 -389.08031 0 1628500 -389.08031 -389.08031 0.0008602348 0.0003700379 0.0004921692 0.0017184973 -389.08031 0 1628600 -389.08031 -389.08031 -1.0235068e-05 -4.9323833e-06 -1.7130398e-05 -8.6424219e-06 -389.08031 0 1628700 -389.08031 -389.08031 4.2515703e-08 4.139737e-08 4.6282748e-08 3.9866991e-08 -389.08031 0 1628800 -389.08031 -389.08031 2.8373034e-09 1.8253662e-09 2.3223481e-09 4.3641959e-09 -389.08031 0 1628900 -389.08031 -389.08031 -8.1504837e-10 3.4951566e-11 -1.96314e-10 -2.2837827e-09 -389.08031 0 1628948 -389.08031 -389.08031 8.8013691e-10 -7.3984977e-10 8.8555065e-10 2.4947098e-09 -389.08031 0 Loop time of 0.939765 on 1 procs for 731 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.079956518 -389.080308173 -389.080308173 Force two-norm initial, final = 0.272793 3.44629e-12 Force max component initial, final = 0.263248 2.96312e-12 Final line search alpha, max atom move = 1 2.96312e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77644 | 0.77644 | 0.77644 | 0.0 | 82.62 Neigh | 0.024351 | 0.024351 | 0.024351 | 0.0 | 2.59 Comm | 0.045313 | 0.045313 | 0.045313 | 0.0 | 4.82 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.07 Other | | 0.09287 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1628948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628948 -389.07302 -389.07302 60.685082 7.0754327 3.2494886 171.73032 -389.07302 0 1629000 -389.07318 -389.07318 -1.7098718 -1.4319852 -2.3180083 -1.3796217 -389.07318 0 1629100 -389.07319 -389.07319 0.94116698 1.0428614 0.83682428 0.94381522 -389.07319 0 1629200 -389.07319 -389.07319 0.037169434 0.051371862 0.036399289 0.02373715 -389.07319 0 1629300 -389.07319 -389.07319 -0.0049468704 0.048328771 -0.015920899 -0.047248484 -389.07319 0 1629400 -389.07319 -389.07319 5.5633796e-06 -8.5748783e-06 1.5181505e-05 1.0083512e-05 -389.07319 0 1629500 -389.07319 -389.07319 2.5259319e-08 -4.3671702e-07 1.2115897e-08 5.0037908e-07 -389.07319 0 1629600 -389.07319 -389.07319 6.9107342e-09 -2.7045361e-08 -4.3314026e-10 4.8210704e-08 -389.07319 0 1629614 -389.07319 -389.07319 -1.1669725e-08 1.628875e-09 -6.8624419e-09 -2.9775607e-08 -389.07319 0 Loop time of 0.851551 on 1 procs for 666 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073018325 -389.073193332 -389.073193332 Force two-norm initial, final = 0.205393 3.65159e-11 Force max component initial, final = 0.204024 3.5371e-11 Final line search alpha, max atom move = 1 3.5371e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71932 | 0.71932 | 0.71932 | 0.0 | 84.47 Neigh | 0.040728 | 0.040728 | 0.040728 | 0.0 | 4.78 Comm | 0.014608 | 0.014608 | 0.014608 | 0.0 | 1.72 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.07 Other | | 0.07616 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629614 -389.0763 -389.0763 22.680869 -27.768762 -13.365332 109.1767 -389.0763 0 1629700 -389.07639 -389.07639 0.23664281 0.37058766 0.20309941 0.13624135 -389.07639 0 1629800 -389.07639 -389.07639 -0.041572284 -0.037193667 -0.091869567 0.0043463815 -389.07639 0 1629900 -389.07639 -389.07639 -2.4429701e-05 -8.3046853e-05 7.6188236e-05 -6.6430485e-05 -389.07639 0 1630000 -389.07639 -389.07639 -2.4816681e-05 -3.9064339e-05 -3.0727023e-05 -4.6586789e-06 -389.07639 0 1630089 -389.07639 -389.07639 1.4479455e-08 1.3973624e-08 1.8292888e-08 1.1171854e-08 -389.07639 0 Loop time of 0.631236 on 1 procs for 475 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076302934 -389.076388492 -389.076388492 Force two-norm initial, final = 0.136413 3.18105e-11 Force max component initial, final = 0.12972 2.17372e-11 Final line search alpha, max atom move = 1 2.17372e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54899 | 0.54899 | 0.54899 | 0.0 | 86.97 Neigh | 0.0074689 | 0.0074689 | 0.0074689 | 0.0 | 1.18 Comm | 0.010689 | 0.010689 | 0.010689 | 0.0 | 1.69 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.07 Other | | 0.06358 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630089 -389.0895 -389.0895 -16.075308 -54.999477 -25.760854 32.534406 -389.0895 0 1630100 -389.08963 -389.08963 -1.5860734 -2.3601221 -1.0246991 -1.373399 -389.08963 0 1630200 -389.08963 -389.08963 0.23876621 0.12737551 0.084361916 0.5045612 -389.08963 0 1630300 -389.08963 -389.08963 0.0056853083 0.048906387 0.09486556 -0.12671602 -389.08963 0 1630400 -389.08963 -389.08963 -0.067466655 -0.1279127 -0.050131713 -0.024355549 -389.08963 0 1630500 -389.08963 -389.08963 0.0025295866 0.012953694 -0.026349073 0.020984139 -389.08963 0 1630600 -389.08963 -389.08963 0.00079211924 0.0055897433 -0.0066489232 0.0034355376 -389.08963 0 1630700 -389.08963 -389.08963 4.0834152e-05 0.00019231752 -0.00022758547 0.0001577704 -389.08963 0 1630800 -389.08963 -389.08963 7.3835307e-07 -1.1211554e-05 -9.3100166e-06 2.273663e-05 -389.08963 0 1630900 -389.08963 -389.08963 -1.4549057e-08 2.1738579e-07 -3.721696e-07 1.1113664e-07 -389.08963 0 1631000 -389.08963 -389.08963 2.0992459e-09 1.8653574e-09 1.214605e-09 3.2177753e-09 -389.08963 0 1631013 -389.08963 -389.08963 -3.3881113e-09 -2.5140147e-09 -3.9620163e-09 -3.688303e-09 -389.08963 0 Loop time of 1.14375 on 1 procs for 924 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089497389 -389.089631365 -389.089631365 Force two-norm initial, final = 0.0940721 7.47406e-12 Force max component initial, final = 0.0653516 4.70773e-12 Final line search alpha, max atom move = 1 4.70773e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 87.69 Neigh | 0.0028157 | 0.0028157 | 0.0028157 | 0.0 | 0.25 Comm | 0.047164 | 0.047164 | 0.047164 | 0.0 | 4.12 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.07 Other | | 0.08974 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631013 -389.1136 -389.1136 -33.027411 -54.617663 -27.465296 -16.999273 -389.1136 0 1631100 -389.11387 -389.11387 0.00041292262 -0.014090297 -0.00066612461 0.01599519 -389.11387 0 1631200 -389.11387 -389.11387 0.0022460446 0.0046263391 0.0041847863 -0.0020729916 -389.11387 0 1631300 -389.11387 -389.11387 -2.0847231e-05 -1.3889688e-05 -2.4380745e-06 -4.6213929e-05 -389.11387 0 1631400 -389.11387 -389.11387 -2.065188e-08 1.4966982e-06 6.7423004e-07 -2.2328838e-06 -389.11387 0 1631461 -389.11387 -389.11387 -1.3719677e-08 -9.7626437e-09 -1.6615095e-08 -1.4781292e-08 -389.11387 0 Loop time of 0.540318 on 1 procs for 448 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113596744 -389.113869463 -389.113869463 Force two-norm initial, final = 0.100601 2.97089e-11 Force max component initial, final = 0.0648967 1.97409e-11 Final line search alpha, max atom move = 1 1.97409e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4286 | 0.4286 | 0.4286 | 0.0 | 79.32 Neigh | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.22 Comm | 0.036835 | 0.036835 | 0.036835 | 0.0 | 6.82 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.08 Other | | 0.0732 | | | 13.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631461 -389.14788 -389.14788 -24.887334 -4.2291337 -32.062669 -38.370199 -389.14788 0 1631500 -389.14824 -389.14824 -0.18153994 -0.18464978 -0.27087296 -0.089097079 -389.14824 0 1631600 -389.14824 -389.14824 -0.084705251 -0.076007555 -0.047683021 -0.13042518 -389.14824 0 1631700 -389.14824 -389.14824 -0.13911882 0.034177951 -0.1661578 -0.28537661 -389.14824 0 1631800 -389.14824 -389.14824 -0.083657757 0.0075795172 -0.17131811 -0.087234677 -389.14824 0 1631900 -389.14824 -389.14824 6.1147579e-06 0.00024077475 1.9764394e-05 -0.00024219487 -389.14824 0 1632000 -389.14824 -389.14824 -3.3431389e-08 -4.086363e-06 3.1110165e-06 8.7505234e-07 -389.14824 0 1632057 -389.14824 -389.14824 -3.4936839e-08 -3.4471859e-08 -3.9943458e-08 -3.03952e-08 -389.14824 0 Loop time of 0.772804 on 1 procs for 596 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147876562 -389.148244275 -389.148244275 Force two-norm initial, final = 0.0966735 7.90707e-11 Force max component initial, final = 0.0455891 4.74568e-11 Final line search alpha, max atom move = 1 4.74568e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66046 | 0.66046 | 0.66046 | 0.0 | 85.46 Neigh | 0.0035949 | 0.0035949 | 0.0035949 | 0.0 | 0.47 Comm | 0.013016 | 0.013016 | 0.013016 | 0.0 | 1.68 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.08 Other | | 0.09505 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 1632057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632057 -389.19054 -389.19054 -37.182578 10.956886 -37.857733 -84.646889 -389.19054 0 1632100 -389.19107 -389.19107 0.84332316 5.9889223 -5.3453136 1.8863608 -389.19107 0 1632200 -389.19107 -389.19107 0.036419383 0.022069819 0.042190071 0.044998259 -389.19107 0 1632300 -389.19107 -389.19107 0.0083124349 0.020826148 0.0050844406 -0.0009732842 -389.19107 0 1632400 -389.19107 -389.19107 0.0048668177 0.0061876697 0.0020654664 0.0063473168 -389.19107 0 1632500 -389.19107 -389.19107 -0.00023939502 -0.00016215296 -0.00032920185 -0.00022683023 -389.19107 0 1632600 -389.19107 -389.19107 -1.34095e-07 -8.9346623e-07 6.570621e-07 -1.6588089e-07 -389.19107 0 1632700 -389.19107 -389.19107 9.1575028e-09 1.5044014e-08 -3.1549468e-09 1.5583441e-08 -389.19107 0 1632739 -389.19107 -389.19107 1.3322164e-08 1.715328e-08 3.9046288e-09 1.8908584e-08 -389.19107 0 Loop time of 0.891555 on 1 procs for 682 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190541847 -389.191073612 -389.191073612 Force two-norm initial, final = 0.140982 3.10506e-11 Force max component initial, final = 0.100568 2.2465e-11 Final line search alpha, max atom move = 1 2.2465e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77323 | 0.77323 | 0.77323 | 0.0 | 86.73 Neigh | 0.026545 | 0.026545 | 0.026545 | 0.0 | 2.98 Comm | 0.031096 | 0.031096 | 0.031096 | 0.0 | 3.49 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.07 Other | | 0.05993 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1632739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632739 -389.23807 -389.23807 -72.185523 3.2924269 -35.075359 -184.77364 -389.23807 0 1632800 -389.23892 -389.23892 -5.672602 -12.256923 -8.8221149 4.0612315 -389.23892 0 1632900 -389.23895 -389.23895 -6.9077681 -0.61466484 -4.7657582 -15.342881 -389.23895 0 1633000 -389.23897 -389.23897 0.86618637 1.2152101 0.23366724 1.1496818 -389.23897 0 1633100 -389.23897 -389.23897 -0.1943383 -0.1554569 -0.16776411 -0.2597939 -389.23897 0 1633200 -389.23897 -389.23897 -0.052054519 -0.036725876 -0.080335712 -0.039101969 -389.23897 0 1633300 -389.23897 -389.23897 -0.00052213525 -0.00045615877 -0.00058559151 -0.00052465548 -389.23897 0 1633400 -389.23897 -389.23897 -1.2184651e-05 -1.8486185e-05 -9.7304736e-06 -8.3372942e-06 -389.23897 0 1633500 -389.23897 -389.23897 -4.8569437e-07 -4.566038e-07 -4.6907825e-07 -5.3140106e-07 -389.23897 0 1633513 -389.23897 -389.23897 3.0276824e-08 -5.1426225e-07 5.0034853e-07 1.0474419e-07 -389.23897 0 Loop time of 1.06993 on 1 procs for 774 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238067808 -389.238967541 -389.238967541 Force two-norm initial, final = 0.245456 8.67105e-10 Force max component initial, final = 0.219511 6.10831e-10 Final line search alpha, max atom move = 1 6.10831e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82321 | 0.82321 | 0.82321 | 0.0 | 76.94 Neigh | 0.067975 | 0.067975 | 0.067975 | 0.0 | 6.35 Comm | 0.083528 | 0.083528 | 0.083528 | 0.0 | 7.81 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.07 Other | | 0.09434 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633513 -389.28514 -389.28514 -113.59456 -29.800011 -36.762311 -274.22137 -389.28514 0 1633600 -389.28645 -389.28645 7.3666296 4.0440207 -20.028555 38.084423 -389.28645 0 1633700 -389.28646 -389.28646 0.68303765 0.9603211 0.65702228 0.43176956 -389.28646 0 1633800 -389.28646 -389.28646 0.077237681 -0.1866967 0.078819116 0.33959063 -389.28646 0 1633900 -389.28646 -389.28646 0.0074833551 0.0051955013 0.022373756 -0.0051191923 -389.28646 0 1634000 -389.28646 -389.28646 7.2871848e-05 5.8538818e-05 7.5776166e-05 8.430056e-05 -389.28646 0 1634031 -389.28646 -389.28646 -6.9984266e-05 -7.5798651e-05 -6.2486576e-05 -7.1667572e-05 -389.28646 0 Loop time of 0.690963 on 1 procs for 518 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285139589 -389.286455769 -389.286455769 Force two-norm initial, final = 0.349397 1.45201e-07 Force max component initial, final = 0.32573 9.00133e-08 Final line search alpha, max atom move = 1 9.00133e-08 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52373 | 0.52373 | 0.52373 | 0.0 | 75.80 Neigh | 0.074366 | 0.074366 | 0.074366 | 0.0 | 10.76 Comm | 0.012323 | 0.012323 | 0.012323 | 0.0 | 1.78 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.06 Other | | 0.08001 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634031 -389.32535 -389.32535 -142.7163 -80.356771 -22.802312 -324.9898 -389.32535 0 1634100 -389.32688 -389.32688 4.4901991 5.5244109 3.6333268 4.3128598 -389.32688 0 1634200 -389.3269 -389.3269 1.7944881 1.4115948 1.429727 2.5421424 -389.3269 0 1634300 -389.3269 -389.3269 1.9668808 2.1436257 1.6472159 2.1098008 -389.3269 0 1634400 -389.3269 -389.3269 0.59477793 -0.22461907 0.15639662 1.8525562 -389.3269 0 1634500 -389.3269 -389.3269 0.026761248 -0.034662295 0.061340333 0.053605705 -389.3269 0 1634600 -389.3269 -389.3269 0.00097268315 0.0026067702 0.0012563963 -0.00094511704 -389.3269 0 1634700 -389.3269 -389.3269 0.00023196346 -0.00017311734 0.00098168019 -0.00011267248 -389.3269 0 1634800 -389.3269 -389.3269 -3.0398661e-07 -2.3537184e-07 -3.6976075e-07 -3.0682725e-07 -389.3269 0 1634804 -389.3269 -389.3269 1.9736026e-06 -9.6437589e-06 -1.6833321e-05 3.2397888e-05 -389.3269 0 Loop time of 1.04534 on 1 procs for 773 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325348685 -389.326901404 -389.326901404 Force two-norm initial, final = 0.414465 4.50492e-08 Force max component initial, final = 0.385959 3.84813e-08 Final line search alpha, max atom move = 1 3.84813e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91439 | 0.91439 | 0.91439 | 0.0 | 87.47 Neigh | 0.042954 | 0.042954 | 0.042954 | 0.0 | 4.11 Comm | 0.017352 | 0.017352 | 0.017352 | 0.0 | 1.66 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.06 Other | | 0.06983 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634804 -389.35269 -389.35269 -157.69681 -104.83437 -12.795045 -355.46102 -389.35269 0 1634900 -389.35436 -389.35436 -0.56451533 -4.1570567 -0.77307534 3.236586 -389.35436 0 1635000 -389.35436 -389.35436 0.13004648 0.10403877 0.13174965 0.15435102 -389.35436 0 1635100 -389.35436 -389.35436 -0.14796022 -0.20669932 -0.1000391 -0.13714225 -389.35436 0 1635200 -389.35436 -389.35436 -5.0373179e-05 -0.00025021359 0.00061316799 -0.00051407393 -389.35436 0 1635300 -389.35436 -389.35436 1.086152e-08 -1.8507132e-07 1.216557e-07 9.6000173e-08 -389.35436 0 1635400 -389.35436 -389.35436 6.1542191e-08 6.8268382e-08 3.7723879e-08 7.8634311e-08 -389.35436 0 1635451 -389.35436 -389.35436 4.1553967e-09 4.7873985e-09 1.1787254e-09 6.5000661e-09 -389.35436 0 Loop time of 0.837075 on 1 procs for 647 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35269069 -389.354363179 -389.354363179 Force two-norm initial, final = 0.451808 9.84957e-12 Force max component initial, final = 0.422042 7.71899e-12 Final line search alpha, max atom move = 1 7.71899e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68814 | 0.68814 | 0.68814 | 0.0 | 82.21 Neigh | 0.053551 | 0.053551 | 0.053551 | 0.0 | 6.40 Comm | 0.026646 | 0.026646 | 0.026646 | 0.0 | 3.18 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.07 Other | | 0.06803 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 48 Dangerous builds = 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 : 1635451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635451 -389.36348 -389.36348 -124.12271 -96.706226 0.35722936 -276.01912 -389.36348 0 1635500 -389.36419 -389.36419 -9.7895545 -15.607298 4.474758 -18.236124 -389.36419 0 1635600 -389.36422 -389.36422 -6.3483524 -2.0878475 -8.6385309 -8.318679 -389.36422 0 1635700 -389.36423 -389.36423 -3.9050238 -6.5353886 -0.35288528 -4.8267975 -389.36423 0 1635800 -389.36424 -389.36424 -3.1576876 -0.87035819 -5.8343841 -2.7683206 -389.36424 0 1635900 -389.36426 -389.36426 0.77754041 0.67597268 0.87669738 0.77995119 -389.36426 0 1636000 -389.36426 -389.36426 0.023389706 0.044351487 0.036917104 -0.011099473 -389.36426 0 1636100 -389.36426 -389.36426 9.1149011e-05 0.00013154383 3.9107305e-05 0.0001027959 -389.36426 0 1636200 -389.36426 -389.36426 -1.8495229e-07 -1.6764977e-07 -2.3844061e-07 -1.487665e-07 -389.36426 0 1636300 -389.36426 -389.36426 -5.6403903e-08 -5.8621486e-08 -4.9265108e-08 -6.1325115e-08 -389.36426 0 1636387 -389.36426 -389.36426 -2.3172252e-09 -4.473897e-09 -2.5988075e-10 -2.2178978e-09 -389.36426 0 Loop time of 1.33563 on 1 procs for 936 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363475296 -389.364255839 -389.364255839 Force two-norm initial, final = 0.352906 8.5769e-12 Force max component initial, final = 0.327618 5.30888e-12 Final line search alpha, max atom move = 1 5.30888e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 80.09 Neigh | 0.10874 | 0.10874 | 0.10874 | 0.0 | 8.14 Comm | 0.039513 | 0.039513 | 0.039513 | 0.0 | 2.96 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.07 Other | | 0.1166 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636387 -389.34784 -389.34784 15.275865 -35.044046 33.114859 47.756782 -389.34784 0 1636400 -389.34809 -389.34809 -30.278461 -41.219039 -26.993919 -22.622424 -389.34809 0 1636500 -389.34809 -389.34809 0.08775242 0.39909973 0.071317704 -0.20716017 -389.34809 0 1636600 -389.34809 -389.34809 0.080266596 0.062665741 0.2101534 -0.032019353 -389.34809 0 1636700 -389.34809 -389.34809 0.10446154 0.46114084 -0.1486933 0.00093707329 -389.34809 0 1636800 -389.34809 -389.34809 -0.0024127956 0.015619626 -0.0063368791 -0.016521134 -389.34809 0 1636900 -389.34809 -389.34809 0.0001533183 0.00013092175 0.00016581054 0.00016322261 -389.34809 0 1637000 -389.34809 -389.34809 -1.8076072e-06 -1.9838588e-06 -1.6151026e-06 -1.8238602e-06 -389.34809 0 1637023 -389.34809 -389.34809 2.3311881e-07 2.8819548e-07 2.6184367e-07 1.4931729e-07 -389.34809 0 Loop time of 0.827737 on 1 procs for 636 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347843308 -389.348094662 -389.348094662 Force two-norm initial, final = 0.100949 1.11523e-09 Force max component initial, final = 0.0566715 3.42038e-10 Final line search alpha, max atom move = 1 3.42038e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68686 | 0.68686 | 0.68686 | 0.0 | 82.98 Neigh | 0.021992 | 0.021992 | 0.021992 | 0.0 | 2.66 Comm | 0.057126 | 0.057126 | 0.057126 | 0.0 | 6.90 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.07 Other | | 0.06106 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637023 -389.30042 -389.30042 131.09077 20.162181 62.449975 310.66015 -389.30042 0 1637100 -389.30241 -389.30241 32.949406 38.043621 50.690825 10.113772 -389.30241 0 1637200 -389.30243 -389.30243 0.71304625 1.8038992 -0.38463357 0.71987311 -389.30243 0 1637300 -389.30243 -389.30243 0.61983022 0.52564066 1.3846507 -0.050800665 -389.30243 0 1637400 -389.30243 -389.30243 0.031034317 0.038247717 0.024967238 0.029887997 -389.30243 0 1637500 -389.30243 -389.30243 0.0042990241 0.0038808876 0.0049901508 0.004026034 -389.30243 0 1637600 -389.30243 -389.30243 4.6397428e-05 0.00015088703 -3.4168903e-05 2.2474156e-05 -389.30243 0 1637656 -389.30243 -389.30243 8.9280285e-05 7.2583334e-05 0.00010877286 8.6484658e-05 -389.30243 0 Loop time of 0.832344 on 1 procs for 633 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300415063 -389.302431883 -389.302431883 Force two-norm initial, final = 0.410103 1.8792e-07 Force max component initial, final = 0.368662 1.29095e-07 Final line search alpha, max atom move = 1 1.29095e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70513 | 0.70513 | 0.70513 | 0.0 | 84.72 Neigh | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 1.18 Comm | 0.025845 | 0.025845 | 0.025845 | 0.0 | 3.11 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.08 Other | | 0.09082 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14658 ave 14658 max 14658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14658 Ave neighs/atom = 126.362 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637656 -389.22546 -389.22546 210.746 92.494588 77.852347 461.89106 -389.22546 0 1637700 -389.22919 -389.22919 4.1123206 -6.93223 17.017874 2.2513181 -389.22919 0 1637800 -389.22936 -389.22936 -1.4198246 0.21669945 0.60494539 -5.0811186 -389.22936 0 1637900 -389.22936 -389.22936 -3.6399726 -5.5895183 -1.0809555 -4.249444 -389.22936 0 1638000 -389.22936 -389.22936 -0.52004452 -1.7304127 -0.41779528 0.58807444 -389.22936 0 1638100 -389.22936 -389.22936 -0.084453063 -0.11367017 -0.026647654 -0.11304136 -389.22936 0 1638138 -389.22936 -389.22936 -0.0010301126 0.0058803837 -0.0049801637 -0.0039905578 -389.22936 0 Loop time of 0.686825 on 1 procs for 482 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.225456696 -389.229363516 -389.229363516 Force two-norm initial, final = 0.611851 1.10659e-05 Force max component initial, final = 0.548238 6.98317e-06 Final line search alpha, max atom move = 1 6.98317e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52972 | 0.52972 | 0.52972 | 0.0 | 77.13 Neigh | 0.086068 | 0.086068 | 0.086068 | 0.0 | 12.53 Comm | 0.01187 | 0.01187 | 0.01187 | 0.0 | 1.73 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.07 Other | | 0.05862 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638138 -389.12971 -389.12971 308.74492 187.05767 94.392309 644.78478 -389.12971 0 1638200 -389.13595 -389.13595 11.748573 16.115417 11.636843 7.493458 -389.13595 0 1638300 -389.13604 -389.13604 -3.0301636 -5.6765978 -1.5562222 -1.8576708 -389.13604 0 1638400 -389.13605 -389.13605 -0.84960514 -2.0884116 0.28683153 -0.74723531 -389.13605 0 1638500 -389.13605 -389.13605 -1.9367029 -1.9494242 -1.9156712 -1.9450133 -389.13605 0 1638600 -389.13605 -389.13605 -0.062668118 -0.13526154 0.088936503 -0.14167931 -389.13605 0 1638700 -389.13605 -389.13605 0.0069151516 -0.024503595 0.016300028 0.028949023 -389.13605 0 1638800 -389.13605 -389.13605 -0.0038846586 -0.0041542184 -0.0034810717 -0.0040186858 -389.13605 0 1638900 -389.13605 -389.13605 -8.4160575e-05 -8.5226699e-05 -8.4607551e-05 -8.2647476e-05 -389.13605 0 1639000 -389.13605 -389.13605 -1.715864e-09 -1.6108708e-08 1.5086721e-09 9.4524442e-09 -389.13605 0 1639100 -389.13605 -389.13605 3.6814286e-09 2.8927285e-09 -6.5648943e-10 8.8080468e-09 -389.13605 0 1639171 -389.13605 -389.13605 2.3661891e-10 7.017778e-10 1.7483875e-10 -1.6675983e-10 -389.13605 0 Loop time of 1.38835 on 1 procs for 1033 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129705153 -389.136047515 -389.136047515 Force two-norm initial, final = 0.855015 1.40631e-12 Force max component initial, final = 0.765556 8.33734e-13 Final line search alpha, max atom move = 1 8.33734e-13 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 85.69 Neigh | 0.061015 | 0.061015 | 0.061015 | 0.0 | 4.39 Comm | 0.048444 | 0.048444 | 0.048444 | 0.0 | 3.49 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.07 Other | | 0.08806 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639171 -389.0231 -389.0231 349.92821 210.50278 99.645791 739.63607 -389.0231 0 1639200 -389.0303 -389.0303 4.7987257 -0.47410794 10.130664 4.7396205 -389.0303 0 1639300 -389.03091 -389.03091 5.226865 6.049314 3.2757291 6.3555519 -389.03091 0 1639400 -389.03091 -389.03091 1.4764773 3.5089651 1.3266443 -0.40617739 -389.03091 0 1639500 -389.03092 -389.03092 1.6562142 1.0750639 1.2641921 2.6293865 -389.03092 0 1639600 -389.03092 -389.03092 0.067752688 0.058973101 0.064297724 0.07998724 -389.03092 0 1639700 -389.03092 -389.03092 0.080821971 0.11273804 0.073666784 0.056061086 -389.03092 0 1639800 -389.03092 -389.03092 0.010710556 0.0072901749 0.010515448 0.014326044 -389.03092 0 1639900 -389.03092 -389.03092 -0.0014434447 -0.001379575 -0.0020477107 -0.00090304853 -389.03092 0 1640000 -389.03092 -389.03092 1.6891073e-06 7.9468501e-06 -2.393612e-05 2.1056592e-05 -389.03092 0 1640100 -389.03092 -389.03092 7.472151e-08 3.5099198e-08 1.1612869e-07 7.2936645e-08 -389.03092 0 1640145 -389.03092 -389.03092 -3.2508922e-09 -6.8128379e-10 -5.8380698e-09 -3.2333229e-09 -389.03092 0 Loop time of 1.384 on 1 procs for 974 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023100139 -389.03091884 -389.03091884 Force two-norm initial, final = 0.972929 1.0397e-11 Force max component initial, final = 0.878572 6.93813e-12 Final line search alpha, max atom move = 1 6.93813e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 81.28 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 8.44 Comm | 0.023897 | 0.023897 | 0.023897 | 0.0 | 1.73 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.07 Other | | 0.1171 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14626 ave 14626 max 14626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14626 Ave neighs/atom = 126.086 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640145 -388.91387 -388.91387 397.7425 256.44433 134.54878 802.23441 -388.91387 0 1640200 -388.92271 -388.92271 -3.3562971 -15.69883 9.0369225 -3.4069836 -388.92271 0 1640300 -388.9229 -388.9229 -5.1389126 -6.3106643 -1.0699842 -8.0360893 -388.9229 0 1640400 -388.92292 -388.92292 -3.487895 -3.0642992 -7.4769776 0.07759177 -388.92292 0 1640500 -388.92292 -388.92292 -0.4437991 -0.79641354 -0.4900015 -0.044982276 -388.92292 0 1640600 -388.92292 -388.92292 0.31376726 0.83007221 0.27763967 -0.1664101 -388.92292 0 1640700 -388.92292 -388.92292 0.071419219 0.082278702 0.16048397 -0.028505016 -388.92292 0 1640800 -388.92292 -388.92292 0.061566007 0.0078002236 0.078384828 0.098512968 -388.92292 0 1640900 -388.92292 -388.92292 -4.8537222e-05 -0.0011513026 0.0005520714 0.00045361951 -388.92292 0 1640931 -388.92292 -388.92292 9.9660868e-05 -1.587731e-07 0.00030270009 -3.5587135e-06 -388.92292 0 Loop time of 1.1085 on 1 procs for 786 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 = -388.913871303 -388.922923403 -388.922923403 Force two-norm initial, final = 1.06421 3.96816e-07 Force max component initial, final = 0.953446 3.59977e-07 Final line search alpha, max atom move = 1 3.59977e-07 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91175 | 0.91175 | 0.91175 | 0.0 | 82.25 Neigh | 0.049577 | 0.049577 | 0.049577 | 0.0 | 4.47 Comm | 0.04785 | 0.04785 | 0.04785 | 0.0 | 4.32 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.07 Other | | 0.0984 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640931 -388.81157 -388.81157 415.96775 284.04942 142.13117 821.72264 -388.81157 0 1641000 -388.82126 -388.82126 13.225049 19.553865 8.048951 12.072332 -388.82126 0 1641100 -388.8214 -388.8214 0.040846537 0.11555449 0.30818518 -0.30120006 -388.8214 0 1641200 -388.8214 -388.8214 0.12646966 -0.42000445 0.19284732 0.60656611 -388.8214 0 1641300 -388.8214 -388.8214 0.01061396 -0.027768045 0.032851272 0.026758653 -388.8214 0 1641400 -388.8214 -388.8214 4.3015873e-07 -1.9264305e-05 -1.8332932e-05 3.8887713e-05 -388.8214 0 1641432 -388.8214 -388.8214 2.2244182e-08 -5.8636054e-08 -7.0229122e-08 1.9559772e-07 -388.8214 0 Loop time of 0.694849 on 1 procs for 501 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 = -388.811572322 -388.821402024 -388.821402024 Force two-norm initial, final = 1.09485 5.66785e-10 Force max component initial, final = 0.977259 2.32623e-10 Final line search alpha, max atom move = 1 2.32623e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56067 | 0.56067 | 0.56067 | 0.0 | 80.69 Neigh | 0.025151 | 0.025151 | 0.025151 | 0.0 | 3.62 Comm | 0.036805 | 0.036805 | 0.036805 | 0.0 | 5.30 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.06 Other | | 0.07168 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641432 -388.72362 -388.72362 408.11845 304.92226 129.65247 789.78063 -388.72362 0 1641500 -388.73308 -388.73308 1.8912276 0.39972584 0.09780115 5.1761559 -388.73308 0 1641600 -388.73329 -388.73329 -2.0395246 -1.317117 -2.1155939 -2.6858629 -388.73329 0 1641700 -388.7333 -388.7333 -0.76806905 -1.5427905 -0.91058739 0.14917071 -388.7333 0 1641800 -388.7333 -388.7333 -1.1973159 -1.8417015 -1.6071159 -0.14313032 -388.7333 0 1641900 -388.7333 -388.7333 -0.26647342 0.086850902 -0.65117036 -0.23510079 -388.7333 0 1642000 -388.7333 -388.7333 -0.21298231 -0.05540268 -0.13521736 -0.4483269 -388.7333 0 1642100 -388.7333 -388.7333 -0.12660195 -0.33105419 0.0036332557 -0.052384923 -388.7333 0 1642200 -388.7333 -388.7333 0.00031896487 0.0045328189 -0.0034889257 -8.6998633e-05 -388.7333 0 1642300 -388.7333 -388.7333 0.00019858013 0.0021107317 -0.0027867843 0.001271793 -388.7333 0 1642400 -388.7333 -388.7333 2.4947492e-05 4.2761224e-05 -2.5751581e-06 3.4656409e-05 -388.7333 0 1642500 -388.7333 -388.7333 -1.4363399e-08 -2.7716767e-07 -2.3534872e-07 4.6942619e-07 -388.7333 0 1642551 -388.7333 -388.7333 9.9783902e-09 4.3050108e-09 7.3870155e-09 1.8243144e-08 -388.7333 0 Loop time of 1.53973 on 1 procs for 1119 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 = -388.723623735 -388.733299289 -388.733299289 Force two-norm initial, final = 1.06098 4.84203e-11 Force max component initial, final = 0.939998 2.17128e-11 Final line search alpha, max atom move = 1 2.17128e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2268 | 1.2268 | 1.2268 | 0.0 | 79.67 Neigh | 0.051783 | 0.051783 | 0.051783 | 0.0 | 3.36 Comm | 0.074523 | 0.074523 | 0.074523 | 0.0 | 4.84 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.07 Other | | 0.1854 | | | 12.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642551 -388.65257 -388.65257 354.67421 293.74601 92.673026 677.60361 -388.65257 0 1642600 -388.66028 -388.66028 4.4634059 8.8271785 4.7075816 -0.14454225 -388.66028 0 1642700 -388.6607 -388.6607 -0.21861419 -0.7335257 -3.702511 3.7801941 -388.6607 0 1642800 -388.66071 -388.66071 0.14802809 0.16014498 0.26864592 0.015293384 -388.66071 0 1642900 -388.66071 -388.66071 0.22645097 0.2544495 0.29340677 0.13149665 -388.66071 0 1643000 -388.66071 -388.66071 0.11441393 0.13297163 0.099896358 0.11037381 -388.66071 0 1643034 -388.66071 -388.66071 0.013056169 0.020724609 -0.038776197 0.057220097 -388.66071 0 Loop time of 0.669412 on 1 procs for 483 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 = -388.652572621 -388.660706199 -388.660706199 Force two-norm initial, final = 0.921858 8.74075e-05 Force max component initial, final = 0.807144 6.81559e-05 Final line search alpha, max atom move = 1 6.81559e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53405 | 0.53405 | 0.53405 | 0.0 | 79.78 Neigh | 0.041802 | 0.041802 | 0.041802 | 0.0 | 6.24 Comm | 0.027657 | 0.027657 | 0.027657 | 0.0 | 4.13 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.07 Other | | 0.06537 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643034 -388.59788 -388.59788 334.1395 321.71639 79.280432 601.42167 -388.59788 0 1643100 -388.60618 -388.60618 -0.26308413 -14.561334 8.895343 4.8767381 -388.60618 0 1643200 -388.60644 -388.60644 -2.46782 -2.9617784 0.0014622797 -4.443144 -388.60644 0 1643300 -388.60645 -388.60645 -5.2332391 -5.1621362 -7.9641127 -2.5734685 -388.60645 0 1643400 -388.60646 -388.60646 1.372285 1.4442455 1.1155571 1.5570524 -388.60646 0 1643500 -388.60646 -388.60646 -0.025752505 -0.057659289 -0.09409181 0.074493586 -388.60646 0 1643600 -388.60646 -388.60646 -0.0019219881 -0.00044485906 -0.0025533593 -0.0027677459 -388.60646 0 1643700 -388.60646 -388.60646 0.00033214141 0.00032078873 0.00036334547 0.00031229002 -388.60646 0 1643800 -388.60646 -388.60646 8.8575781e-08 1.2488256e-07 7.5921777e-08 6.4923002e-08 -388.60646 0 1643894 -388.60646 -388.60646 -2.790405e-08 -3.0015905e-08 -2.594621e-08 -2.7750034e-08 -388.60646 0 Loop time of 1.15836 on 1 procs for 860 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 = -388.597881346 -388.606462432 -388.606462432 Force two-norm initial, final = 0.84717 5.7933e-11 Force max component initial, final = 0.716952 3.5812e-11 Final line search alpha, max atom move = 1 3.5812e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80852 | 0.80852 | 0.80852 | 0.0 | 69.80 Neigh | 0.10008 | 0.10008 | 0.10008 | 0.0 | 8.64 Comm | 0.051837 | 0.051837 | 0.051837 | 0.0 | 4.48 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.07 Other | | 0.197 | | | 17.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14542 Ave neighs/atom = 125.362 Neighbor list builds = 105 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643894 -388.5675 -388.5675 296.58791 351.88284 53.818844 484.06203 -388.5675 0 1643900 -388.57116 -388.57116 -88.374748 -101.25952 -66.1324 -97.73232 -388.57116 0 1644000 -388.57835 -388.57835 0.2652699 -5.4987925 9.2686033 -2.9740011 -388.57835 0 1644100 -388.57854 -388.57854 5.9116957 5.9393361 8.9415102 2.8542408 -388.57854 0 1644200 -388.57856 -388.57856 0.30188558 0.40757908 0.22098315 0.2770945 -388.57856 0 1644300 -388.57856 -388.57856 0.30085707 0.60945818 0.1157526 0.17736043 -388.57856 0 1644400 -388.57856 -388.57856 0.34137974 0.19030502 0.62768738 0.20614683 -388.57856 0 1644500 -388.57856 -388.57856 0.031591113 0.016008267 0.052431431 0.026333642 -388.57856 0 1644600 -388.57856 -388.57856 0.036950935 0.10550309 0.046165046 -0.040815328 -388.57856 0 1644700 -388.57856 -388.57856 0.003119263 0.0029637895 0.0032344318 0.0031595676 -388.57856 0 1644800 -388.57856 -388.57856 2.5873877e-05 0.00011487494 -5.3321235e-05 1.6067923e-05 -388.57856 0 1644880 -388.57856 -388.57856 5.6311942e-07 6.924453e-07 4.6162399e-07 5.3528898e-07 -388.57856 0 Loop time of 1.43278 on 1 procs for 986 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 = -388.567501798 -388.57855974 -388.57855974 Force two-norm initial, final = 0.736898 1.38726e-09 Force max component initial, final = 0.577606 8.27484e-10 Final line search alpha, max atom move = 1 8.27484e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1746 | 1.1746 | 1.1746 | 0.0 | 81.98 Neigh | 0.10343 | 0.10343 | 0.10343 | 0.0 | 7.22 Comm | 0.053893 | 0.053893 | 0.053893 | 0.0 | 3.76 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.07 Other | | 0.09972 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14522 ave 14522 max 14522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14522 Ave neighs/atom = 125.19 Neighbor list builds = 180 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644880 -388.56661 -388.56661 240.89277 298.61098 46.074899 377.99243 -388.56661 0 1644900 -388.57038 -388.57038 -16.581924 -9.4470226 -17.673011 -22.625737 -388.57038 0 1645000 -388.5727 -388.5727 6.4466282 -1.6662712 8.5076789 12.498477 -388.5727 0 1645100 -388.57272 -388.57272 -1.4170483 -1.8459478 -1.5953834 -0.80981371 -388.57272 0 1645200 -388.57272 -388.57272 -0.92994106 -0.92406106 -0.2974891 -1.568273 -388.57272 0 1645300 -388.57272 -388.57272 0.027609642 0.042466575 -0.12427508 0.16463744 -388.57272 0 1645400 -388.57272 -388.57272 0.016156017 0.017815751 0.014631645 0.016020654 -388.57272 0 1645500 -388.57272 -388.57272 1.8664143e-05 2.9627106e-05 1.4562044e-05 1.180328e-05 -388.57272 0 1645521 -388.57272 -388.57272 -1.3595507e-05 -2.8773198e-05 4.8476438e-05 -6.0489762e-05 -388.57272 0 Loop time of 0.896155 on 1 procs for 641 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 = -388.566609649 -388.572723697 -388.572723697 Force two-norm initial, final = 0.589965 1.03442e-07 Force max component initial, final = 0.45175 7.22847e-08 Final line search alpha, max atom move = 1 7.22847e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76067 | 0.76067 | 0.76067 | 0.0 | 84.88 Neigh | 0.042434 | 0.042434 | 0.042434 | 0.0 | 4.74 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 3.51 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.07 Other | | 0.06085 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645521 -388.57352 -388.57352 162.51155 190.89368 45.017355 251.62361 -388.57352 0 1645600 -388.5756 -388.5756 9.86718 10.358986 9.9358124 9.3067418 -388.5756 0 1645700 -388.57568 -388.57568 -0.55135828 2.91672 -0.59685386 -3.9739409 -388.57568 0 1645800 -388.57569 -388.57569 0.21602793 0.51328795 0.17119347 -0.036397631 -388.57569 0 1645900 -388.57569 -388.57569 0.069377819 0.093710309 0.052388961 0.062034186 -388.57569 0 1646000 -388.57569 -388.57569 7.0396741e-05 8.2383657e-05 5.8501763e-05 7.0304804e-05 -388.57569 0 1646100 -388.57569 -388.57569 9.5941036e-06 5.3703529e-07 1.6011899e-05 1.2233376e-05 -388.57569 0 1646200 -388.57569 -388.57569 2.1335717e-08 2.7398723e-08 3.8569966e-08 -1.9615365e-09 -388.57569 0 1646300 -388.57569 -388.57569 3.223514e-09 4.5288222e-09 2.9583693e-10 4.8458828e-09 -388.57569 0 1646344 -388.57569 -388.57569 1.0730888e-09 2.1746112e-09 1.4439262e-09 -3.992709e-10 -388.57569 0 Loop time of 1.14542 on 1 procs for 823 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 = -388.573517799 -388.575685673 -388.575685673 Force two-norm initial, final = 0.388215 3.56944e-12 Force max component initial, final = 0.301069 2.60348e-12 Final line search alpha, max atom move = 1 2.60348e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90121 | 0.90121 | 0.90121 | 0.0 | 78.68 Neigh | 0.07424 | 0.07424 | 0.07424 | 0.0 | 6.48 Comm | 0.019926 | 0.019926 | 0.019926 | 0.0 | 1.74 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.07 Other | | 0.1491 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646344 -388.57782 -388.57782 44.918737 47.062981 14.901169 72.79206 -388.57782 0 1646400 -388.57796 -388.57796 -2.3544765 -6.9665048 -2.1631858 2.066261 -388.57796 0 1646500 -388.57798 -388.57798 -0.049123785 1.5714452 -0.11440158 -1.604415 -388.57798 0 1646600 -388.57798 -388.57798 0.75324423 3.2573613 -0.66066538 -0.33696327 -388.57798 0 1646700 -388.57799 -388.57799 2.229967 3.6874271 2.4327732 0.56970072 -388.57799 0 1646800 -388.57799 -388.57799 -0.018024596 -0.018267533 -0.017262493 -0.018543761 -388.57799 0 1646900 -388.57799 -388.57799 -0.00018473858 -0.00024871082 -0.00016719823 -0.0001383067 -388.57799 0 1647000 -388.57799 -388.57799 -3.7194398e-06 -2.4942233e-06 -5.6556612e-06 -3.008435e-06 -388.57799 0 1647100 -388.57799 -388.57799 8.65765e-08 4.9129227e-07 -3.0473854e-07 7.3175769e-08 -388.57799 0 1647200 -388.57799 -388.57799 7.0481221e-09 9.0564968e-09 -5.5196354e-10 1.2639833e-08 -388.57799 0 1647231 -388.57799 -388.57799 6.7272549e-10 5.1748248e-10 2.0877064e-09 -5.8701244e-10 -388.57799 0 Loop time of 1.17157 on 1 procs for 887 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 = -388.577819134 -388.57798569 -388.57798569 Force two-norm initial, final = 0.107095 6.55529e-12 Force max component initial, final = 0.0871567 2.50022e-12 Final line search alpha, max atom move = 1 2.50022e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 87.13 Neigh | 0.020884 | 0.020884 | 0.020884 | 0.0 | 1.78 Comm | 0.031942 | 0.031942 | 0.031942 | 0.0 | 2.73 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.08 Other | | 0.09686 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647231 -388.57694 -388.57694 -52.689612 -44.607622 -20.197503 -93.263712 -388.57694 0 1647300 -388.57715 -388.57715 2.7887472 2.0345894 2.1308602 4.200792 -388.57715 0 1647400 -388.57715 -388.57715 1.5776353 0.63079682 0.95655529 3.1455538 -388.57715 0 1647500 -388.57716 -388.57716 1.7421672 0.35729561 3.2179565 1.6512496 -388.57716 0 1647600 -388.57716 -388.57716 -16.523591 -12.363624 -21.990597 -15.216552 -388.57716 0 1647700 -388.57717 -388.57717 0.81829109 0.38207582 1.4844676 0.58832982 -388.57717 0 1647800 -388.57717 -388.57717 0.059981709 0.097860368 0.018021856 0.064062902 -388.57717 0 1647900 -388.57717 -388.57717 0.21478452 0.30511833 0.1080602 0.23117502 -388.57717 0 1648000 -388.57717 -388.57717 -0.0022685791 0.0035611994 0.012511354 -0.022878291 -388.57717 0 1648100 -388.57717 -388.57717 -0.010945685 -0.010793402 -0.0081570858 -0.013886566 -388.57717 0 1648200 -388.57717 -388.57717 -0.0051087787 -0.0046960509 -0.0042697067 -0.0063605785 -388.57717 0 1648300 -388.57717 -388.57717 0.00010061728 -0.00039936821 -0.0012299812 0.0019312013 -388.57717 0 1648400 -388.57717 -388.57717 2.4258374e-07 9.9845116e-06 -7.8017747e-06 -1.4549857e-06 -388.57717 0 1648500 -388.57717 -388.57717 2.6045135e-08 3.3626591e-08 1.7532248e-08 2.6976567e-08 -388.57717 0 1648593 -388.57717 -388.57717 1.7885858e-08 1.9490052e-08 1.3556863e-08 2.061066e-08 -388.57717 0 Loop time of 1.79677 on 1 procs for 1362 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 = -388.576940436 -388.577165571 -388.577165571 Force two-norm initial, final = 0.128377 3.77119e-11 Force max component initial, final = 0.111689 2.46827e-11 Final line search alpha, max atom move = 1 2.46827e-11 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4749 | 1.4749 | 1.4749 | 0.0 | 82.09 Neigh | 0.022962 | 0.022962 | 0.022962 | 0.0 | 1.28 Comm | 0.057479 | 0.057479 | 0.057479 | 0.0 | 3.20 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.07 Other | | 0.2398 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1648593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648593 -388.57354 -388.57354 -168.049 -178.09945 -51.792446 -274.2551 -388.57354 0 1648600 -388.57439 -388.57439 6.7843292 22.406078 -5.2310092 3.1779186 -388.57439 0 1648700 -388.57565 -388.57565 -8.7437074 -9.4789315 -4.3229013 -12.42929 -388.57565 0 1648800 -388.57567 -388.57567 -0.74773182 -0.90986344 -0.62330807 -0.71002396 -388.57567 0 1648900 -388.57568 -388.57568 -0.32522036 -0.67017909 -0.53149182 0.22600982 -388.57568 0 1649000 -388.57568 -388.57568 0.0008964059 0.0044553895 -0.024304132 0.02253796 -388.57568 0 1649100 -388.57568 -388.57568 0.00010775545 0.0021548328 0.0030619708 -0.0048935372 -388.57568 0 1649200 -388.57568 -388.57568 -2.961515e-05 -4.2271183e-05 -6.1645919e-05 1.5071651e-05 -388.57568 0 1649208 -388.57568 -388.57568 0.00020886021 0.00013985302 0.00023976021 0.00024696741 -388.57568 0 Loop time of 0.789733 on 1 procs for 615 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57353508 -388.575675225 -388.575675225 Force two-norm initial, final = 0.402684 4.60734e-07 Force max component initial, final = 0.328372 2.95695e-07 Final line search alpha, max atom move = 1 2.95695e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64676 | 0.64676 | 0.64676 | 0.0 | 81.90 Neigh | 0.047413 | 0.047413 | 0.047413 | 0.0 | 6.00 Comm | 0.014068 | 0.014068 | 0.014068 | 0.0 | 1.78 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.07 Other | | 0.08077 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649208 -388.57683 -388.57683 -250.7805 -291.42817 -59.426786 -401.48655 -388.57683 0 1649300 -388.58321 -388.58321 -2.6578542 -0.27069733 -5.250951 -2.4519142 -388.58321 0 1649400 -388.5833 -388.5833 -1.7178436 -3.2613423 -0.92534811 -0.96684039 -388.5833 0 1649500 -388.58331 -388.58331 -3.4574879 -4.694079 -5.1646205 -0.51376403 -388.58331 0 1649600 -388.58332 -388.58332 -0.22993618 0.37190092 -0.49698176 -0.5647277 -388.58332 0 1649700 -388.58332 -388.58332 0.00019792932 -0.00013106398 0.0013769153 -0.0006520634 -388.58332 0 1649800 -388.58332 -388.58332 4.5511459e-06 1.4836468e-05 -4.4806763e-07 -7.3496204e-07 -388.58332 0 1649900 -388.58332 -388.58332 7.0686502e-08 8.0196444e-08 5.0401489e-08 8.1461574e-08 -388.58332 0 1650000 -388.58332 -388.58332 -4.3717408e-08 -9.6601038e-09 -5.719697e-08 -6.4295149e-08 -388.58332 0 1650051 -388.58332 -388.58332 -1.8611421e-08 -2.0759746e-08 -1.9871431e-08 -1.5203084e-08 -388.58332 0 Loop time of 1.09911 on 1 procs for 843 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 = -388.576832301 -388.583318873 -388.583318873 Force two-norm initial, final = 0.608051 4.62305e-11 Force max component initial, final = 0.480388 2.48109e-11 Final line search alpha, max atom move = 1 2.48109e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88702 | 0.88702 | 0.88702 | 0.0 | 80.70 Neigh | 0.076068 | 0.076068 | 0.076068 | 0.0 | 6.92 Comm | 0.019157 | 0.019157 | 0.019157 | 0.0 | 1.74 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.07 Other | | 0.116 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14515 ave 14515 max 14515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14515 Ave neighs/atom = 125.129 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650051 -388.60155 -388.60155 -296.89204 -353.92069 -63.684917 -473.0705 -388.60155 0 1650100 -388.61069 -388.61069 87.319159 218.61322 127.26457 -83.920312 -388.61069 0 1650200 -388.61199 -388.61199 11.308875 9.6788006 15.437517 8.810308 -388.61199 0 1650300 -388.61201 -388.61201 -0.67141182 -0.80756743 0.67499273 -1.8816607 -388.61201 0 1650400 -388.61202 -388.61202 0.011235282 -0.36676331 0.046990411 0.35347875 -388.61202 0 1650500 -388.61202 -388.61202 0.24284233 0.50026725 -0.066987738 0.29524749 -388.61202 0 1650600 -388.61202 -388.61202 0.057412626 0.056854435 0.023839909 0.091543535 -388.61202 0 1650700 -388.61202 -388.61202 0.03911736 0.090885902 0.0114301 0.015036077 -388.61202 0 1650800 -388.61202 -388.61202 -0.075939601 -0.07884694 -0.069988609 -0.078983255 -388.61202 0 1650890 -388.61202 -388.61202 -7.0333067e-06 -1.0904243e-05 -7.3410536e-06 -2.8546236e-06 -388.61202 0 Loop time of 1.13605 on 1 procs for 839 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 = -388.601545096 -388.612016393 -388.612016393 Force two-norm initial, final = 0.726042 4.84751e-08 Force max component initial, final = 0.565319 1.30134e-08 Final line search alpha, max atom move = 1 1.30134e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89488 | 0.89488 | 0.89488 | 0.0 | 78.77 Neigh | 0.045473 | 0.045473 | 0.045473 | 0.0 | 4.00 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 3.13 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.013012 | 0.013012 | 0.013012 | 0.0 | 1.15 Other | | 0.147 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650890 -388.65654 -388.65654 -309.54603 -322.36451 -76.718874 -529.5547 -388.65654 0 1650900 -388.66163 -388.66163 340.75997 414.44846 -44.213275 652.04473 -388.66163 0 1651000 -388.66639 -388.66639 -37.030245 0.96418441 -32.293958 -79.76096 -388.66639 0 1651100 -388.66654 -388.66654 -1.5810607 -1.6284048 -0.97440083 -2.1403765 -388.66654 0 1651200 -388.66654 -388.66654 0.12495341 0.069880067 0.085968301 0.21901185 -388.66654 0 1651300 -388.66654 -388.66654 0.012121868 -0.037491534 -0.0061693174 0.080026455 -388.66654 0 1651400 -388.66654 -388.66654 5.1416314e-05 0.00023225638 -0.00010203477 2.4027327e-05 -388.66654 0 1651500 -388.66654 -388.66654 -1.4986139e-06 -1.4069887e-06 -1.6922875e-06 -1.3965654e-06 -388.66654 0 1651512 -388.66654 -388.66654 -6.6513528e-06 -6.971812e-06 -2.4744383e-06 -1.0507808e-05 -388.66654 0 Loop time of 0.923185 on 1 procs for 622 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 = -388.656538995 -388.666542823 -388.666542823 Force two-norm initial, final = 0.76826 1.55716e-08 Force max component initial, final = 0.631926 1.25416e-08 Final line search alpha, max atom move = 1 1.25416e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.684 | 0.684 | 0.684 | 0.0 | 74.09 Neigh | 0.12895 | 0.12895 | 0.12895 | 0.0 | 13.97 Comm | 0.016716 | 0.016716 | 0.016716 | 0.0 | 1.81 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.07 Other | | 0.09276 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651512 -388.73163 -388.73163 -323.69337 -271.53724 -93.072815 -606.47006 -388.73163 0 1651600 -388.73997 -388.73997 5.0113135 10.366794 -2.0394736 6.70662 -388.73997 0 1651700 -388.74007 -388.74007 5.6499031 2.5150099 -0.34971736 14.784417 -388.74007 0 1651800 -388.74009 -388.74009 5.7185165 10.988307 7.426514 -1.259272 -388.74009 0 1651900 -388.74011 -388.74011 1.5863383 2.2721124 1.2528319 1.2340706 -388.74011 0 1652000 -388.74011 -388.74011 0.9689585 0.89232681 0.61889514 1.3956535 -388.74011 0 1652100 -388.74011 -388.74011 -0.055058379 -0.35525005 0.30200089 -0.11192598 -388.74011 0 1652200 -388.74011 -388.74011 -0.022417576 0.059935282 -0.21931975 0.092131741 -388.74011 0 1652300 -388.74011 -388.74011 -0.0027052752 -0.005138685 0.010657184 -0.013634325 -388.74011 0 1652398 -388.74011 -388.74011 -0.00021104587 0.001167914 -0.0022998684 0.00049881683 -388.74011 0 Loop time of 1.27338 on 1 procs for 886 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.731630419 -388.74011076 -388.74011076 Force two-norm initial, final = 0.829244 3.70561e-06 Force max component initial, final = 0.722965 2.7391e-06 Final line search alpha, max atom move = 1 2.7391e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97626 | 0.97626 | 0.97626 | 0.0 | 76.67 Neigh | 0.14814 | 0.14814 | 0.14814 | 0.0 | 11.63 Comm | 0.043263 | 0.043263 | 0.043263 | 0.0 | 3.40 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.07 Other | | 0.1047 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652398 -388.82021 -388.82021 -378.55004 -301.64299 -119.6257 -714.38142 -388.82021 0 1652400 -388.82064 -388.82064 -42.31618 -74.468655 -128.72843 76.248548 -388.82064 0 1652500 -388.8298 -388.8298 -0.91482336 29.900393 -32.229979 -0.41488444 -388.8298 0 1652600 -388.82997 -388.82997 2.0391514 3.2965857 1.1284327 1.6924358 -388.82997 0 1652700 -388.82998 -388.82998 1.9869191 -0.22798561 3.1969347 2.9918081 -388.82998 0 1652800 -388.82998 -388.82998 0.12243645 0.77141296 0.16389701 -0.56800063 -388.82998 0 1652900 -388.82998 -388.82998 -0.033782707 -0.031048621 -0.033339402 -0.036960099 -388.82998 0 1653000 -388.82998 -388.82998 -0.00015928218 -0.00072200985 0.00016021957 8.3943727e-05 -388.82998 0 1653100 -388.82998 -388.82998 -3.3746433e-05 -3.6124931e-05 -3.3581204e-05 -3.1533163e-05 -388.82998 0 1653200 -388.82998 -388.82998 -1.9794012e-07 -3.8078373e-07 -1.4241116e-07 -7.0625471e-08 -388.82998 0 1653250 -388.82998 -388.82998 1.046051e-08 -1.0063086e-08 1.3548362e-08 2.7896253e-08 -388.82998 0 Loop time of 1.16022 on 1 procs for 852 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 = -388.820211713 -388.829978907 -388.829978907 Force two-norm initial, final = 0.969243 4.35331e-11 Force max component initial, final = 0.850913 3.3229e-11 Final line search alpha, max atom move = 1 3.3229e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8772 | 0.8772 | 0.8772 | 0.0 | 75.61 Neigh | 0.090371 | 0.090371 | 0.090371 | 0.0 | 7.79 Comm | 0.066124 | 0.066124 | 0.066124 | 0.0 | 5.70 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.07 Other | | 0.1256 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653250 -388.92522 -388.92522 -437.61013 -312.40888 -152.0082 -848.4133 -388.92522 0 1653300 -388.9359 -388.9359 -0.82435951 1.3334955 32.227031 -36.033605 -388.9359 0 1653400 -388.93624 -388.93624 -2.6766611 -3.0393738 -9.008427 4.0178176 -388.93624 0 1653500 -388.93626 -388.93626 -5.364881 -1.745117 -10.160934 -4.188592 -388.93626 0 1653600 -388.93626 -388.93626 -1.3304223 -0.34142576 -0.59318454 -3.0566565 -388.93626 0 1653700 -388.93627 -388.93627 -0.4318004 -0.67162333 -0.17506072 -0.44871716 -388.93627 0 1653800 -388.93627 -388.93627 -0.0060856431 -0.024337705 0.0089006549 -0.0028198788 -388.93627 0 1653900 -388.93627 -388.93627 -0.0012595419 -0.0016187073 -0.0010858917 -0.0010740268 -388.93627 0 1654000 -388.93627 -388.93627 8.7846709e-06 0.00031868115 -0.00028786 -4.4671349e-06 -388.93627 0 1654100 -388.93627 -388.93627 -1.450198e-07 -1.442359e-07 -1.4896476e-07 -1.4185872e-07 -388.93627 0 1654164 -388.93627 -388.93627 -8.7366699e-09 -5.3644273e-09 -7.8813081e-09 -1.2964274e-08 -388.93627 0 Loop time of 1.26824 on 1 procs for 914 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 = -388.925222969 -388.936267984 -388.936267984 Force two-norm initial, final = 1.12952 2.00461e-11 Force max component initial, final = 1.0097 1.54299e-11 Final line search alpha, max atom move = 1 1.54299e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92949 | 0.92949 | 0.92949 | 0.0 | 73.29 Neigh | 0.070297 | 0.070297 | 0.070297 | 0.0 | 5.54 Comm | 0.022696 | 0.022696 | 0.022696 | 0.0 | 1.79 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.07 Other | | 0.2447 | | | 19.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654164 -389.04288 -389.04288 -439.45889 -286.16583 -136.33972 -895.87114 -389.04288 0 1654200 -389.05287 -389.05287 -3.1427522 -15.873278 5.8722435 0.57277725 -389.05287 0 1654300 -389.05368 -389.05368 1.7602475 1.5175169 0.33991724 3.4233084 -389.05368 0 1654400 -389.05371 -389.05371 -0.039048012 -2.95063 1.3045237 1.5289623 -389.05371 0 1654500 -389.05371 -389.05371 -0.22847255 -0.29904971 0.094407422 -0.48077537 -389.05371 0 1654600 -389.05371 -389.05371 0.087858988 0.080931774 0.23606281 -0.053417618 -389.05371 0 1654700 -389.05371 -389.05371 0.0010073291 0.00045310025 0.0022225603 0.00034632685 -389.05371 0 1654724 -389.05371 -389.05371 9.0277831e-06 -2.3540381e-06 7.9065855e-05 -4.9628467e-05 -389.05371 0 Loop time of 0.802645 on 1 procs for 560 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042883246 -389.053711243 -389.053711243 Force two-norm initial, final = 1.1706 1.76528e-07 Force max component initial, final = 1.06527 9.39386e-08 Final line search alpha, max atom move = 1 9.39386e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58794 | 0.58794 | 0.58794 | 0.0 | 73.25 Neigh | 0.078895 | 0.078895 | 0.078895 | 0.0 | 9.83 Comm | 0.035351 | 0.035351 | 0.035351 | 0.0 | 4.40 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.07 Other | | 0.09979 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654724 -389.16407 -389.16407 -404.81823 -227.80718 -99.180885 -887.46662 -389.16407 0 1654800 -389.17365 -389.17365 -24.971919 -23.60825 -20.76333 -30.544177 -389.17365 0 1654900 -389.17377 -389.17377 0.16999859 0.25162288 0.029666673 0.22870623 -389.17377 0 1655000 -389.17377 -389.17377 -0.15301878 0.046866971 -0.28951445 -0.21640885 -389.17377 0 1655100 -389.17377 -389.17377 -0.12518246 0.17512832 -1.0151841 0.46450836 -389.17377 0 1655200 -389.17377 -389.17377 -0.0010727461 0.007205685 -0.00065264644 -0.0097712769 -389.17377 0 1655300 -389.17377 -389.17377 -1.4059985e-05 5.6102776e-05 -9.7148335e-05 -1.1343964e-06 -389.17377 0 1655400 -389.17377 -389.17377 1.3896419e-06 4.6640399e-07 4.1059471e-06 -4.0342528e-07 -389.17377 0 1655500 -389.17377 -389.17377 3.2750978e-07 3.9117228e-07 3.1968922e-07 2.7166785e-07 -389.17377 0 1655600 -389.17377 -389.17377 5.4640687e-09 1.1459186e-08 1.0631877e-09 3.869832e-09 -389.17377 0 1655657 -389.17377 -389.17377 -8.7831776e-09 -9.4039197e-09 -8.3451513e-09 -8.6004617e-09 -389.17377 0 Loop time of 1.21335 on 1 procs for 933 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164072744 -389.173770443 -389.173770443 Force two-norm initial, final = 1.13619 1.8183e-11 Force max component initial, final = 1.05447 1.11645e-11 Final line search alpha, max atom move = 1 1.11645e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90675 | 0.90675 | 0.90675 | 0.0 | 74.73 Neigh | 0.11996 | 0.11996 | 0.11996 | 0.0 | 9.89 Comm | 0.034186 | 0.034186 | 0.034186 | 0.0 | 2.82 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.07 Other | | 0.1515 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 110 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655657 -389.27822 -389.27822 -356.44042 -178.49774 -94.429254 -796.39425 -389.27822 0 1655700 -389.28563 -389.28563 82.37581 97.118905 -10.113536 160.12206 -389.28563 0 1655800 -389.286 -389.286 0.1374577 -0.37475494 -0.26225216 1.0493802 -389.286 0 1655900 -389.286 -389.286 -0.28409182 -1.0536984 0.39296072 -0.19153777 -389.286 0 1656000 -389.286 -389.286 -0.28133247 -0.1934798 -0.47585718 -0.17466044 -389.286 0 1656100 -389.286 -389.286 2.9276195e-07 2.0819755e-05 -6.0632148e-05 4.0690679e-05 -389.286 0 1656200 -389.286 -389.286 5.1310587e-07 2.4574676e-06 2.7695568e-06 -3.6877067e-06 -389.286 0 1656300 -389.286 -389.286 9.4589114e-10 1.436088e-08 -9.2800044e-09 -2.2432018e-09 -389.286 0 1656383 -389.286 -389.286 8.7015694e-10 1.4247433e-09 2.0479807e-10 9.8092941e-10 -389.286 0 Loop time of 0.945969 on 1 procs for 726 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278224596 -389.285999747 -389.285999747 Force two-norm initial, final = 1.01578 2.28118e-12 Force max component initial, final = 0.945653 1.69055e-12 Final line search alpha, max atom move = 1 1.69055e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74472 | 0.74472 | 0.74472 | 0.0 | 78.73 Neigh | 0.06231 | 0.06231 | 0.06231 | 0.0 | 6.59 Comm | 0.016788 | 0.016788 | 0.016788 | 0.0 | 1.77 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.07 Other | | 0.1214 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 98 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656383 -389.37441 -389.37441 -268.29394 -76.970059 -81.344233 -646.56751 -389.37441 0 1656400 -389.37906 -389.37906 -10.436531 -17.553866 -17.576354 3.8206264 -389.37906 0 1656500 -389.37964 -389.37964 -0.740863 3.5337697 -4.7725503 -0.98380839 -389.37964 0 1656600 -389.37965 -389.37965 -0.49871754 -0.16368437 -0.37710066 -0.95536758 -389.37965 0 1656700 -389.37965 -389.37965 -0.47581234 -0.86127484 -0.71047279 0.14431059 -389.37965 0 1656800 -389.37965 -389.37965 -0.020179494 -0.030493298 -0.041521196 0.011476011 -389.37965 0 1656900 -389.37965 -389.37965 0.00081857692 -0.00091087457 0.00090556857 0.0024610367 -389.37965 0 1657000 -389.37965 -389.37965 2.0863464e-10 1.0451305e-07 -4.7472053e-07 3.7083338e-07 -389.37965 0 1657100 -389.37965 -389.37965 1.6465646e-07 1.8916795e-07 3.5931152e-08 2.6887028e-07 -389.37965 0 1657160 -389.37965 -389.37965 -8.5540273e-09 8.5113638e-09 -5.526375e-09 -2.8647071e-08 -389.37965 0 Loop time of 1.01148 on 1 procs for 777 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374409687 -389.379651134 -389.379651134 Force two-norm initial, final = 0.813929 3.61849e-11 Force max component initial, final = 0.76735 3.40065e-11 Final line search alpha, max atom move = 1 3.40065e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.861 | 0.861 | 0.861 | 0.0 | 85.12 Neigh | 0.038504 | 0.038504 | 0.038504 | 0.0 | 3.81 Comm | 0.033475 | 0.033475 | 0.033475 | 0.0 | 3.31 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.07 Other | | 0.07761 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657160 -389.44219 -389.44219 -173.64034 9.8607576 -65.066702 -465.71509 -389.44219 0 1657200 -389.44487 -389.44487 -7.4937982 -18.750396 3.6787454 -7.4097438 -389.44487 0 1657300 -389.44506 -389.44506 -0.79724586 -1.1311386 -0.18281036 -1.0777886 -389.44506 0 1657400 -389.44506 -389.44506 -0.35293147 0.36751618 -1.0003221 -0.42598854 -389.44506 0 1657500 -389.44506 -389.44506 -0.12257854 -0.10427676 -0.20319718 -0.060261688 -389.44506 0 1657600 -389.44506 -389.44506 -0.037688808 0.01656539 -0.022159118 -0.1074727 -389.44506 0 1657700 -389.44506 -389.44506 -0.018743655 -0.022481231 -0.022650836 -0.011098897 -389.44506 0 1657800 -389.44506 -389.44506 -3.209173e-05 -0.00075264504 -0.00056974474 0.0012261146 -389.44506 0 1657900 -389.44506 -389.44506 -1.1652588e-05 7.5751383e-06 -2.8554353e-05 -1.397855e-05 -389.44506 0 1657914 -389.44506 -389.44506 7.822525e-08 -4.4106702e-07 1.9083961e-07 4.8490316e-07 -389.44506 0 Loop time of 0.967919 on 1 procs for 754 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442189002 -389.44505964 -389.44505964 Force two-norm initial, final = 0.584651 2.51825e-08 Force max component initial, final = 0.55251 4.94144e-09 Final line search alpha, max atom move = 1 4.94144e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78769 | 0.78769 | 0.78769 | 0.0 | 81.38 Neigh | 0.047591 | 0.047591 | 0.047591 | 0.0 | 4.92 Comm | 0.049457 | 0.049457 | 0.049457 | 0.0 | 5.11 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.07 Other | | 0.08237 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657914 -389.47547 -389.47547 -62.828958 40.805063 -26.095973 -203.19596 -389.47547 0 1658000 -389.47593 -389.47593 -0.64214578 0.56809148 -2.0955323 -0.39899654 -389.47593 0 1658100 -389.47593 -389.47593 -0.63074785 -0.29038036 -0.97645311 -0.62541009 -389.47593 0 1658200 -389.47593 -389.47593 -0.39486422 -1.0300163 -0.077884372 -0.076691991 -389.47593 0 1658300 -389.47593 -389.47593 -0.46827931 -0.54030597 -0.44690442 -0.41762753 -389.47593 0 1658366 -389.47593 -389.47593 -0.0063986831 -0.0080626117 -0.0046851733 -0.0064482644 -389.47593 0 Loop time of 0.58465 on 1 procs for 452 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475471799 -389.475934705 -389.475934705 Force two-norm initial, final = 0.257419 1.75805e-05 Force max component initial, final = 0.241008 9.56074e-06 Final line search alpha, max atom move = 1 9.56074e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48991 | 0.48991 | 0.48991 | 0.0 | 83.80 Neigh | 0.02543 | 0.02543 | 0.02543 | 0.0 | 4.35 Comm | 0.010116 | 0.010116 | 0.010116 | 0.0 | 1.73 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.07 Other | | 0.05871 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 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 : 1658366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658366 -389.47202 -389.47202 73.723639 66.155856 31.899701 123.11536 -389.47202 0 1658400 -389.47224 -389.47224 2.6815887 2.5895865 2.5919087 2.8632711 -389.47224 0 1658500 -389.47225 -389.47225 0.082872806 0.10265008 0.2071888 -0.06122046 -389.47225 0 1658600 -389.47225 -389.47225 -0.024154629 -0.026211557 -0.026116215 -0.020136115 -389.47225 0 1658700 -389.47225 -389.47225 -1.9379831e-05 2.929515e-06 4.8557488e-05 -0.0001096265 -389.47225 0 1658791 -389.47225 -389.47225 1.0761207e-07 1.0155651e-07 1.2214148e-07 9.9138221e-08 -389.47225 0 Loop time of 0.555715 on 1 procs for 425 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472023848 -389.472247571 -389.472247571 Force two-norm initial, final = 0.178232 2.95729e-10 Force max component initial, final = 0.146014 1.44873e-10 Final line search alpha, max atom move = 1 1.44873e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46654 | 0.46654 | 0.46654 | 0.0 | 83.95 Neigh | 0.0089915 | 0.0089915 | 0.0089915 | 0.0 | 1.62 Comm | 0.037526 | 0.037526 | 0.037526 | 0.0 | 6.75 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.07 Other | | 0.04218 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658791 -389.44035 -389.44035 156.23559 69.882932 66.930895 331.89294 -389.44035 0 1658800 -389.44159 -389.44159 -123.28885 -59.740752 -68.928534 -241.19727 -389.44159 0 1658900 -389.44183 -389.44183 2.998703 5.2378534 3.4344924 0.32376328 -389.44183 0 1659000 -389.44183 -389.44183 1.9886849 0.72007666 1.625292 3.6206862 -389.44183 0 1659100 -389.44184 -389.44184 2.0270679 3.3703919 2.3002707 0.41054098 -389.44184 0 1659200 -389.44185 -389.44185 -0.9654502 -0.37642408 -0.64914473 -1.8707818 -389.44185 0 1659300 -389.44185 -389.44185 0.070747105 0.090170758 0.040521879 0.081548679 -389.44185 0 1659369 -389.44185 -389.44185 -0.0018741916 -0.0019612711 -0.0017729599 -0.0018883436 -389.44185 0 Loop time of 0.788293 on 1 procs for 578 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440348257 -389.441846452 -389.441846452 Force two-norm initial, final = 0.433441 4.16531e-06 Force max component initial, final = 0.393658 2.32681e-06 Final line search alpha, max atom move = 1 2.32681e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60373 | 0.60373 | 0.60373 | 0.0 | 76.59 Neigh | 0.037184 | 0.037184 | 0.037184 | 0.0 | 4.72 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 1.78 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.07 Other | | 0.1327 | | | 16.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659369 -389.39074 -389.39074 155.79469 6.4743494 75.377084 385.53263 -389.39074 0 1659400 -389.39246 -389.39246 -0.83241984 -2.8747435 1.0371424 -0.65965836 -389.39246 0 1659500 -389.39254 -389.39254 2.2522196 5.2943906 0.015111382 1.447157 -389.39254 0 1659600 -389.39255 -389.39255 2.7274345 3.2320919 1.0039128 3.9462989 -389.39255 0 1659700 -389.39255 -389.39255 2.2411319 1.1624314 0.90254805 4.6584162 -389.39255 0 1659800 -389.39256 -389.39256 -8.8579734e-05 -0.001021667 0.019061262 -0.018305334 -389.39256 0 1659900 -389.39256 -389.39256 0.0063390658 0.0079403214 0.00045684958 0.010620026 -389.39256 0 1660000 -389.39256 -389.39256 -5.8509484e-05 -0.00023992723 -3.4954651e-05 9.9353429e-05 -389.39256 0 1660100 -389.39256 -389.39256 -2.4188678e-05 -2.4849418e-05 -2.4505255e-05 -2.321136e-05 -389.39256 0 1660200 -389.39256 -389.39256 -8.0081308e-09 -2.1628871e-09 -1.4915417e-08 -6.9460881e-09 -389.39256 0 1660300 -389.39256 -389.39256 -2.0213575e-09 -1.681439e-08 -6.5329483e-09 1.7283266e-08 -389.39256 0 1660362 -389.39256 -389.39256 -5.765692e-10 -6.5593375e-10 4.4033307e-10 -1.5141069e-09 -389.39256 0 Loop time of 1.22639 on 1 procs for 993 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390741223 -389.392557429 -389.392557429 Force two-norm initial, final = 0.490565 2.59909e-12 Force max component initial, final = 0.457364 1.79597e-12 Final line search alpha, max atom move = 1 1.79597e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99589 | 0.99589 | 0.99589 | 0.0 | 81.21 Neigh | 0.020394 | 0.020394 | 0.020394 | 0.0 | 1.66 Comm | 0.056327 | 0.056327 | 0.056327 | 0.0 | 4.59 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.08 Other | | 0.1527 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660362 -389.3309 -389.3309 144.68358 -50.682545 83.59758 401.13571 -389.3309 0 1660400 -389.3327 -389.3327 -2.8729069 -8.275499 1.8613003 -2.204522 -389.3327 0 1660500 -389.33276 -389.33276 -5.7442246 -6.4517808 -3.2686353 -7.5122578 -389.33276 0 1660600 -389.33276 -389.33276 -0.061818411 0.0011925681 -0.07635427 -0.11029353 -389.33276 0 1660700 -389.33276 -389.33276 -0.020509954 -0.032316296 -0.033241484 0.0040279171 -389.33276 0 1660800 -389.33276 -389.33276 -9.2749569e-05 -0.0038649209 0.00075662724 0.0028300449 -389.33276 0 1660900 -389.33276 -389.33276 -8.3703226e-07 2.3945525e-05 -1.2005235e-05 -1.4451386e-05 -389.33276 0 1661000 -389.33276 -389.33276 -5.0527083e-08 -4.3996332e-07 1.5370994e-07 1.3467212e-07 -389.33276 0 1661100 -389.33276 -389.33276 -3.7833821e-09 1.8551553e-08 5.0446648e-09 -3.4946364e-08 -389.33276 0 1661106 -389.33276 -389.33276 1.0436083e-08 1.8789158e-08 6.7989561e-09 5.7201366e-09 -389.33276 0 Loop time of 0.957558 on 1 procs for 744 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330896138 -389.332761335 -389.332761335 Force two-norm initial, final = 0.513166 2.66518e-11 Force max component initial, final = 0.475962 2.23016e-11 Final line search alpha, max atom move = 1 2.23016e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79272 | 0.79272 | 0.79272 | 0.0 | 82.79 Neigh | 0.049511 | 0.049511 | 0.049511 | 0.0 | 5.17 Comm | 0.041984 | 0.041984 | 0.041984 | 0.0 | 4.38 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.07 Other | | 0.0725 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661106 -389.26893 -389.26893 131.29748 -71.246961 80.419517 384.71988 -389.26893 0 1661200 -389.27057 -389.27057 0.68640256 0.82856773 -2.78603 4.0166699 -389.27057 0 1661300 -389.27058 -389.27058 -0.47341218 0.56782242 0.82931894 -2.8173779 -389.27058 0 1661400 -389.27058 -389.27058 -0.21698767 0.88398706 -1.0039658 -0.5309843 -389.27058 0 1661500 -389.27058 -389.27058 -0.1337588 -0.45161791 0.12237791 -0.072036409 -389.27058 0 1661600 -389.27058 -389.27058 -0.00015302726 -0.00091202494 0.00010938665 0.0003435565 -389.27058 0 1661700 -389.27058 -389.27058 8.3306358e-06 6.2343286e-06 7.0298583e-06 1.172772e-05 -389.27058 0 1661800 -389.27058 -389.27058 2.591913e-08 1.3418761e-07 -3.456002e-08 -2.1870197e-08 -389.27058 0 1661805 -389.27058 -389.27058 -2.8960423e-08 -2.8023925e-08 -2.8746224e-08 -3.0111118e-08 -389.27058 0 Loop time of 0.930716 on 1 procs for 699 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268927355 -389.270578404 -389.270578404 Force two-norm initial, final = 0.494803 6.46618e-11 Force max component initial, final = 0.456566 3.57281e-11 Final line search alpha, max atom move = 1 3.57281e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81263 | 0.81263 | 0.81263 | 0.0 | 87.31 Neigh | 0.019729 | 0.019729 | 0.019729 | 0.0 | 2.12 Comm | 0.016384 | 0.016384 | 0.016384 | 0.0 | 1.76 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.08 Other | | 0.08107 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661805 -389.33167 -389.33167 -132.02074 -32.305548 10.047141 -373.80382 -389.33167 0 1661900 -389.33333 -389.33333 0.81996163 0.83582042 0.7818363 0.84222816 -389.33333 0 1662000 -389.33333 -389.33333 -0.46020853 -0.2388701 -0.73879562 -0.40295987 -389.33333 0 1662100 -389.33333 -389.33333 -0.92916448 -0.61876774 -1.5609011 -0.60782464 -389.33333 0 1662200 -389.33333 -389.33333 -0.34186736 -0.85218418 -0.47023313 0.29681523 -389.33333 0 1662300 -389.33333 -389.33333 -0.097898148 -0.10744206 -0.22403822 0.037785838 -389.33333 0 1662400 -389.33333 -389.33333 -0.021706627 -0.035329809 -0.0089185468 -0.020871526 -389.33333 0 1662500 -389.33333 -389.33333 -0.0094924417 0.010615013 0.013544755 -0.052637093 -389.33333 0 1662600 -389.33333 -389.33333 7.7671821e-07 -2.2038094e-05 -1.3507979e-05 3.7876227e-05 -389.33333 0 1662663 -389.33333 -389.33333 -2.8049111e-08 -9.1226958e-08 1.3741372e-07 -1.303341e-07 -389.33333 0 Loop time of 1.09206 on 1 procs for 858 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33167341 -389.333329796 -389.333329796 Force two-norm initial, final = 0.465786 2.97687e-09 Force max component initial, final = 0.443688 9.18084e-10 Final line search alpha, max atom move = 1 9.18084e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9338 | 0.9338 | 0.9338 | 0.0 | 85.51 Neigh | 0.014455 | 0.014455 | 0.014455 | 0.0 | 1.32 Comm | 0.034753 | 0.034753 | 0.034753 | 0.0 | 3.18 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.07 Other | | 0.1081 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662663 -389.27953 -389.27953 87.910047 -81.676689 48.146676 297.26015 -389.27953 0 1662700 -389.28044 -389.28044 -53.425083 -28.393599 -90.904206 -40.977442 -389.28044 0 1662800 -389.28047 -389.28047 -0.96611284 -0.68603623 0.23105522 -2.4433575 -389.28047 0 1662900 -389.28047 -389.28047 -0.26051067 0.64717127 -1.877408 0.44870475 -389.28047 0 1663000 -389.28047 -389.28047 0.88197271 0.5286516 0.73795138 1.3793151 -389.28047 0 1663100 -389.28048 -389.28048 -0.00017330122 0.0045968945 -0.0052069166 9.0118462e-05 -389.28048 0 1663106 -389.28048 -389.28048 0.015462142 0.016314368 0.014869471 0.015202589 -389.28048 0 Loop time of 0.573073 on 1 procs for 443 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.279530628 -389.280475 -389.280475 Force two-norm initial, final = 0.385021 3.24956e-05 Force max component initial, final = 0.352771 1.93656e-05 Final line search alpha, max atom move = 1 1.93656e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44776 | 0.44776 | 0.44776 | 0.0 | 78.13 Neigh | 0.043592 | 0.043592 | 0.043592 | 0.0 | 7.61 Comm | 0.01005 | 0.01005 | 0.01005 | 0.0 | 1.75 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.07 Other | | 0.07116 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663106 -389.23326 -389.23326 106.09548 -13.51384 38.313961 293.48633 -389.23326 0 1663200 -389.23411 -389.23411 0.72436186 -0.29152769 0.62934567 1.8352676 -389.23411 0 1663300 -389.23411 -389.23411 0.54541465 -0.42157582 1.5856088 0.47221094 -389.23411 0 1663400 -389.23411 -389.23411 0.42867969 0.11765767 0.39146892 0.77691249 -389.23411 0 1663500 -389.23411 -389.23411 -0.0033698175 -0.0039957087 0.089448983 -0.095562726 -389.23411 0 1663600 -389.23411 -389.23411 -7.6721116e-06 -0.00032775739 0.00012744001 0.00017730105 -389.23411 0 1663700 -389.23411 -389.23411 -1.6939206e-07 1.1345757e-05 -6.0855387e-06 -5.7683942e-06 -389.23411 0 1663800 -389.23411 -389.23411 -4.0461675e-07 -4.4422908e-07 -3.7653968e-07 -3.9308149e-07 -389.23411 0 1663900 -389.23411 -389.23411 -1.0205804e-08 6.7580767e-08 -1.315345e-07 3.3336324e-08 -389.23411 0 1664000 -389.23411 -389.23411 1.4686222e-08 8.72588e-09 3.7466776e-08 -2.1339901e-09 -389.23411 0 1664100 -389.23411 -389.23411 -3.3216991e-10 -1.0913154e-08 -2.410156e-09 1.23268e-08 -389.23411 0 1664110 -389.23411 -389.23411 -7.6720013e-09 -3.6898916e-09 -1.3508829e-08 -5.8172835e-09 -389.23411 0 Loop time of 1.22109 on 1 procs for 1004 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233261727 -389.234113702 -389.234113702 Force two-norm initial, final = 0.365006 1.93385e-11 Force max component initial, final = 0.348332 1.6037e-11 Final line search alpha, max atom move = 1 1.6037e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0539 | 1.0539 | 1.0539 | 0.0 | 86.31 Neigh | 0.011569 | 0.011569 | 0.011569 | 0.0 | 0.95 Comm | 0.06092 | 0.06092 | 0.06092 | 0.0 | 4.99 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.07 Other | | 0.09365 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 1664110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664110 -389.19569 -389.19569 113.93707 35.901993 28.631351 277.27786 -389.19569 0 1664200 -389.19638 -389.19638 0.29387799 0.60337887 0.35873545 -0.080480361 -389.19638 0 1664300 -389.19639 -389.19639 0.82225228 0.75367312 1.1620493 0.5510344 -389.19639 0 1664400 -389.19639 -389.19639 0.21854291 -0.053045727 -0.25588777 0.96456224 -389.19639 0 1664500 -389.19639 -389.19639 -0.051979354 -0.086241674 -0.024666874 -0.045029513 -389.19639 0 1664600 -389.19639 -389.19639 -0.00022166831 0.00017043211 -0.00069217526 -0.00014326178 -389.19639 0 1664700 -389.19639 -389.19639 -4.323934e-06 -4.1178506e-06 -4.5195383e-06 -4.3344132e-06 -389.19639 0 1664707 -389.19639 -389.19639 3.9778289e-06 3.8297746e-06 3.8161405e-06 4.2875716e-06 -389.19639 0 Loop time of 0.754227 on 1 procs for 597 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19569018 -389.19638655 -389.19638655 Force two-norm initial, final = 0.343879 1.2709e-08 Force max component initial, final = 0.329141 5.08906e-09 Final line search alpha, max atom move = 1 5.08906e-09 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62712 | 0.62712 | 0.62712 | 0.0 | 83.15 Neigh | 0.014021 | 0.014021 | 0.014021 | 0.0 | 1.86 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 1.74 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.07 Other | | 0.0993 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664707 -389.16859 -389.16859 125.46672 73.914358 38.889089 263.5967 -389.16859 0 1664800 -389.16913 -389.16913 2.3161643 -2.8484768 6.2733151 3.5236548 -389.16913 0 1664900 -389.16914 -389.16914 1.2990033 0.46127986 0.9708817 2.4648485 -389.16914 0 1665000 -389.16914 -389.16914 1.8582774 3.9924209 -0.35755701 1.9399684 -389.16914 0 1665100 -389.16915 -389.16915 1.4926772 1.8645027 1.9962643 0.61726459 -389.16915 0 1665200 -389.16915 -389.16915 0.37780442 0.53966351 0.49006968 0.10368008 -389.16915 0 1665300 -389.16915 -389.16915 0.75325303 0.97036582 1.2643294 0.025063899 -389.16915 0 1665400 -389.16915 -389.16915 0.57913444 0.3996172 1.0072004 0.33058567 -389.16915 0 1665500 -389.16915 -389.16915 0.014652714 0.020167741 -0.0039506359 0.027741038 -389.16915 0 1665600 -389.16915 -389.16915 -0.0030958954 -0.0049047457 -0.0027029838 -0.0016799567 -389.16915 0 1665700 -389.16915 -389.16915 5.5955934e-07 0.00020032412 -0.000517725 0.00031907956 -389.16915 0 1665800 -389.16915 -389.16915 1.7785167e-05 -3.1061143e-05 -5.4021426e-06 8.9818787e-05 -389.16915 0 1665900 -389.16915 -389.16915 -1.6911103e-09 2.3731601e-09 -4.3905287e-09 -3.0559622e-09 -389.16915 0 1665921 -389.16915 -389.16915 -4.6627442e-09 1.8028135e-10 3.6367964e-09 -1.780531e-08 -389.16915 0 Loop time of 1.58023 on 1 procs for 1214 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168586925 -389.169148289 -389.169148289 Force two-norm initial, final = 0.33529 2.29167e-11 Force max component initial, final = 0.312951 2.11378e-11 Final line search alpha, max atom move = 1 2.11378e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3063 | 1.3063 | 1.3063 | 0.0 | 82.67 Neigh | 0.052984 | 0.052984 | 0.052984 | 0.0 | 3.35 Comm | 0.05249 | 0.05249 | 0.05249 | 0.0 | 3.32 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.017261 | 0.017261 | 0.017261 | 0.0 | 1.09 Other | | 0.151 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665921 -389.15131 -389.15131 94.390099 42.955712 22.863937 217.35065 -389.15131 0 1666000 -389.15162 -389.15162 0.70999039 0.952606 -0.047259305 1.2246245 -389.15162 0 1666100 -389.15163 -389.15163 1.7127453 1.0594137 2.726993 1.3518292 -389.15163 0 1666200 -389.15163 -389.15163 0.95322113 1.0750145 0.66946292 1.115186 -389.15163 0 1666300 -389.15163 -389.15163 -0.028162896 -0.28405777 0.17638164 0.023187442 -389.15163 0 1666400 -389.15163 -389.15163 -0.0007104841 -0.0011498111 -0.0011441309 0.00016248966 -389.15163 0 1666500 -389.15163 -389.15163 -7.8677605e-07 1.2292559e-05 -2.7441432e-06 -1.1908744e-05 -389.15163 0 1666600 -389.15163 -389.15163 2.9492476e-07 -6.3941799e-08 1.6622892e-07 7.8248715e-07 -389.15163 0 1666700 -389.15163 -389.15163 6.9271002e-09 6.6849796e-09 9.2870429e-09 4.8092782e-09 -389.15163 0 1666742 -389.15163 -389.15163 -9.2725452e-10 -1.1378091e-09 6.6458132e-10 -2.3085358e-09 -389.15163 0 Loop time of 1.03085 on 1 procs for 821 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151311202 -389.151631371 -389.151631371 Force two-norm initial, final = 0.267858 3.90842e-12 Force max component initial, final = 0.258093 2.74105e-12 Final line search alpha, max atom move = 1 2.74105e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8013 | 0.8013 | 0.8013 | 0.0 | 77.73 Neigh | 0.048112 | 0.048112 | 0.048112 | 0.0 | 4.67 Comm | 0.042715 | 0.042715 | 0.042715 | 0.0 | 4.14 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.1378 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666742 -389.14283 -389.14283 57.719477 -1.6599748 1.2380464 173.58036 -389.14283 0 1666800 -389.14299 -389.14299 1.1358744 -0.33183994 0.68398565 3.0554774 -389.14299 0 1666900 -389.143 -389.143 1.4664025 1.9464968 0.26255014 2.1901606 -389.143 0 1667000 -389.143 -389.143 1.7136202 0.077609687 2.1736409 2.8896101 -389.143 0 1667100 -389.143 -389.143 -2.6866868 -2.2744077 -2.4163988 -3.3692538 -389.143 0 1667200 -389.143 -389.143 0.20281866 0.19080264 0.67835086 -0.26069753 -389.143 0 1667300 -389.143 -389.143 0.091602888 0.064932182 0.0021996239 0.20767686 -389.143 0 1667400 -389.143 -389.143 0.23656991 0.32647448 0.12156689 0.26166836 -389.143 0 1667500 -389.143 -389.143 0.014475902 0.01742028 0.011273977 0.014733449 -389.143 0 1667600 -389.143 -389.143 3.2036373e-06 -4.4546445e-06 8.5036393e-06 5.5619172e-06 -389.143 0 1667700 -389.143 -389.143 7.385151e-08 1.2527057e-07 9.7741571e-08 -1.4576075e-09 -389.143 0 1667772 -389.143 -389.143 3.8039587e-09 -6.9823472e-09 1.238645e-09 1.7155578e-08 -389.143 0 Loop time of 1.3171 on 1 procs for 1030 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142829062 -389.143004162 -389.143004162 Force two-norm initial, final = 0.207277 2.44749e-11 Force max component initial, final = 0.206148 2.03719e-11 Final line search alpha, max atom move = 1 2.03719e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 85.51 Neigh | 0.024256 | 0.024256 | 0.024256 | 0.0 | 1.84 Comm | 0.022295 | 0.022295 | 0.022295 | 0.0 | 1.69 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.07 Other | | 0.1432 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1667772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667772 -389.14315 -389.14315 28.703987 -27.025365 -19.191806 132.32913 -389.14315 0 1667800 -389.14325 -389.14325 -13.666748 -13.626216 -22.599912 -4.7741142 -389.14325 0 1667900 -389.14326 -389.14326 -1.660339 -1.6639545 -0.34515301 -2.9719094 -389.14326 0 1668000 -389.14326 -389.14326 -1.4032724 -2.343132 -1.1054249 -0.76126034 -389.14326 0 1668100 -389.14326 -389.14326 -0.63427261 -0.56582594 -0.8381299 -0.49886199 -389.14326 0 1668200 -389.14327 -389.14327 -0.71573148 -0.86955207 -0.40618181 -0.87146056 -389.14327 0 1668300 -389.14327 -389.14327 -0.16045518 -0.087727812 -0.26951738 -0.12412035 -389.14327 0 1668400 -389.14327 -389.14327 -0.098603322 -0.19696029 -0.12092254 0.022072869 -389.14327 0 1668500 -389.14327 -389.14327 0.010887142 -0.26005348 0.15519103 0.13752387 -389.14327 0 1668564 -389.14327 -389.14327 0.024137299 0.040417933 0.020605707 0.011388257 -389.14327 0 Loop time of 1.0531 on 1 procs for 792 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143149697 -389.143265674 -389.143265674 Force two-norm initial, final = 0.163478 5.6239e-05 Force max component initial, final = 0.157172 4.80117e-05 Final line search alpha, max atom move = 1 4.80117e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82254 | 0.82254 | 0.82254 | 0.0 | 78.11 Neigh | 0.044092 | 0.044092 | 0.044092 | 0.0 | 4.19 Comm | 0.057654 | 0.057654 | 0.057654 | 0.0 | 5.47 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.07 Other | | 0.1279 | | | 12.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 34 Dangerous builds = 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 : 1668564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668564 -389.15334 -389.15334 -8.4737412 -65.452185 -26.835461 66.866423 -389.15334 0 1668600 -389.15347 -389.15347 -6.2307798 2.0487389 -12.133828 -8.6072504 -389.15347 0 1668700 -389.15347 -389.15347 -0.15564011 0.38109667 -1.7188744 0.8708574 -389.15347 0 1668800 -389.15347 -389.15347 0.60587102 0.42207301 0.34005394 1.0554861 -389.15347 0 1668900 -389.15347 -389.15347 -0.10023638 -0.4264853 0.2145329 -0.088756733 -389.15347 0 1669000 -389.15347 -389.15347 -0.0055598687 -0.0086802482 -0.0010128773 -0.0069864805 -389.15347 0 1669100 -389.15347 -389.15347 -7.7568093e-05 -1.4404606e-05 -0.00012645833 -9.184134e-05 -389.15347 0 1669200 -389.15347 -389.15347 -8.2349018e-07 8.633251e-07 -4.8029343e-06 1.4691387e-06 -389.15347 0 1669300 -389.15347 -389.15347 7.7728968e-10 -1.3198798e-07 -5.6692092e-08 1.9101195e-07 -389.15347 0 1669400 -389.15347 -389.15347 5.8196386e-08 6.2004285e-08 4.9751805e-08 6.2833068e-08 -389.15347 0 1669437 -389.15347 -389.15347 -2.8428639e-09 -3.8549431e-09 -1.9446669e-09 -2.7289818e-09 -389.15347 0 Loop time of 1.11642 on 1 procs for 873 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.15334442 -389.153472314 -389.153472314 Force two-norm initial, final = 0.123003 6.55758e-12 Force max component initial, final = 0.0794241 4.57943e-12 Final line search alpha, max atom move = 1 4.57943e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89673 | 0.89673 | 0.89673 | 0.0 | 80.32 Neigh | 0.038503 | 0.038503 | 0.038503 | 0.0 | 3.45 Comm | 0.051081 | 0.051081 | 0.051081 | 0.0 | 4.58 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.07 Other | | 0.1291 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 24 Dangerous builds = 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 : 1669437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669437 -389.17414 -389.17414 0.26317013 -30.887833 -11.738445 43.415789 -389.17414 0 1669500 -389.17432 -389.17432 -0.71131186 -0.56838774 0.26209422 -1.8276421 -389.17432 0 1669600 -389.17432 -389.17432 -0.45517461 -0.042544412 -1.2208182 -0.10216121 -389.17432 0 1669700 -389.17432 -389.17432 -0.15820759 -0.12832235 -0.091499405 -0.25480101 -389.17432 0 1669800 -389.17432 -389.17432 -0.024183599 -0.18396418 0.024683746 0.086729639 -389.17432 0 1669900 -389.17432 -389.17432 0.0013111279 0.015803205 0.0053182196 -0.017188041 -389.17432 0 1669931 -389.17432 -389.17432 0.00019495273 -0.00010567979 0.00056741732 0.00012312067 -389.17432 0 Loop time of 0.65754 on 1 procs for 494 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174140666 -389.174315908 -389.174315908 Force two-norm initial, final = 0.0838726 1.23802e-06 Force max component initial, final = 0.0515693 6.73988e-07 Final line search alpha, max atom move = 1 6.73988e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58621 | 0.58621 | 0.58621 | 0.0 | 89.15 Neigh | 0.0036378 | 0.0036378 | 0.0036378 | 0.0 | 0.55 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 2.33 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.08 Other | | 0.05181 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1669931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669931 -389.20398 -389.20398 11.797864 18.721829 -12.025819 28.697583 -389.20398 0 1670000 -389.2042 -389.2042 -0.28072709 -3.136327 0.47266565 1.8214801 -389.2042 0 1670100 -389.2042 -389.2042 -0.080277496 -0.10327849 -0.046885477 -0.090668523 -389.2042 0 1670200 -389.2042 -389.2042 -0.00044246404 -0.00098582105 0.0006852639 -0.001026835 -389.2042 0 1670232 -389.2042 -389.2042 -0.0031102807 -0.00092773469 -0.0045694821 -0.0038336254 -389.2042 0 Loop time of 0.361012 on 1 procs for 301 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 = -389.20397891 -389.204198384 -389.204198384 Force two-norm initial, final = 0.0740811 7.20023e-06 Force max component initial, final = 0.0340872 5.42788e-06 Final line search alpha, max atom move = 1 5.42788e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31603 | 0.31603 | 0.31603 | 0.0 | 87.54 Neigh | 0.004854 | 0.004854 | 0.004854 | 0.0 | 1.34 Comm | 0.0075815 | 0.0075815 | 0.0075815 | 0.0 | 2.10 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.09 Other | | 0.03217 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 16 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 : 1670232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670232 -389.24109 -389.24109 10.913539 56.085489 -14.227893 -9.1169808 -389.24109 0 1670300 -389.24136 -389.24136 -0.25593017 -0.16244647 -0.37456042 -0.23078363 -389.24136 0 1670400 -389.24136 -389.24136 0.029003688 0.072564436 -0.07062056 0.085067189 -389.24136 0 1670500 -389.24136 -389.24136 -0.0022528471 -0.00036603483 -0.0093880174 0.0029955108 -389.24136 0 1670600 -389.24136 -389.24136 -1.8002257e-05 -1.6661829e-05 -2.2185975e-05 -1.5158966e-05 -389.24136 0 1670623 -389.24136 -389.24136 -9.3269167e-06 0.00012001844 -0.00013438744 -1.3611751e-05 -389.24136 0 Loop time of 0.350361 on 1 procs for 391 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241092939 -389.241360689 -389.241360689 Force two-norm initial, final = 0.0953464 3.90104e-07 Force max component initial, final = 0.0666198 1.59635e-07 Final line search alpha, max atom move = 1 1.59635e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29891 | 0.29891 | 0.29891 | 0.0 | 85.31 Neigh | 0.0039251 | 0.0039251 | 0.0039251 | 0.0 | 1.12 Comm | 0.010543 | 0.010543 | 0.010543 | 0.0 | 3.01 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.13 Other | | 0.03646 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1670623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670623 -389.28153 -389.28153 -23.865086 41.896109 -14.539891 -98.951477 -389.28153 0 1670700 -389.28198 -389.28198 -7.3828737 -8.360331 -4.0425004 -9.7457898 -389.28198 0 1670800 -389.28198 -389.28198 1.2682997 0.32064507 1.2972907 2.1869634 -389.28198 0 1670900 -389.28198 -389.28198 -0.15184573 0.36725043 -0.089063809 -0.73372381 -389.28198 0 1671000 -389.28198 -389.28198 0.0014049312 -0.0002744789 -0.017854479 0.022343751 -389.28198 0 1671100 -389.28198 -389.28198 0.00011881144 2.3011036e-05 0.00025768863 7.5734638e-05 -389.28198 0 1671200 -389.28198 -389.28198 1.8490322e-06 -8.825296e-06 2.744063e-06 1.162833e-05 -389.28198 0 1671300 -389.28198 -389.28198 1.3572517e-08 -1.5034592e-08 4.4547024e-08 1.1205118e-08 -389.28198 0 1671326 -389.28198 -389.28198 1.6951456e-10 2.4586996e-09 9.7556868e-10 -2.9257246e-09 -389.28198 0 Loop time of 0.726509 on 1 procs for 703 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281526436 -389.28198318 -389.28198318 Force two-norm initial, final = 0.149791 1.51341e-11 Force max component initial, final = 0.117538 3.53776e-12 Final line search alpha, max atom move = 1 3.53776e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5855 | 0.5855 | 0.5855 | 0.0 | 80.59 Neigh | 0.029002 | 0.029002 | 0.029002 | 0.0 | 3.99 Comm | 0.032366 | 0.032366 | 0.032366 | 0.0 | 4.46 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.11 Other | | 0.07871 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671326 -389.31939 -389.31939 -60.408022 0.25158735 -14.771995 -166.70366 -389.31939 0 1671400 -389.32005 -389.32005 -22.586685 -28.445218 -20.63155 -18.683288 -389.32005 0 1671500 -389.32006 -389.32006 -0.68527737 -0.888124 -0.32752791 -0.8401802 -389.32006 0 1671600 -389.32006 -389.32006 -0.024044387 -0.018943627 -0.028180244 -0.02500929 -389.32006 0 1671663 -389.32006 -389.32006 0.027463256 0.020182296 0.043904183 0.018303288 -389.32006 0 Loop time of 0.303263 on 1 procs for 337 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319386749 -389.320062427 -389.320062427 Force two-norm initial, final = 0.215546 7.71238e-05 Force max component initial, final = 0.198006 5.21397e-05 Final line search alpha, max atom move = 1 5.21397e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21473 | 0.21473 | 0.21473 | 0.0 | 70.80 Neigh | 0.030753 | 0.030753 | 0.030753 | 0.0 | 10.14 Comm | 0.01016 | 0.01016 | 0.01016 | 0.0 | 3.35 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.12 Other | | 0.0472 | | | 15.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671663 -389.34853 -389.34853 -115.21605 -72.282985 -26.428914 -246.93624 -389.34853 0 1671700 -389.34949 -389.34949 5.5270532 -9.4005102 15.608751 10.372919 -389.34949 0 1671800 -389.34951 -389.34951 1.6467177 1.7758215 3.4092382 -0.24490655 -389.34951 0 1671900 -389.34951 -389.34951 4.9054638 6.9120099 5.9456875 1.858694 -389.34951 0 1672000 -389.34952 -389.34952 2.4677079 4.4087502 2.2014527 0.79292082 -389.34952 0 1672100 -389.34954 -389.34954 0.6411573 0.81166093 0.47099436 0.6408166 -389.34954 0 1672200 -389.34954 -389.34954 0.021809118 -0.0013612737 0.022804704 0.043983925 -389.34954 0 1672300 -389.34954 -389.34954 -0.00038348329 -0.00044393984 -0.00026437365 -0.00044213638 -389.34954 0 1672400 -389.34954 -389.34954 8.6766329e-06 0.00025087918 6.5443049e-05 -0.00029029233 -389.34954 0 1672500 -389.34954 -389.34954 7.5589528e-08 -1.3097183e-07 -5.4565001e-09 3.6319691e-07 -389.34954 0 1672600 -389.34954 -389.34954 1.2266059e-08 7.2499608e-09 1.9879934e-08 9.6682838e-09 -389.34954 0 1672645 -389.34954 -389.34954 2.4117364e-09 3.1124517e-09 5.4605324e-09 -1.3377749e-09 -389.34954 0 Loop time of 0.878922 on 1 procs for 982 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348528835 -389.349538437 -389.349538437 Force two-norm initial, final = 0.319513 8.42018e-12 Force max component initial, final = 0.29327 6.48319e-12 Final line search alpha, max atom move = 1 6.48319e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72183 | 0.72183 | 0.72183 | 0.0 | 82.13 Neigh | 0.033845 | 0.033845 | 0.033845 | 0.0 | 3.85 Comm | 0.028845 | 0.028845 | 0.028845 | 0.0 | 3.28 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.13 Other | | 0.09303 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 75 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672645 -389.36438 -389.36438 -140.45776 -106.56003 -22.126289 -292.68697 -389.36438 0 1672700 -389.36544 -389.36544 6.3868635 12.187218 8.8618798 -1.8885069 -389.36544 0 1672800 -389.36551 -389.36551 -0.17687385 -0.11721446 -0.20686855 -0.20653855 -389.36551 0 1672900 -389.36551 -389.36551 -0.0010246148 0.050083686 -0.020172338 -0.032985193 -389.36551 0 1672914 -389.36551 -389.36551 0.0040617722 0.0019725956 0.0090484095 0.0011643116 -389.36551 0 Loop time of 0.231175 on 1 procs for 269 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364380591 -389.365512422 -389.365512422 Force two-norm initial, final = 0.378404 1.43094e-05 Force max component initial, final = 0.347529 1.07395e-05 Final line search alpha, max atom move = 1 1.07395e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1791 | 0.1791 | 0.1791 | 0.0 | 77.47 Neigh | 0.017793 | 0.017793 | 0.017793 | 0.0 | 7.70 Comm | 0.0089185 | 0.0089185 | 0.0089185 | 0.0 | 3.86 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.14 Other | | 0.02497 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672914 -389.36312 -389.36312 -91.383415 -89.272439 -4.159131 -180.71867 -389.36312 0 1673000 -389.36338 -389.36338 -0.2963343 -0.3784342 0.23772274 -0.74829145 -389.36338 0 1673100 -389.36338 -389.36338 -0.0027696616 -0.052438057 0.025374193 0.01875488 -389.36338 0 1673200 -389.36338 -389.36338 0.00065511724 0.0018709431 -0.0015780354 0.0016724441 -389.36338 0 1673300 -389.36338 -389.36338 -2.6781506e-07 6.7783605e-06 1.3601482e-05 -2.1183288e-05 -389.36338 0 1673400 -389.36338 -389.36338 -5.5274561e-08 -4.9079909e-08 -5.8800851e-08 -5.7942923e-08 -389.36338 0 1673500 -389.36338 -389.36338 -3.3080283e-08 -5.0232195e-08 -7.728287e-09 -4.1280368e-08 -389.36338 0 1673600 -389.36338 -389.36338 -2.79857e-09 -3.7268072e-09 -2.7838171e-09 -1.8850857e-09 -389.36338 0 1673633 -389.36338 -389.36338 2.682277e-09 2.6160127e-09 5.7243578e-09 -2.9353957e-10 -389.36338 0 Loop time of 0.611335 on 1 procs for 719 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3631221 -389.363384799 -389.363384799 Force two-norm initial, final = 0.240796 9.21762e-12 Force max component initial, final = 0.214518 6.79329e-12 Final line search alpha, max atom move = 1 6.79329e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49483 | 0.49483 | 0.49483 | 0.0 | 80.94 Neigh | 0.026306 | 0.026306 | 0.026306 | 0.0 | 4.30 Comm | 0.021006 | 0.021006 | 0.021006 | 0.0 | 3.44 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.14 Other | | 0.06821 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673633 -389.33543 -389.33543 36.937241 -38.527569 29.708678 119.63061 -389.33543 0 1673700 -389.33605 -389.33605 -14.737424 -11.25926 -12.942353 -20.01066 -389.33605 0 1673800 -389.33606 -389.33606 0.91806254 1.3773145 1.1736779 0.2031952 -389.33606 0 1673900 -389.33606 -389.33606 0.018149614 0.11778074 -0.08537747 0.022045568 -389.33606 0 1674000 -389.33606 -389.33606 -0.14528473 -0.21566328 -0.15560362 -0.064587276 -389.33606 0 1674100 -389.33606 -389.33606 -7.2770048e-05 -0.00028741347 -7.819529e-06 7.6922856e-05 -389.33606 0 1674115 -389.33606 -389.33606 2.8011242e-05 -9.6736089e-05 -0.00047255158 0.00065332139 -389.33606 0 Loop time of 0.413301 on 1 procs for 482 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33542965 -389.336060837 -389.336060837 Force two-norm initial, final = 0.178981 9.65099e-07 Force max component initial, final = 0.141981 7.7532e-07 Final line search alpha, max atom move = 1 7.7532e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33022 | 0.33022 | 0.33022 | 0.0 | 79.90 Neigh | 0.020503 | 0.020503 | 0.020503 | 0.0 | 4.96 Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 3.40 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.14 Other | | 0.04783 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674115 -389.27842 -389.27842 124.80384 6.2753151 57.571742 310.56446 -389.27842 0 1674200 -389.28059 -389.28059 9.9685073 14.08632 14.191274 1.6279276 -389.28059 0 1674300 -389.2806 -389.2806 -0.012383348 -0.015131721 -0.022214689 0.0001963648 -389.2806 0 1674400 -389.2806 -389.2806 -0.0031941707 0.0026383465 0.0038232066 -0.016044065 -389.2806 0 1674500 -389.2806 -389.2806 2.1943023e-06 4.5460028e-06 1.1554646e-05 -9.5177416e-06 -389.2806 0 1674600 -389.2806 -389.2806 -3.7276107e-07 -2.3753515e-07 -2.7543071e-07 -6.0531734e-07 -389.2806 0 1674700 -389.2806 -389.2806 2.6487856e-08 3.0269313e-08 3.8010112e-08 1.1184143e-08 -389.2806 0 1674713 -389.2806 -389.2806 -5.4565222e-09 -1.5567718e-08 -4.3534361e-09 3.5515873e-09 -389.2806 0 Loop time of 0.527887 on 1 procs for 598 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278422732 -389.280597782 -389.280597782 Force two-norm initial, final = 0.412126 2.25929e-11 Force max component initial, final = 0.368613 1.84851e-11 Final line search alpha, max atom move = 1 1.84851e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43863 | 0.43863 | 0.43863 | 0.0 | 83.09 Neigh | 0.017062 | 0.017062 | 0.017062 | 0.0 | 3.23 Comm | 0.016501 | 0.016501 | 0.016501 | 0.0 | 3.13 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.13 Other | | 0.05485 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 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 : 1674713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674713 -389.19521 -389.19521 218.6737 90.369037 77.961851 487.69021 -389.19521 0 1674800 -389.19952 -389.19952 2.3191293 4.3019803 -1.7969023 4.4523099 -389.19952 0 1674900 -389.19953 -389.19953 0.78571345 0.99294391 0.57906475 0.78513168 -389.19953 0 1675000 -389.19953 -389.19953 0.090505255 -0.070791801 0.2139108 0.12839676 -389.19953 0 1675100 -389.19953 -389.19953 0.20299564 0.25495456 0.1797352 0.17429717 -389.19953 0 1675200 -389.19953 -389.19953 0.0016090724 0.0016144975 0.0019297799 0.0012829399 -389.19953 0 1675300 -389.19953 -389.19953 9.6911192e-07 1.453941e-06 4.2906151e-06 -2.8372203e-06 -389.19953 0 1675400 -389.19953 -389.19953 9.034971e-06 9.6003022e-06 7.0816227e-06 1.0422988e-05 -389.19953 0 1675500 -389.19953 -389.19953 5.9737947e-09 -1.7427553e-08 4.4455523e-08 -9.1065863e-09 -389.19953 0 1675555 -389.19953 -389.19953 -4.4098563e-09 -5.253698e-09 -3.9490988e-09 -4.0267719e-09 -389.19953 0 Loop time of 1.02698 on 1 procs for 842 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195212369 -389.199531554 -389.199531554 Force two-norm initial, final = 0.642923 1.88301e-11 Force max component initial, final = 0.578956 6.24021e-12 Final line search alpha, max atom move = 1 6.24021e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82241 | 0.82241 | 0.82241 | 0.0 | 80.08 Neigh | 0.027772 | 0.027772 | 0.027772 | 0.0 | 2.70 Comm | 0.074808 | 0.074808 | 0.074808 | 0.0 | 7.28 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.09 Other | | 0.101 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675555 -389.09416 -389.09416 320.27034 194.15804 101.85056 664.80244 -389.09416 0 1675600 -389.10078 -389.10078 79.972905 50.482052 79.856524 109.58014 -389.10078 0 1675700 -389.10096 -389.10096 -0.23766217 0.69017236 -0.44306774 -0.96009114 -389.10096 0 1675800 -389.10096 -389.10096 -0.63847025 -0.63552469 -0.51227328 -0.76761277 -389.10096 0 1675900 -389.10096 -389.10096 -0.2317594 -0.32643308 -0.15003638 -0.21880874 -389.10096 0 1676000 -389.10096 -389.10096 -0.008076168 -0.09900802 0.0052135596 0.069565956 -389.10096 0 1676100 -389.10096 -389.10096 -0.007710131 -0.0061844727 -0.0097427508 -0.0072031695 -389.10096 0 1676200 -389.10096 -389.10096 -3.8580135e-06 -2.9742084e-06 -1.6095694e-05 7.4958621e-06 -389.10096 0 1676251 -389.10096 -389.10096 6.2132176e-05 9.7050511e-05 6.0003255e-05 2.9342761e-05 -389.10096 0 Loop time of 0.778833 on 1 procs for 696 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 = -389.094159289 -389.100964042 -389.100964042 Force two-norm initial, final = 0.882863 1.4026e-07 Force max component initial, final = 0.789469 1.15323e-07 Final line search alpha, max atom move = 1 1.15323e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56326 | 0.56326 | 0.56326 | 0.0 | 72.32 Neigh | 0.07989 | 0.07989 | 0.07989 | 0.0 | 10.26 Comm | 0.031309 | 0.031309 | 0.031309 | 0.0 | 4.02 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.10 Other | | 0.1035 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676251 -388.98514 -388.98514 373.29771 240.43991 113.79026 765.66296 -388.98514 0 1676300 -388.99333 -388.99333 5.4941426 16.600934 -38.303239 38.184733 -388.99333 0 1676400 -388.99358 -388.99358 3.8456298 6.2157345 -0.21062395 5.531779 -388.99358 0 1676500 -388.99359 -388.99359 1.2868306 -1.273384 3.7163398 1.417536 -388.99359 0 1676600 -388.99359 -388.99359 0.52753451 0.48009915 0.86121916 0.24128522 -388.99359 0 1676700 -388.99359 -388.99359 -0.015822628 -0.072636411 0.050614832 -0.025446304 -388.99359 0 1676748 -388.99359 -388.99359 -0.00860105 -0.007013083 -0.0092733015 -0.0095167654 -388.99359 0 Loop time of 0.715507 on 1 procs for 497 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985135403 -388.993587523 -388.993587523 Force two-norm initial, final = 1.01585 2.69367e-05 Force max component initial, final = 0.909682 1.13063e-05 Final line search alpha, max atom move = 1 1.13063e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55987 | 0.55987 | 0.55987 | 0.0 | 78.25 Neigh | 0.041488 | 0.041488 | 0.041488 | 0.0 | 5.80 Comm | 0.012741 | 0.012741 | 0.012741 | 0.0 | 1.78 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.07 Other | | 0.1008 | | | 14.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676748 -388.87592 -388.87592 413.42711 280.35364 143.15873 816.76897 -388.87592 0 1676800 -388.88523 -388.88523 29.680619 49.679332 19.754009 19.608518 -388.88523 0 1676900 -388.88549 -388.88549 1.1890988 1.9318158 -0.033221513 1.668702 -388.88549 0 1677000 -388.88549 -388.88549 1.7245657 0.038521145 2.6648984 2.4702777 -388.88549 0 1677100 -388.8855 -388.8855 0.07648886 0.34598834 -0.50036379 0.38384203 -388.8855 0 1677200 -388.8855 -388.8855 0.071304411 0.31123081 0.19549385 -0.29281143 -388.8855 0 1677300 -388.8855 -388.8855 0.13524145 0.13262754 0.13359528 0.13950152 -388.8855 0 1677400 -388.8855 -388.8855 0.032254597 0.038775118 0.043637017 0.014351655 -388.8855 0 1677500 -388.8855 -388.8855 0.0062673801 0.0077338994 0.0043293924 0.0067388483 -388.8855 0 1677600 -388.8855 -388.8855 0.00088775098 0.00084062236 0.000926713 0.00089591758 -388.8855 0 1677700 -388.8855 -388.8855 2.8146624e-05 3.2622085e-05 3.0333192e-05 2.1484596e-05 -388.8855 0 1677800 -388.8855 -388.8855 5.3401718e-08 1.7726817e-07 1.0181295e-06 -1.0351925e-06 -388.8855 0 1677899 -388.8855 -388.8855 4.694904e-10 5.3327603e-10 2.2915581e-09 -1.416363e-09 -388.8855 0 Loop time of 1.00917 on 1 procs for 1151 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 = -388.875923238 -388.885496152 -388.885496152 Force two-norm initial, final = 1.09167 4.79375e-12 Force max component initial, final = 0.970972 2.72595e-12 Final line search alpha, max atom move = 1 2.72595e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82257 | 0.82257 | 0.82257 | 0.0 | 81.51 Neigh | 0.02651 | 0.02651 | 0.02651 | 0.0 | 2.63 Comm | 0.028756 | 0.028756 | 0.028756 | 0.0 | 2.85 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.12 Other | | 0.1299 | | | 12.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677899 -388.7749 -388.7749 434.76076 308.55942 162.95457 832.76828 -388.7749 0 1677900 -388.77524 -388.77524 -182.6021 -262.37883 -343.2362 57.808744 -388.77524 0 1678000 -388.78517 -388.78517 -18.764853 -64.038824 7.9223518 -0.1780873 -388.78517 0 1678100 -388.78538 -388.78538 2.3698567 4.7200038 1.3516135 1.0379528 -388.78538 0 1678200 -388.78539 -388.78539 1.8133163 -0.14986842 2.8755667 2.7142506 -388.78539 0 1678300 -388.78539 -388.78539 1.5672874 2.4336675 -0.37387143 2.6420661 -388.78539 0 1678400 -388.78539 -388.78539 0.74544164 0.22963671 1.1735656 0.83312261 -388.78539 0 1678500 -388.78539 -388.78539 0.72656821 1.2840958 0.53569573 0.35991311 -388.78539 0 1678600 -388.78539 -388.78539 0.40680405 0.065612125 0.78362633 0.37117369 -388.78539 0 1678700 -388.7854 -388.7854 -0.0017232762 0.018323973 0.0013884623 -0.024882264 -388.7854 0 1678800 -388.7854 -388.7854 -4.8575149e-06 -7.7965847e-06 1.0871394e-05 -1.7647354e-05 -388.7854 0 1678900 -388.7854 -388.7854 -1.9478078e-06 -2.8424316e-06 -1.4761287e-06 -1.524863e-06 -388.7854 0 1678975 -388.7854 -388.7854 -6.4381376e-08 5.6221159e-08 -4.7862387e-08 -2.015029e-07 -388.7854 0 Loop time of 0.791524 on 1 procs for 1076 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.774899121 -388.785395091 -388.785395091 Force two-norm initial, final = 1.12164 2.58415e-10 Force max component initial, final = 0.990688 2.39721e-10 Final line search alpha, max atom move = 1 2.39721e-10 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63812 | 0.63812 | 0.63812 | 0.0 | 80.62 Neigh | 0.041379 | 0.041379 | 0.041379 | 0.0 | 5.23 Comm | 0.027337 | 0.027337 | 0.027337 | 0.0 | 3.45 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.13 Other | | 0.08342 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678975 -388.68988 -388.68988 422.69611 328.44218 152.70154 786.9446 -388.68988 0 1679000 -388.699 -388.699 60.863701 -39.824016 -36.206605 258.62172 -388.699 0 1679100 -388.69995 -388.69995 -2.3094651 -4.3665183 -1.3784916 -1.1833853 -388.69995 0 1679200 -388.69996 -388.69996 -4.5079725 -2.5223769 -3.3734669 -7.6280737 -388.69996 0 1679300 -388.69997 -388.69997 -1.4453924 -0.40814726 -1.0743225 -2.8537075 -388.69997 0 1679400 -388.69997 -388.69997 0.19880952 0.18713186 0.21786535 0.19143134 -388.69997 0 1679500 -388.69997 -388.69997 -0.0051304711 -0.0090335902 -0.015674822 0.0093169988 -388.69997 0 1679600 -388.69997 -388.69997 -0.00043164674 -0.00044983468 -0.00024938943 -0.00059571611 -388.69997 0 1679700 -388.69997 -388.69997 -5.5106203e-07 -1.3066897e-06 -3.7556594e-06 3.409163e-06 -388.69997 0 1679800 -388.69997 -388.69997 9.8819619e-10 5.1945769e-10 -1.9662321e-09 4.411363e-09 -388.69997 0 1679801 -388.69997 -388.69997 -3.6194589e-08 -3.8815881e-08 -4.0144108e-08 -2.9623779e-08 -388.69997 0 Loop time of 0.846067 on 1 procs for 826 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.689877991 -388.699967215 -388.699967215 Force two-norm initial, final = 1.07333 7.59953e-11 Force max component initial, final = 0.936946 4.78386e-11 Final line search alpha, max atom move = 1 4.78386e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67611 | 0.67611 | 0.67611 | 0.0 | 79.91 Neigh | 0.065284 | 0.065284 | 0.065284 | 0.0 | 7.72 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 2.69 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.10 Other | | 0.08086 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679801 -388.62192 -388.62192 357.43941 306.29437 93.945992 672.07786 -388.62192 0 1679900 -388.631 -388.631 41.162153 40.627376 55.249862 27.609221 -388.631 0 1680000 -388.63105 -388.63105 1.4728309 0.42251615 1.9281635 2.0678131 -388.63105 0 1680100 -388.63105 -388.63105 0.0086522271 -0.040198652 0.1414944 -0.07533907 -388.63105 0 1680200 -388.63105 -388.63105 0.0072265708 0.0062987627 0.0083759112 0.0070050385 -388.63105 0 1680300 -388.63105 -388.63105 6.4333036e-07 3.3966285e-05 -7.2781082e-06 -2.4758186e-05 -388.63105 0 1680400 -388.63105 -388.63105 4.853841e-08 5.6539379e-08 -1.7747945e-08 1.068238e-07 -388.63105 0 1680416 -388.63105 -388.63105 6.6677677e-08 6.8475143e-08 6.7607127e-08 6.3950762e-08 -388.63105 0 Loop time of 0.498923 on 1 procs for 615 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621923045 -388.63105475 -388.63105475 Force two-norm initial, final = 0.922114 1.77183e-10 Force max component initial, final = 0.800866 8.16629e-11 Final line search alpha, max atom move = 1 8.16629e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39928 | 0.39928 | 0.39928 | 0.0 | 80.03 Neigh | 0.030612 | 0.030612 | 0.030612 | 0.0 | 6.14 Comm | 0.016798 | 0.016798 | 0.016798 | 0.0 | 3.37 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.13 Other | | 0.05144 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680416 -388.57374 -388.57374 344.33457 353.23478 83.721555 596.04738 -388.57374 0 1680500 -388.58546 -388.58546 -17.456682 -7.2786654 -31.916072 -13.175307 -388.58546 0 1680600 -388.58612 -388.58612 1.7823874 1.0459063 2.5037393 1.7975167 -388.58612 0 1680700 -388.58613 -388.58613 -0.16418839 -0.58216089 0.053512515 0.036083203 -388.58613 0 1680800 -388.58613 -388.58613 0.17842075 0.7309593 -0.2982107 0.10251364 -388.58613 0 1680900 -388.58613 -388.58613 0.056539488 0.050134533 0.063229147 0.056254784 -388.58613 0 1680910 -388.58613 -388.58613 0.00044763682 0.0046102071 -0.0031931623 -7.4134264e-05 -388.58613 0 Loop time of 0.445862 on 1 procs for 494 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57374491 -388.586132098 -388.586132098 Force two-norm initial, final = 0.860145 9.81266e-06 Force max component initial, final = 0.710895 5.50662e-06 Final line search alpha, max atom move = 1 5.50662e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35168 | 0.35168 | 0.35168 | 0.0 | 78.88 Neigh | 0.041766 | 0.041766 | 0.041766 | 0.0 | 9.37 Comm | 0.014218 | 0.014218 | 0.014218 | 0.0 | 3.19 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.12 Other | | 0.03758 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680910 -388.56063 -388.56063 312.57679 380.70753 65.281493 491.74136 -388.56063 0 1681000 -388.57225 -388.57225 -40.961499 -9.0371307 -72.387911 -41.459457 -388.57225 0 1681100 -388.57262 -388.57262 -22.256236 -20.071147 -28.724387 -17.973175 -388.57262 0 1681200 -388.57294 -388.57294 24.65237 19.39955 33.935207 20.622352 -388.57294 0 1681300 -388.573 -388.573 -0.8642241 -1.0293838 0.82170685 -2.3849954 -388.573 0 1681400 -388.573 -388.573 0.17615048 0.014757161 0.56760126 -0.053906982 -388.573 0 1681500 -388.573 -388.573 0.055074213 -0.058214115 0.038788305 0.18464845 -388.573 0 1681600 -388.573 -388.573 0.19419613 0.34492786 0.19208452 0.045575999 -388.573 0 1681700 -388.573 -388.573 -0.00090823529 0.00013432298 0.0012535442 -0.0041125731 -388.573 0 1681800 -388.573 -388.573 -2.6402822e-07 -5.4329049e-06 -9.8682442e-06 1.4509064e-05 -388.573 0 1681882 -388.573 -388.573 -9.2439918e-06 -9.2193383e-06 -8.2650204e-06 -1.0247617e-05 -388.573 0 Loop time of 0.818291 on 1 procs for 972 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.560634842 -388.573001812 -388.573001812 Force two-norm initial, final = 0.764364 1.92845e-08 Force max component initial, final = 0.587376 1.22376e-08 Final line search alpha, max atom move = 1 1.22376e-08 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62542 | 0.62542 | 0.62542 | 0.0 | 76.43 Neigh | 0.075887 | 0.075887 | 0.075887 | 0.0 | 9.27 Comm | 0.033132 | 0.033132 | 0.033132 | 0.0 | 4.05 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.12 Other | | 0.08268 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 194 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681882 -388.57187 -388.57187 258.57847 307.64449 70.056232 398.03468 -388.57187 0 1681900 -388.57545 -388.57545 -296.91997 -465.42102 -321.30444 -104.03446 -388.57545 0 1682000 -388.57729 -388.57729 0.30071134 -0.061367449 -0.25703488 1.2205364 -388.57729 0 1682100 -388.57729 -388.57729 0.47025023 -0.32164049 0.55848353 1.1739076 -388.57729 0 1682200 -388.5773 -388.5773 0.37635054 0.32750638 0.96117453 -0.15962929 -388.5773 0 1682300 -388.5773 -388.5773 -0.43528921 -0.48588509 -0.42783536 -0.39214717 -388.5773 0 1682400 -388.5773 -388.5773 -0.061843541 -0.10991324 -0.034333472 -0.041283916 -388.5773 0 1682500 -388.5773 -388.5773 -0.0034879077 -0.0011209614 -0.00017738602 -0.0091653757 -388.5773 0 1682600 -388.5773 -388.5773 -0.00082724885 -0.0037308129 -0.0050553424 0.0063044088 -388.5773 0 1682623 -388.5773 -388.5773 0.0007746963 -0.0028225725 0.0041963692 0.00095029224 -388.5773 0 Loop time of 0.751088 on 1 procs for 741 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.571872791 -388.577296475 -388.577296475 Force two-norm initial, final = 0.618418 6.28379e-06 Force max component initial, final = 0.476236 5.02727e-06 Final line search alpha, max atom move = 1 5.02727e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62737 | 0.62737 | 0.62737 | 0.0 | 83.53 Neigh | 0.025558 | 0.025558 | 0.025558 | 0.0 | 3.40 Comm | 0.019518 | 0.019518 | 0.019518 | 0.0 | 2.60 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.10 Other | | 0.07769 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682623 -388.58365 -388.58365 140.98499 156.88638 48.023343 218.04525 -388.58365 0 1682700 -388.5849 -388.5849 15.697791 10.265888 11.183418 25.644068 -388.5849 0 1682800 -388.58503 -388.58503 -1.2908916 -3.4979765 -3.2388351 2.8641367 -388.58503 0 1682900 -388.58504 -388.58504 -2.5639873 -1.1883343 -3.0619909 -3.4416367 -388.58504 0 1683000 -388.58504 -388.58504 -0.0028071674 -0.0055005125 0.00031326718 -0.003234257 -388.58504 0 1683100 -388.58504 -388.58504 -2.5334905e-05 2.5653311e-05 0.00010590494 -0.00020756297 -388.58504 0 1683200 -388.58504 -388.58504 1.3248257e-05 2.3537584e-05 2.4673443e-06 1.3739843e-05 -388.58504 0 1683300 -388.58504 -388.58504 -7.706049e-06 -7.9234167e-06 -6.9723234e-06 -8.222407e-06 -388.58504 0 1683400 -388.58504 -388.58504 2.7605624e-08 2.5258414e-08 3.272677e-08 2.4831687e-08 -388.58504 0 1683496 -388.58504 -388.58504 -2.5450264e-09 -4.1224558e-09 -6.1687518e-09 2.6561284e-09 -388.58504 0 Loop time of 0.980724 on 1 procs for 873 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 = -388.583653731 -388.585039995 -388.585039995 Force two-norm initial, final = 0.332375 9.86413e-12 Force max component initial, final = 0.261168 7.39311e-12 Final line search alpha, max atom move = 1 7.39311e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76693 | 0.76693 | 0.76693 | 0.0 | 78.20 Neigh | 0.095425 | 0.095425 | 0.095425 | 0.0 | 9.73 Comm | 0.028596 | 0.028596 | 0.028596 | 0.0 | 2.92 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.09 Other | | 0.08871 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 246 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683496 -388.58798 -388.58798 26.86314 39.812452 13.578263 27.198706 -388.58798 0 1683500 -388.588 -388.588 -2.1604963 25.766285 -39.960417 7.7126435 -388.588 0 1683600 -388.58802 -388.58802 -0.0067028988 -0.096160425 -0.16362592 0.23967765 -388.58802 0 1683700 -388.58802 -388.58802 -0.0026052849 0.036705086 -0.010669642 -0.033851299 -388.58802 0 1683800 -388.58802 -388.58802 -1.5022468e-05 3.55084e-05 -0.000148338 6.7762191e-05 -388.58802 0 1683900 -388.58802 -388.58802 -4.6881832e-08 1.4887287e-06 1.8959758e-06 -3.5253499e-06 -388.58802 0 1684000 -388.58802 -388.58802 -1.9602499e-09 6.219448e-09 -3.8437025e-09 -8.2564952e-09 -388.58802 0 1684100 -388.58802 -388.58802 2.3767476e-09 3.7273211e-09 -2.1655014e-09 5.5684231e-09 -388.58802 0 1684167 -388.58802 -388.58802 -4.2772906e-10 -1.9858381e-12 9.5667605e-11 -1.376869e-09 -388.58802 0 Loop time of 0.662007 on 1 procs for 671 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 = -388.587980481 -388.588021919 -388.588021919 Force two-norm initial, final = 0.0615566 1.78981e-12 Force max component initial, final = 0.0477115 1.6501e-12 Final line search alpha, max atom move = 1 1.6501e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5546 | 0.5546 | 0.5546 | 0.0 | 83.78 Neigh | 0.0038118 | 0.0038118 | 0.0038118 | 0.0 | 0.58 Comm | 0.015292 | 0.015292 | 0.015292 | 0.0 | 2.31 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.08751 | | | 13.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1684167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684167 -388.58459 -388.58459 -68.888126 -58.84738 -23.66068 -124.15632 -388.58459 0 1684200 -388.58485 -388.58485 8.7779997 4.2494429 13.837393 8.2471629 -388.58485 0 1684300 -388.5849 -388.5849 0.36494248 0.40690408 0.64406667 0.043856672 -388.5849 0 1684400 -388.5849 -388.5849 0.43093192 0.48826062 0.81616217 -0.011627037 -388.5849 0 1684500 -388.5849 -388.5849 0.19860398 0.028362132 0.49561493 0.071834866 -388.5849 0 1684600 -388.5849 -388.5849 -0.00011212944 -0.001226889 -0.00028424815 0.0011747488 -388.5849 0 1684700 -388.5849 -388.5849 4.1304745e-07 8.1111501e-06 -1.1148221e-06 -5.7571856e-06 -388.5849 0 1684800 -388.5849 -388.5849 -1.0923704e-06 -7.9529427e-07 -2.3637384e-06 -1.1807843e-07 -388.5849 0 1684900 -388.5849 -388.5849 -1.714499e-08 -2.9329146e-08 -3.4549685e-09 -1.8650855e-08 -388.5849 0 1684957 -388.5849 -388.5849 -1.1434532e-10 -8.0230126e-10 -4.7198808e-10 9.3125337e-10 -388.5849 0 Loop time of 0.722169 on 1 procs for 790 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.584585714 -388.584897813 -388.584897813 Force two-norm initial, final = 0.169351 3.49762e-12 Force max component initial, final = 0.148802 1.11611e-12 Final line search alpha, max atom move = 1 1.11611e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5907 | 0.5907 | 0.5907 | 0.0 | 81.80 Neigh | 0.016333 | 0.016333 | 0.016333 | 0.0 | 2.26 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 2.78 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.11 Other | | 0.09407 | | | 13.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684957 -388.57629 -388.57629 -161.58785 -172.2564 -55.071923 -257.43521 -388.57629 0 1685000 -388.57785 -388.57785 6.1159485 3.9303165 7.9822128 6.4353163 -388.57785 0 1685100 -388.57806 -388.57806 -3.3690856 -6.30262 -2.3656622 -1.4389747 -388.57806 0 1685200 -388.57806 -388.57806 -0.38983223 -0.19494429 -0.82324971 -0.15130267 -388.57806 0 1685300 -388.57806 -388.57806 -0.22312642 -0.38486637 -0.16295547 -0.12155741 -388.57806 0 1685400 -388.57806 -388.57806 3.5901868e-05 0.0033499083 -0.0048403675 0.0015981648 -388.57806 0 1685500 -388.57806 -388.57806 8.701994e-05 -0.0012303425 0.0031921796 -0.0017007773 -388.57806 0 1685600 -388.57806 -388.57806 1.4014548e-05 -0.00024021954 -4.3586493e-05 0.00032584968 -388.57806 0 1685700 -388.57806 -388.57806 -3.4319735e-06 0.00023248508 -0.00020593215 -3.6848857e-05 -388.57806 0 1685800 -388.57806 -388.57806 -8.5480852e-08 3.3834998e-07 -1.4591478e-07 -4.4887775e-07 -388.57806 0 1685900 -388.57806 -388.57806 1.7465503e-08 1.8563857e-08 1.9732885e-08 1.4099766e-08 -388.57806 0 1685958 -388.57806 -388.57806 1.1595202e-08 1.1920195e-08 1.3095196e-08 9.7702149e-09 -388.57806 0 Loop time of 0.791211 on 1 procs for 1001 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 = -388.576288707 -388.578063037 -388.578063037 Force two-norm initial, final = 0.382772 2.42725e-11 Force max component initial, final = 0.308465 1.56807e-11 Final line search alpha, max atom move = 1 1.56807e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66694 | 0.66694 | 0.66694 | 0.0 | 84.29 Neigh | 0.017626 | 0.017626 | 0.017626 | 0.0 | 2.23 Comm | 0.024802 | 0.024802 | 0.024802 | 0.0 | 3.13 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.13 Other | | 0.08064 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685958 -388.57105 -388.57105 -263.0765 -307.52462 -82.348996 -399.35587 -388.57105 0 1686000 -388.57535 -388.57535 -86.830247 -152.24432 10.999971 -119.24639 -388.57535 0 1686100 -388.57628 -388.57628 0.90406481 1.4937104 0.18390855 1.0345755 -388.57628 0 1686200 -388.57629 -388.57629 -0.35153842 -0.44443107 -0.1636959 -0.4464883 -388.57629 0 1686300 -388.57629 -388.57629 -0.8395978 -1.0459074 0.11607708 -1.5889631 -388.57629 0 1686400 -388.57629 -388.57629 -0.48063245 -0.29617919 -1.443729 0.29801081 -388.57629 0 1686500 -388.57629 -388.57629 -0.034342037 0.054592256 -0.063428007 -0.094190361 -388.57629 0 1686600 -388.57629 -388.57629 -0.10237281 -0.069379001 -0.14179204 -0.095947385 -388.57629 0 1686700 -388.57629 -388.57629 -0.30193146 -0.19273578 -0.14726908 -0.56578951 -388.57629 0 1686800 -388.57629 -388.57629 0.0083705777 0.0058789205 0.0098716737 0.0093611388 -388.57629 0 1686822 -388.57629 -388.57629 0.00020433019 0.0003021453 4.5121971e-05 0.00026572329 -388.57629 0 Loop time of 0.953009 on 1 procs for 864 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.57105212 -388.576293793 -388.576293793 Force two-norm initial, final = 0.621373 1.84408e-06 Force max component initial, final = 0.478235 4.54778e-07 Final line search alpha, max atom move = 1 4.54778e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77693 | 0.77693 | 0.77693 | 0.0 | 81.52 Neigh | 0.041133 | 0.041133 | 0.041133 | 0.0 | 4.32 Comm | 0.034717 | 0.034717 | 0.034717 | 0.0 | 3.64 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.10 Other | | 0.09915 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686822 -388.58212 -388.58212 -340.72104 -385.77106 -93.29928 -543.09279 -388.58212 0 1686900 -388.59412 -388.59412 16.943533 16.795667 17.907468 16.127464 -388.59412 0 1687000 -388.59475 -388.59475 5.9952371 7.7666669 3.2653589 6.9536853 -388.59475 0 1687100 -388.59478 -388.59478 2.1293509 7.1850865 0.89945553 -1.6964894 -388.59478 0 1687200 -388.59479 -388.59479 2.2000595 3.1334534 2.4596295 1.0070956 -388.59479 0 1687300 -388.59479 -388.59479 0.33196422 0.27696557 0.29192718 0.4269999 -388.59479 0 1687400 -388.59479 -388.59479 0.11427932 -0.051827997 0.35018033 0.04448562 -388.59479 0 1687500 -388.59479 -388.59479 0.051428177 0.028470908 0.069333742 0.056479882 -388.59479 0 1687600 -388.59479 -388.59479 -0.0030753055 -0.0019339584 -0.0032822546 -0.0040097035 -388.59479 0 1687700 -388.59479 -388.59479 0.00016268339 0.0015196068 9.5567163e-05 -0.0011271238 -388.59479 0 1687799 -388.59479 -388.59479 -4.419216e-07 -8.8867194e-06 1.5427321e-06 6.0182225e-06 -388.59479 0 Loop time of 0.783146 on 1 procs for 977 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.58211549 -388.594790472 -388.594790472 Force two-norm initial, final = 0.819138 1.3091e-08 Force max component initial, final = 0.649646 1.06126e-08 Final line search alpha, max atom move = 1 1.06126e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62933 | 0.62933 | 0.62933 | 0.0 | 80.36 Neigh | 0.040141 | 0.040141 | 0.040141 | 0.0 | 5.13 Comm | 0.026347 | 0.026347 | 0.026347 | 0.0 | 3.36 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.13 Other | | 0.08611 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 105 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687799 -388.6302 -388.6302 -345.60584 -362.64516 -97.819936 -576.35242 -388.6302 0 1687800 -388.63038 -388.63038 87.27311 82.443235 252.61655 -73.240455 -388.63038 0 1687900 -388.64428 -388.64428 -100.32418 -170.17844 -71.952851 -58.841239 -388.64428 0 1688000 -388.64452 -388.64452 2.3202896 3.5813055 4.2373958 -0.85783233 -388.64452 0 1688100 -388.64453 -388.64453 0.88871981 1.717058 1.859509 -0.91040759 -388.64453 0 1688200 -388.64454 -388.64454 0.11442365 -0.449393 -0.28452747 1.0771914 -388.64454 0 1688300 -388.64454 -388.64454 0.0027628268 0.0060663114 0.00074033779 0.0014818312 -388.64454 0 1688400 -388.64454 -388.64454 -1.7124405e-05 6.5290422e-06 -2.0570309e-05 -3.7331948e-05 -388.64454 0 1688500 -388.64454 -388.64454 -1.177964e-06 -3.4105335e-06 -3.171947e-06 3.0485885e-06 -388.64454 0 1688600 -388.64454 -388.64454 -2.8035578e-09 -1.8950923e-09 -5.4713281e-09 -1.0442531e-09 -388.64454 0 1688700 -388.64454 -388.64454 7.752644e-09 4.3050797e-09 6.8423256e-09 1.2110527e-08 -388.64454 0 1688731 -388.64454 -388.64454 1.5188414e-09 1.217839e-09 3.4898087e-09 -1.5112337e-10 -388.64454 0 Loop time of 0.991585 on 1 procs for 932 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630199862 -388.644536255 -388.644536255 Force two-norm initial, final = 0.843918 5.92763e-12 Force max component initial, final = 0.688232 4.16018e-12 Final line search alpha, max atom move = 1 4.16018e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79266 | 0.79266 | 0.79266 | 0.0 | 79.94 Neigh | 0.063528 | 0.063528 | 0.063528 | 0.0 | 6.41 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 2.37 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.024895 | 0.024895 | 0.024895 | 0.0 | 2.51 Other | | 0.08678 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 101 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688731 -388.70736 -388.70736 -345.10695 -299.97652 -110.34843 -624.99589 -388.70736 0 1688800 -388.71657 -388.71657 2.4140424 11.075971 -5.8520155 2.0181721 -388.71657 0 1688900 -388.71708 -388.71708 5.0595784 5.2243979 8.8478122 1.1065251 -388.71708 0 1689000 -388.71709 -388.71709 0.76843206 1.1734832 0.58845568 0.54335735 -388.71709 0 1689100 -388.71709 -388.71709 -0.011272785 -1.3625491 -1.8914435 3.2201743 -388.71709 0 1689200 -388.71709 -388.71709 -0.12108498 -0.031928931 -0.16741934 -0.16390668 -388.71709 0 1689300 -388.71709 -388.71709 -0.10726669 0.022706431 -0.32339037 -0.021116139 -388.71709 0 1689400 -388.71709 -388.71709 -0.10123603 -0.10697648 -0.10342733 -0.093304269 -388.71709 0 1689500 -388.71709 -388.71709 -0.11246634 -0.12263455 -0.10013431 -0.11463016 -388.71709 0 1689600 -388.71709 -388.71709 5.4718186e-05 -0.00026204418 4.8575351e-06 0.00042134121 -388.71709 0 1689700 -388.71709 -388.71709 0.00013289406 6.6143962e-05 0.00015633628 0.00017620195 -388.71709 0 1689730 -388.71709 -388.71709 -6.8775154e-06 -9.9389905e-06 -7.09731e-06 -3.5962457e-06 -388.71709 0 Loop time of 0.770905 on 1 procs for 999 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 = -388.70735689 -388.717088379 -388.717088379 Force two-norm initial, final = 0.866243 2.85499e-08 Force max component initial, final = 0.745289 1.18414e-08 Final line search alpha, max atom move = 1 1.18414e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61992 | 0.61992 | 0.61992 | 0.0 | 80.41 Neigh | 0.041083 | 0.041083 | 0.041083 | 0.0 | 5.33 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 3.47 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.14 Other | | 0.08191 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 107 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689730 -388.79625 -388.79625 -411.51158 -328.3241 -165.03714 -741.1735 -388.79625 0 1689800 -388.80687 -388.80687 -19.680342 -29.645265 -25.17413 -4.2216317 -388.80687 0 1689900 -388.80718 -388.80718 5.4162224 2.2922353 9.8623267 4.0941052 -388.80718 0 1690000 -388.8072 -388.8072 4.5778672 10.260393 2.1326928 1.3405162 -388.8072 0 1690100 -388.80724 -388.80724 -1.4719358 -1.4602551 -1.5997251 -1.3558271 -388.80724 0 1690200 -388.80724 -388.80724 -1.9042115 -2.3582217 -1.199518 -2.1548947 -388.80724 0 1690300 -388.80725 -388.80725 -0.04077113 1.0255505 -0.39661904 -0.75124482 -388.80725 0 1690400 -388.80725 -388.80725 0.55274032 0.62223363 0.31171782 0.72426952 -388.80725 0 1690500 -388.80725 -388.80725 0.00079709523 0.0011349529 0.0015700099 -0.00031367711 -388.80725 0 1690600 -388.80725 -388.80725 5.2883598e-07 -1.9434668e-05 2.6537368e-05 -5.516192e-06 -388.80725 0 1690652 -388.80725 -388.80725 -1.2357408e-05 2.7073219e-05 -2.7636963e-05 -3.6508479e-05 -388.80725 0 Loop time of 1.10893 on 1 procs for 922 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 = -388.796248766 -388.807245906 -388.807245906 Force two-norm initial, final = 1.02077 6.35068e-08 Force max component initial, final = 0.883038 4.3497e-08 Final line search alpha, max atom move = 1 4.3497e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80169 | 0.80169 | 0.80169 | 0.0 | 72.29 Neigh | 0.12259 | 0.12259 | 0.12259 | 0.0 | 11.05 Comm | 0.044982 | 0.044982 | 0.044982 | 0.0 | 4.06 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.09 Other | | 0.1384 | | | 12.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14590 ave 14590 max 14590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14590 Ave neighs/atom = 125.776 Neighbor list builds = 186 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690652 -388.90325 -388.90325 -455.40067 -326.83238 -162.51108 -876.85856 -388.90325 0 1690700 -388.9143 -388.9143 -31.157776 35.819516 -48.500071 -80.792773 -388.9143 0 1690800 -388.91499 -388.91499 -17.739695 -22.91266 -12.305798 -18.000627 -388.91499 0 1690900 -388.91507 -388.91507 -4.5229828 -5.4396535 -1.0215743 -7.1077206 -388.91507 0 1691000 -388.91511 -388.91511 -5.1370251 -3.522799 -3.8703322 -8.0179441 -388.91511 0 1691100 -388.91513 -388.91513 -0.81886656 -1.5503558 0.47636362 -1.3826075 -388.91513 0 1691200 -388.91513 -388.91513 -0.79258594 0.10870335 -1.2769419 -1.2095192 -388.91513 0 1691300 -388.91513 -388.91513 -0.6531888 -0.83133861 -1.1910822 0.062854366 -388.91513 0 1691400 -388.91513 -388.91513 0.69261916 0.735336 0.72531752 0.61720396 -388.91513 0 1691429 -388.91513 -388.91513 0.0039837745 0.011865026 0.0013470574 -0.0012607603 -388.91513 0 Loop time of 0.715903 on 1 procs for 777 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.903251893 -388.915132538 -388.915132538 Force two-norm initial, final = 1.1697 1.57187e-05 Force max component initial, final = 1.04372 1.41098e-05 Final line search alpha, max atom move = 1 1.41098e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52192 | 0.52192 | 0.52192 | 0.0 | 72.90 Neigh | 0.094803 | 0.094803 | 0.094803 | 0.0 | 13.24 Comm | 0.027344 | 0.027344 | 0.027344 | 0.0 | 3.82 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.12 Other | | 0.07077 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691429 -389.02342 -389.02342 -457.12266 -302.17255 -141.34259 -927.85284 -389.02342 0 1691500 -389.03479 -389.03479 19.211281 -3.6178345 8.485079 52.766599 -389.03479 0 1691600 -389.03489 -389.03489 4.3472988 7.8857269 9.2908261 -4.1346567 -389.03489 0 1691700 -389.03493 -389.03493 5.997698 -0.18537604 0.96404644 17.214423 -389.03493 0 1691800 -389.035 -389.035 10.569717 11.573516 9.85968 10.275955 -389.035 0 1691900 -389.03501 -389.03501 0.063899939 0.13448919 -0.055296612 0.11250724 -389.03501 0 1692000 -389.03501 -389.03501 0.037813805 0.023979263 0.032894196 0.056567955 -389.03501 0 1692100 -389.03501 -389.03501 2.8409208e-06 0.00012625548 -9.9382886e-05 -1.8349834e-05 -389.03501 0 1692200 -389.03501 -389.03501 3.9696287e-07 1.2736865e-06 7.4915912e-07 -8.3195696e-07 -389.03501 0 1692300 -389.03501 -389.03501 -7.17123e-10 -2.2534602e-09 -7.4561712e-10 8.4770838e-10 -389.03501 0 Loop time of 0.815477 on 1 procs for 871 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023420902 -389.035014292 -389.035014292 Force two-norm initial, final = 1.21403 5.04049e-12 Force max component initial, final = 1.10344 2.67747e-12 Final line search alpha, max atom move = 1 2.67747e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5701 | 0.5701 | 0.5701 | 0.0 | 69.91 Neigh | 0.12987 | 0.12987 | 0.12987 | 0.0 | 15.93 Comm | 0.032011 | 0.032011 | 0.032011 | 0.0 | 3.93 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.12 Other | | 0.08232 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 304 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692300 -389.14844 -389.14844 -427.04806 -245.14974 -112.07231 -923.92214 -389.14844 0 1692400 -389.15894 -389.15894 5.385935 3.538887 6.7359152 5.8830028 -389.15894 0 1692500 -389.15897 -389.15897 -0.048768347 -0.67169997 -1.3100263 1.8354212 -389.15897 0 1692600 -389.15897 -389.15897 0.016549519 0.18527905 0.118762 -0.2543925 -389.15897 0 1692700 -389.15897 -389.15897 -1.6403714e-06 -7.1225664e-05 6.6594154e-05 -2.8960369e-07 -389.15897 0 1692733 -389.15897 -389.15897 1.5704083e-06 -0.00011867039 6.4259853e-05 5.912176e-05 -389.15897 0 Loop time of 0.465615 on 1 procs for 433 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.148440101 -389.158966271 -389.158966271 Force two-norm initial, final = 1.18592 2.25118e-07 Force max component initial, final = 1.09788 1.40894e-07 Final line search alpha, max atom move = 1 1.40894e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37318 | 0.37318 | 0.37318 | 0.0 | 80.15 Neigh | 0.026927 | 0.026927 | 0.026927 | 0.0 | 5.78 Comm | 0.017296 | 0.017296 | 0.017296 | 0.0 | 3.71 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.04764 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 74 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692733 -389.26884 -389.26884 -364.27528 -169.85499 -100.87118 -822.09969 -389.26884 0 1692800 -389.27689 -389.27689 -2.2664842 4.472393 -4.7617438 -6.5101019 -389.27689 0 1692900 -389.27703 -389.27703 0.6874385 0.76936328 0.75006641 0.54288579 -389.27703 0 1693000 -389.27703 -389.27703 0.15818035 -0.14365711 0.22588892 0.39230923 -389.27703 0 1693100 -389.27703 -389.27703 -0.0044505482 -0.0017226243 0.0094462684 -0.021075289 -389.27703 0 1693200 -389.27703 -389.27703 -0.00075238188 -0.00081772254 -0.00079558173 -0.00064384138 -389.27703 0 1693300 -389.27703 -389.27703 -8.0239341e-06 -1.405133e-05 7.7903843e-06 -1.7810857e-05 -389.27703 0 1693400 -389.27703 -389.27703 2.3374957e-07 3.0590264e-07 4.8609335e-07 -9.0747278e-08 -389.27703 0 1693500 -389.27703 -389.27703 -2.103359e-09 -3.2728818e-08 -7.3381057e-09 3.3756847e-08 -389.27703 0 Loop time of 0.728694 on 1 procs for 767 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268839599 -389.277031281 -389.277031281 Force two-norm initial, final = 1.04542 5.87038e-11 Force max component initial, final = 0.976213 4.00938e-11 Final line search alpha, max atom move = 1 4.00938e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57422 | 0.57422 | 0.57422 | 0.0 | 78.80 Neigh | 0.025676 | 0.025676 | 0.025676 | 0.0 | 3.52 Comm | 0.046233 | 0.046233 | 0.046233 | 0.0 | 6.34 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.12 Other | | 0.08157 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 62 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693500 -389.37209 -389.37209 -270.07608 -65.232578 -77.435082 -667.56058 -389.37209 0 1693600 -389.37757 -389.37757 -11.968319 -16.453334 -13.089673 -6.3619493 -389.37757 0 1693700 -389.37759 -389.37759 3.880026 7.628912 1.9660887 2.0450772 -389.37759 0 1693800 -389.3776 -389.3776 2.708178 2.9157775 4.0488561 1.1599005 -389.3776 0 1693900 -389.37761 -389.37761 -0.050677546 0.54763923 -0.62986215 -0.069809711 -389.37761 0 1694000 -389.37761 -389.37761 0.16863481 0.16762403 0.066232785 0.27204761 -389.37761 0 1694100 -389.37761 -389.37761 0.11554618 0.074536601 0.14829833 0.1238036 -389.37761 0 1694200 -389.37761 -389.37761 0.030192525 0.040950794 0.036517574 0.013109209 -389.37761 0 1694300 -389.37761 -389.37761 1.4424834e-05 7.6575788e-05 6.4299812e-05 -9.7601097e-05 -389.37761 0 1694400 -389.37761 -389.37761 1.2123545e-05 1.2575303e-05 1.1702268e-05 1.2093065e-05 -389.37761 0 1694500 -389.37761 -389.37761 3.4369113e-07 1.519071e-07 2.1921496e-07 6.5995133e-07 -389.37761 0 1694501 -389.37761 -389.37761 1.0868466e-06 2.5658327e-06 2.2730165e-06 -1.5783092e-06 -389.37761 0 Loop time of 0.990752 on 1 procs for 1001 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372090563 -389.377606302 -389.377606302 Force two-norm initial, final = 0.837679 4.49658e-09 Force max component initial, final = 0.792286 3.04324e-09 Final line search alpha, max atom move = 1 3.04324e-09 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81694 | 0.81694 | 0.81694 | 0.0 | 82.46 Neigh | 0.0365 | 0.0365 | 0.0365 | 0.0 | 3.68 Comm | 0.032182 | 0.032182 | 0.032182 | 0.0 | 3.25 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.12 Other | | 0.1037 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694501 -389.44767 -389.44767 -174.31948 19.410576 -55.007514 -487.36151 -389.44767 0 1694600 -389.4508 -389.4508 0.43323266 -0.57916575 1.2416655 0.63719828 -389.4508 0 1694700 -389.45081 -389.45081 1.2027743 -0.83308626 1.1249462 3.3164631 -389.45081 0 1694800 -389.45081 -389.45081 0.21027948 0.55023677 -0.026705425 0.10730709 -389.45081 0 1694900 -389.45081 -389.45081 0.0037045748 0.0037491732 0.0025785397 0.0047860113 -389.45081 0 1695000 -389.45081 -389.45081 0.0012559866 0.00039384866 0.0020613202 0.001312791 -389.45081 0 1695100 -389.45081 -389.45081 3.6777533e-06 -9.259479e-06 6.5227326e-06 1.3770006e-05 -389.45081 0 1695200 -389.45081 -389.45081 -8.9923015e-09 4.6617154e-10 -4.9372953e-08 2.1929877e-08 -389.45081 0 1695230 -389.45081 -389.45081 -3.5649952e-10 -1.9974834e-09 -1.8513013e-09 2.7792861e-09 -389.45081 0 Loop time of 1.03005 on 1 procs for 729 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44767447 -389.450808083 -389.450808083 Force two-norm initial, final = 0.610277 9.0756e-12 Force max component initial, final = 0.578209 3.2982e-12 Final line search alpha, max atom move = 1 3.2982e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81566 | 0.81566 | 0.81566 | 0.0 | 79.19 Neigh | 0.033123 | 0.033123 | 0.033123 | 0.0 | 3.22 Comm | 0.081249 | 0.081249 | 0.081249 | 0.0 | 7.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.07 Other | | 0.09913 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695230 -389.49029 -389.49029 -81.783072 39.132514 -12.743985 -271.73775 -389.49029 0 1695300 -389.4912 -389.4912 11.249619 8.6869422 12.970915 12.091001 -389.4912 0 1695400 -389.49121 -389.49121 -0.7643739 -0.55030497 -0.9712395 -0.77157722 -389.49121 0 1695500 -389.49121 -389.49121 0.020451773 0.057965668 -0.030838473 0.034228124 -389.49121 0 1695600 -389.49121 -389.49121 -0.17253765 -0.21139682 -0.23155738 -0.074658765 -389.49121 0 1695700 -389.49121 -389.49121 0.0053151646 0.009746395 -0.003561474 0.0097605727 -389.49121 0 1695800 -389.49121 -389.49121 -1.0834168e-06 1.506139e-05 2.8856648e-06 -2.1197305e-05 -389.49121 0 1695852 -389.49121 -389.49121 4.3872767e-07 8.4395008e-06 -2.4163388e-06 -4.7069789e-06 -389.49121 0 Loop time of 0.700784 on 1 procs for 622 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.490288743 -389.491208869 -389.491208869 Force two-norm initial, final = 0.340863 1.51554e-08 Force max component initial, final = 0.322316 1.00075e-08 Final line search alpha, max atom move = 1 1.00075e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56086 | 0.56086 | 0.56086 | 0.0 | 80.03 Neigh | 0.025216 | 0.025216 | 0.025216 | 0.0 | 3.60 Comm | 0.015589 | 0.015589 | 0.015589 | 0.0 | 2.22 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.016304 | 0.016304 | 0.016304 | 0.0 | 2.33 Other | | 0.0827 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695852 -389.49753 -389.49753 49.507353 56.706179 46.804306 45.011575 -389.49753 0 1695900 -389.49756 -389.49756 -0.96898647 0.13065184 -2.1460528 -0.89155841 -389.49756 0 1696000 -389.49757 -389.49757 -0.64860207 -1.1486603 -0.7306837 -0.06646218 -389.49757 0 1696100 -389.49757 -389.49757 -0.43928342 -0.56289859 -0.73315541 -0.02179627 -389.49757 0 1696200 -389.49757 -389.49757 -0.16372084 0.026004293 -0.21855033 -0.29861649 -389.49757 0 1696300 -389.49757 -389.49757 0.00033158596 0.013254861 -0.012872268 0.00061216475 -389.49757 0 1696342 -389.49757 -389.49757 1.5478565e-05 5.0344463e-05 -6.4172838e-06 2.5085164e-06 -389.49757 0 Loop time of 0.362442 on 1 procs for 490 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497529942 -389.497565425 -389.497565425 Force two-norm initial, final = 0.104405 3.61739e-07 Force max component initial, final = 0.067254 9.44532e-08 Final line search alpha, max atom move = 1 9.44532e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30484 | 0.30484 | 0.30484 | 0.0 | 84.11 Neigh | 0.0046365 | 0.0046365 | 0.0046365 | 0.0 | 1.28 Comm | 0.011869 | 0.011869 | 0.011869 | 0.0 | 3.27 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.04 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.22 Other | | 0.04013 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1696342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696342 -389.47535 -389.47535 139.95775 61.354487 84.490391 274.02837 -389.47535 0 1696400 -389.4764 -389.4764 -1.9802551 -0.79705578 -5.3170634 0.17335386 -389.4764 0 1696500 -389.47641 -389.47641 -0.33443702 0.29741238 -0.52985109 -0.77087235 -389.47641 0 1696600 -389.47641 -389.47641 -0.19628221 -0.4068567 0.26348524 -0.44547516 -389.47641 0 1696700 -389.47641 -389.47641 -0.00096985377 -0.0037390998 -0.020152159 0.020981697 -389.47641 0 1696800 -389.47641 -389.47641 5.7293777e-05 -0.001875323 -0.00078136377 0.0028285681 -389.47641 0 1696900 -389.47641 -389.47641 2.4019215e-06 -1.2517684e-05 6.030331e-06 1.3693118e-05 -389.47641 0 1697000 -389.47641 -389.47641 9.0770881e-08 -1.2940733e-08 6.3800306e-08 2.2145307e-07 -389.47641 0 1697100 -389.47641 -389.47641 3.8045284e-08 6.4277027e-08 4.167503e-08 8.1837949e-09 -389.47641 0 1697163 -389.47641 -389.47641 -6.186171e-10 2.1442021e-11 -8.3984052e-10 -1.0374528e-09 -389.47641 0 Loop time of 0.818554 on 1 procs for 821 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475353936 -389.476413838 -389.476413838 Force two-norm initial, final = 0.366764 5.19258e-12 Force max component initial, final = 0.32502 1.34302e-12 Final line search alpha, max atom move = 1 1.34302e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67426 | 0.67426 | 0.67426 | 0.0 | 82.37 Neigh | 0.016929 | 0.016929 | 0.016929 | 0.0 | 2.07 Comm | 0.047081 | 0.047081 | 0.047081 | 0.0 | 5.75 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.11 Other | | 0.07924 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697163 -389.43484 -389.43484 137.8235 -10.787739 92.779338 331.47891 -389.43484 0 1697200 -389.43616 -389.43616 20.45389 1.8598883 35.777506 23.724274 -389.43616 0 1697300 -389.43622 -389.43622 1.4230145 1.0241924 2.0895685 1.1552825 -389.43622 0 1697400 -389.43622 -389.43622 1.2631083 0.68258411 1.7202711 1.3864697 -389.43622 0 1697500 -389.43622 -389.43622 0.28482303 0.15485316 0.3501646 0.34945132 -389.43622 0 1697600 -389.43622 -389.43622 -0.045577173 -0.06032922 0.0026405823 -0.079042881 -389.43622 0 1697643 -389.43622 -389.43622 0.031694469 0.03139005 0.024235259 0.039458099 -389.43622 0 Loop time of 0.618949 on 1 procs for 480 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 = -389.434839893 -389.436216647 -389.436216647 Force two-norm initial, final = 0.429095 6.66186e-05 Force max component initial, final = 0.393227 4.68031e-05 Final line search alpha, max atom move = 1 4.68031e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51936 | 0.51936 | 0.51936 | 0.0 | 83.91 Neigh | 0.016981 | 0.016981 | 0.016981 | 0.0 | 2.74 Comm | 0.028393 | 0.028393 | 0.028393 | 0.0 | 4.59 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.08 Other | | 0.0536 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14664 ave 14664 max 14664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14664 Ave neighs/atom = 126.414 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697643 -389.38361 -389.38361 109.94315 -78.606526 75.79198 332.644 -389.38361 0 1697700 -389.3849 -389.3849 -0.54309712 0.70310436 -1.0806673 -1.2517284 -389.3849 0 1697800 -389.38491 -389.38491 0.27762388 1.3589184 -0.40062429 -0.12542252 -389.38491 0 1697900 -389.38491 -389.38491 0.00081130484 0.0010369919 0.0019346239 -0.00053770134 -389.38491 0 1698000 -389.38491 -389.38491 2.1598347e-06 -1.1784762e-05 4.6408243e-05 -2.8143976e-05 -389.38491 0 1698100 -389.38491 -389.38491 -1.6146649e-08 -3.9134224e-07 3.3509606e-07 7.8062342e-09 -389.38491 0 1698200 -389.38491 -389.38491 -3.0418619e-09 -1.1482466e-08 -2.7643208e-08 3.0000088e-08 -389.38491 0 1698262 -389.38491 -389.38491 4.7644877e-09 8.4845886e-09 2.7760744e-09 3.0328002e-09 -389.38491 0 Loop time of 0.455236 on 1 procs for 619 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383608282 -389.384913611 -389.384913611 Force two-norm initial, final = 0.434331 1.29439e-11 Force max component initial, final = 0.394674 1.00698e-11 Final line search alpha, max atom move = 1 1.00698e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36967 | 0.36967 | 0.36967 | 0.0 | 81.20 Neigh | 0.016756 | 0.016756 | 0.016756 | 0.0 | 3.68 Comm | 0.016268 | 0.016268 | 0.016268 | 0.0 | 3.57 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.16 Other | | 0.05169 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 42 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 : 1698262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698262 -389.32866 -389.32866 81.831285 -117.21367 55.212613 307.49491 -389.32866 0 1698300 -389.32969 -389.32969 0.25640626 1.0398709 0.095665123 -0.3663172 -389.32969 0 1698400 -389.32973 -389.32973 0.99647535 -0.35121598 2.3935249 0.94711708 -389.32973 0 1698500 -389.32973 -389.32973 1.659514 2.687075 2.8418163 -0.55034921 -389.32973 0 1698600 -389.32973 -389.32973 1.4403519 2.8512208 1.4869764 -0.017141366 -389.32973 0 1698700 -389.32973 -389.32973 -0.028152653 -0.016497729 -0.049087857 -0.018872374 -389.32973 0 1698714 -389.32973 -389.32973 -0.019021229 0.040153587 -0.057438056 -0.039779218 -389.32973 0 Loop time of 0.341561 on 1 procs for 452 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32865541 -389.32972973 -389.32972973 Force two-norm initial, final = 0.411886 9.60903e-05 Force max component initial, final = 0.364882 6.81655e-05 Final line search alpha, max atom move = 1 6.81655e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26417 | 0.26417 | 0.26417 | 0.0 | 77.34 Neigh | 0.018452 | 0.018452 | 0.018452 | 0.0 | 5.40 Comm | 0.01162 | 0.01162 | 0.01162 | 0.0 | 3.40 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.03 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.14 Other | | 0.04677 | | | 13.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698714 -389.38577 -389.38577 -110.19772 -23.827168 29.829251 -336.59524 -389.38577 0 1698800 -389.38714 -389.38714 0.12503445 -0.85961398 -2.2686416 3.5033589 -389.38714 0 1698900 -389.38715 -389.38715 0.032033074 -0.028034907 0.03626329 0.08787084 -389.38715 0 1699000 -389.38715 -389.38715 0.025107768 0.0076753575 0.030633202 0.037014743 -389.38715 0 1699100 -389.38715 -389.38715 -0.1010812 -0.14729703 -0.082451997 -0.073494558 -389.38715 0 1699161 -389.38715 -389.38715 -0.003008102 -0.0012729304 -0.0039009806 -0.003850395 -389.38715 0 Loop time of 0.485038 on 1 procs for 447 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3857722 -389.387152863 -389.387152863 Force two-norm initial, final = 0.420844 6.94215e-06 Force max component initial, final = 0.399454 4.62787e-06 Final line search alpha, max atom move = 1 4.62787e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4176 | 0.4176 | 0.4176 | 0.0 | 86.10 Neigh | 0.019588 | 0.019588 | 0.019588 | 0.0 | 4.04 Comm | 0.011831 | 0.011831 | 0.011831 | 0.0 | 2.44 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.10 Other | | 0.03548 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699161 -389.33926 -389.33926 48.884557 -112.95836 22.204169 237.40786 -389.33926 0 1699200 -389.33984 -389.33984 4.268148 5.1792972 2.8503238 4.7748229 -389.33984 0 1699300 -389.33986 -389.33986 -0.46346589 -1.047314 -0.14706242 -0.19602127 -389.33986 0 1699400 -389.33986 -389.33986 -0.44668688 -0.49543824 0.071063535 -0.91568592 -389.33986 0 1699500 -389.33986 -389.33986 -0.19049414 0.033598779 -0.25506333 -0.35001787 -389.33986 0 1699600 -389.33986 -389.33986 0.0015025112 0.0097404596 0.020896515 -0.026129441 -389.33986 0 1699700 -389.33986 -389.33986 1.2849553e-05 -7.8070944e-05 4.7412792e-05 6.9206809e-05 -389.33986 0 1699800 -389.33986 -389.33986 -8.0327504e-07 1.6890505e-06 1.0404865e-06 -5.1393621e-06 -389.33986 0 1699900 -389.33986 -389.33986 -1.8788716e-08 -3.8640242e-08 -2.6582717e-08 8.8568106e-09 -389.33986 0 1699949 -389.33986 -389.33986 -4.2851986e-09 -5.055495e-09 -4.0104011e-09 -3.7896996e-09 -389.33986 0 Loop time of 0.69339 on 1 procs for 788 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339259114 -389.339861528 -389.339861528 Force two-norm initial, final = 0.32392 1.15756e-11 Force max component initial, final = 0.281703 6.00001e-12 Final line search alpha, max atom move = 1 6.00001e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57283 | 0.57283 | 0.57283 | 0.0 | 82.61 Neigh | 0.028039 | 0.028039 | 0.028039 | 0.0 | 4.04 Comm | 0.018587 | 0.018587 | 0.018587 | 0.0 | 2.68 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.12 Other | | 0.07293 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 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 : 1699949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699949 -389.29673 -389.29673 75.499498 -33.097126 15.603102 243.99252 -389.29673 0 1700000 -389.29729 -389.29729 -3.3211441 -3.9052707 -1.438488 -4.6196735 -389.29729 0 1700100 -389.2973 -389.2973 -1.0204303 -0.34517739 -2.1694704 -0.54664321 -389.2973 0 1700200 -389.2973 -389.2973 -0.27709452 -0.54152639 -0.23605317 -0.053704003 -389.2973 0 1700300 -389.2973 -389.2973 -0.12334574 -0.11210241 0.057314993 -0.31524979 -389.2973 0 1700400 -389.2973 -389.2973 -0.0011834431 -0.026025986 0.015093149 0.0073825074 -389.2973 0 1700500 -389.2973 -389.2973 -0.00011130432 -0.00032031513 1.0143045e-05 -2.3740874e-05 -389.2973 0 1700600 -389.2973 -389.2973 -1.9440432e-06 2.4912458e-06 -4.2082375e-06 -4.115138e-06 -389.2973 0 1700700 -389.2973 -389.2973 -3.5512967e-07 -6.7829263e-07 -3.3127023e-07 -5.5826164e-08 -389.2973 0 1700744 -389.2973 -389.2973 1.4356106e-08 1.2993485e-08 1.4399582e-08 1.5675252e-08 -389.2973 0 Loop time of 0.709058 on 1 procs for 795 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296730928 -389.29730106 -389.29730106 Force two-norm initial, final = 0.303232 3.01889e-11 Force max component initial, final = 0.289533 1.85983e-11 Final line search alpha, max atom move = 1 1.85983e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58168 | 0.58168 | 0.58168 | 0.0 | 82.04 Neigh | 0.042893 | 0.042893 | 0.042893 | 0.0 | 6.05 Comm | 0.01968 | 0.01968 | 0.01968 | 0.0 | 2.78 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.12 Other | | 0.0638 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 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 : 1700744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700744 -389.2615 -389.2615 91.799032 22.094009 14.112545 239.19054 -389.2615 0 1700800 -389.26197 -389.26197 9.7620324 8.156103 5.3085558 15.821438 -389.26197 0 1700900 -389.26199 -389.26199 0.79722205 0.0089574022 1.1214048 1.2613039 -389.26199 0 1701000 -389.26199 -389.26199 0.74391489 0.16369808 1.2123294 0.85571716 -389.26199 0 1701100 -389.26199 -389.26199 1.981816 -0.40371147 2.7742404 3.5749191 -389.26199 0 1701200 -389.26199 -389.26199 0.0059015053 0.0044118062 0.0043877846 0.0089049252 -389.26199 0 1701300 -389.26199 -389.26199 -0.00080860047 0.00092447297 -0.0020972676 -0.0012530067 -389.26199 0 1701400 -389.26199 -389.26199 4.2837974e-06 -1.6024047e-05 6.1157267e-06 2.2759712e-05 -389.26199 0 1701500 -389.26199 -389.26199 2.0365401e-08 9.8262628e-09 5.0467416e-09 4.6223197e-08 -389.26199 0 1701565 -389.26199 -389.26199 -1.0065061e-07 -1.9299017e-07 -1.5868923e-07 4.9727587e-08 -389.26199 0 Loop time of 0.79917 on 1 procs for 821 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.261495227 -389.261986295 -389.261986295 Force two-norm initial, final = 0.29366 3.0368e-10 Force max component initial, final = 0.283862 2.29057e-10 Final line search alpha, max atom move = 1 2.29057e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67062 | 0.67062 | 0.67062 | 0.0 | 83.91 Neigh | 0.014229 | 0.014229 | 0.014229 | 0.0 | 1.78 Comm | 0.020048 | 0.020048 | 0.020048 | 0.0 | 2.51 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.11 Other | | 0.09325 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1701565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701565 -389.23564 -389.23564 109.63288 64.329915 27.224135 237.34458 -389.23564 0 1701600 -389.23603 -389.23603 -2.166472 -21.565028 18.138264 -3.0726518 -389.23603 0 1701700 -389.23607 -389.23607 -0.79670902 -1.125524 -0.40240783 -0.86219523 -389.23607 0 1701800 -389.23607 -389.23607 -0.86768334 -0.67200925 -1.242534 -0.68850676 -389.23607 0 1701900 -389.23607 -389.23607 -0.3907874 -0.1542334 -0.54520996 -0.47291884 -389.23607 0 1702000 -389.23607 -389.23607 0.016060921 0.024873318 -0.0049847515 0.028294197 -389.23607 0 1702100 -389.23607 -389.23607 0.0013696954 0.0032887347 -0.0058094489 0.0066298005 -389.23607 0 1702200 -389.23607 -389.23607 0.000106718 0.00017780069 3.3809645e-05 0.00010854365 -389.23607 0 1702300 -389.23607 -389.23607 -6.6906657e-07 6.7733326e-06 -7.6820892e-06 -1.0984431e-06 -389.23607 0 1702400 -389.23607 -389.23607 -1.0154592e-09 -4.1596497e-10 4.600086e-09 -7.2304985e-09 -389.23607 0 1702500 -389.23607 -389.23607 3.5109938e-10 2.0724174e-09 -2.9706899e-10 -7.2205031e-10 -389.23607 0 Loop time of 0.887182 on 1 procs for 935 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.235640962 -389.236067663 -389.236067663 Force two-norm initial, final = 0.299307 3.79052e-12 Force max component initial, final = 0.281707 2.46001e-12 Final line search alpha, max atom move = 1 2.46001e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73994 | 0.73994 | 0.73994 | 0.0 | 83.40 Neigh | 0.031252 | 0.031252 | 0.031252 | 0.0 | 3.52 Comm | 0.039051 | 0.039051 | 0.039051 | 0.0 | 4.40 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.11 Other | | 0.07575 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 1702500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702500 -389.21837 -389.21837 95.883237 48.269365 24.251611 215.12874 -389.21837 0 1702600 -389.21867 -389.21867 1.2816681 1.6819461 1.643969 0.51908925 -389.21867 0 1702700 -389.21867 -389.21867 1.6511507 3.2623546 1.0158291 0.67526848 -389.21867 0 1702800 -389.21867 -389.21867 1.2716033 1.8756383 -0.060383558 1.9995552 -389.21867 0 1702900 -389.21867 -389.21867 -0.026307445 -0.17522693 0.036221905 0.060082692 -389.21867 0 1703000 -389.21867 -389.21867 -0.00012361153 -0.00024424654 -8.8310568e-05 -3.827749e-05 -389.21867 0 1703100 -389.21867 -389.21867 -3.18591e-05 -3.4793079e-05 -3.1071965e-05 -2.9712257e-05 -389.21867 0 1703119 -389.21867 -389.21867 3.9640205e-05 4.0940383e-05 1.8583672e-05 5.939656e-05 -389.21867 0 Loop time of 0.446332 on 1 procs for 619 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218370939 -389.218672104 -389.218672104 Force two-norm initial, final = 0.266452 9.14632e-08 Force max component initial, final = 0.255378 7.05039e-08 Final line search alpha, max atom move = 1 7.05039e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36162 | 0.36162 | 0.36162 | 0.0 | 81.02 Neigh | 0.018253 | 0.018253 | 0.018253 | 0.0 | 4.09 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 3.55 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.15 Other | | 0.04984 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 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 : 1703119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703119 -389.20835 -389.20835 52.14689 -10.08303 -2.404579 168.92828 -389.20835 0 1703200 -389.20851 -389.20851 0.28074562 4.297914 -3.6474824 0.19180526 -389.20851 0 1703300 -389.20851 -389.20851 -0.39090835 -0.58145942 -0.016994848 -0.57427079 -389.20851 0 1703400 -389.20851 -389.20851 -7.3209754e-05 -0.00017090336 0.00023276064 -0.00028148654 -389.20851 0 1703500 -389.20851 -389.20851 -5.9351017e-08 -5.4988525e-07 -3.3785861e-07 7.0969081e-07 -389.20851 0 1703600 -389.20851 -389.20851 1.3218989e-08 7.8560672e-09 1.5847811e-08 1.595309e-08 -389.20851 0 1703617 -389.20851 -389.20851 -1.0651953e-09 2.1177092e-10 -5.7405334e-10 -2.8333036e-09 -389.20851 0 Loop time of 0.534805 on 1 procs for 498 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208353053 -389.208514172 -389.208514172 Force two-norm initial, final = 0.201974 8.68077e-12 Force max component initial, final = 0.200562 3.36344e-12 Final line search alpha, max atom move = 1 3.36344e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41765 | 0.41765 | 0.41765 | 0.0 | 78.09 Neigh | 0.040328 | 0.040328 | 0.040328 | 0.0 | 7.54 Comm | 0.024688 | 0.024688 | 0.024688 | 0.0 | 4.62 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.10 Other | | 0.05152 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703617 -389.20559 -389.20559 22.893171 -44.554622 -22.696269 135.9304 -389.20559 0 1703700 -389.20572 -389.20572 -4.1472275 0.93705037 -6.2412459 -7.1374871 -389.20572 0 1703800 -389.20572 -389.20572 -1.2134288 -2.3215302 -1.7989225 0.48016639 -389.20572 0 1703900 -389.20572 -389.20572 -0.41955746 -0.8305867 -0.57611001 0.14802433 -389.20572 0 1704000 -389.20572 -389.20572 0.057424438 0.063933528 -0.16952146 0.27786125 -389.20572 0 1704100 -389.20572 -389.20572 0.00088472235 -0.0010394464 -3.7157967e-05 0.0037307714 -389.20572 0 1704200 -389.20572 -389.20572 6.013137e-07 -8.2693227e-07 4.1209092e-07 2.2187825e-06 -389.20572 0 1704205 -389.20572 -389.20572 -1.3100755e-05 -5.9400355e-05 -2.7644161e-05 4.7742251e-05 -389.20572 0 Loop time of 0.431619 on 1 procs for 588 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.205594852 -389.205718207 -389.205718207 Force two-norm initial, final = 0.173386 9.70291e-08 Force max component initial, final = 0.161398 7.05389e-08 Final line search alpha, max atom move = 1 7.05389e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3506 | 0.3506 | 0.3506 | 0.0 | 81.23 Neigh | 0.018647 | 0.018647 | 0.018647 | 0.0 | 4.32 Comm | 0.014595 | 0.014595 | 0.014595 | 0.0 | 3.38 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.14 Other | | 0.04702 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1704205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704205 -389.2125 -389.2125 17.335615 -52.430097 -12.892664 117.32961 -389.2125 0 1704300 -389.21263 -389.21263 -3.1466929 -6.5616545 0.6857617 -3.5641859 -389.21263 0 1704400 -389.21263 -389.21263 -1.6483609 -2.5689609 -2.7259737 0.349852 -389.21263 0 1704500 -389.21263 -389.21263 -1.6423613 -2.1439538 -2.9363152 0.15318502 -389.21263 0 1704600 -389.21264 -389.21264 0.10478003 0.14896631 0.18308011 -0.017706324 -389.21264 0 1704700 -389.21264 -389.21264 0.14311451 0.31430027 0.051214138 0.063829112 -389.21264 0 1704800 -389.21264 -389.21264 0.011167336 -0.017823945 0.015689034 0.03563692 -389.21264 0 1704900 -389.21264 -389.21264 0.048152321 0.083697295 0.044393196 0.016366473 -389.21264 0 1705000 -389.21264 -389.21264 2.8963229e-05 0.00011140066 4.5557682e-05 -7.006865e-05 -389.21264 0 1705100 -389.21264 -389.21264 -6.9842865e-09 -2.4161074e-08 1.8083866e-08 -1.4875651e-08 -389.21264 0 1705170 -389.21264 -389.21264 4.7069259e-09 4.5341823e-08 6.8986783e-10 -3.1910913e-08 -389.21264 0 Loop time of 0.821572 on 1 procs for 965 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212499745 -389.212636111 -389.212636111 Force two-norm initial, final = 0.15707 6.6352e-11 Force max component initial, final = 0.139319 5.38475e-11 Final line search alpha, max atom move = 1 5.38475e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69761 | 0.69761 | 0.69761 | 0.0 | 84.91 Neigh | 0.010909 | 0.010909 | 0.010909 | 0.0 | 1.33 Comm | 0.035231 | 0.035231 | 0.035231 | 0.0 | 4.29 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.12 Other | | 0.07666 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1705170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705170 -389.22944 -389.22944 32.222952 -10.401634 3.7788011 103.29169 -389.22944 0 1705200 -389.22957 -389.22957 5.5792543 12.436057 6.4700405 -2.168335 -389.22957 0 1705300 -389.22958 -389.22958 0.36135096 0.2671654 -0.55368581 1.3705733 -389.22958 0 1705400 -389.22958 -389.22958 0.0072468462 0.0095729266 -0.0051948004 0.017362412 -389.22958 0 1705500 -389.22958 -389.22958 0.0036771536 0.006960756 0.00097327943 0.0030974255 -389.22958 0 1705535 -389.22958 -389.22958 1.472777e-05 -0.00014512061 0.00016657768 2.2726238e-05 -389.22958 0 Loop time of 0.272929 on 1 procs for 365 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22943535 -389.229581886 -389.229581886 Force two-norm initial, final = 0.130029 1.15855e-06 Force max component initial, final = 0.122655 2.02961e-07 Final line search alpha, max atom move = 1 2.02961e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21927 | 0.21927 | 0.21927 | 0.0 | 80.34 Neigh | 0.014375 | 0.014375 | 0.014375 | 0.0 | 5.27 Comm | 0.0094149 | 0.0094149 | 0.0094149 | 0.0 | 3.45 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.15 Other | | 0.0294 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705535 -389.25455 -389.25455 51.593943 44.710194 11.048745 99.022889 -389.25455 0 1705600 -389.2547 -389.2547 0.088442939 0.53223069 0.67960921 -0.94651109 -389.2547 0 1705700 -389.2547 -389.2547 0.16238001 0.23101551 0.030211502 0.22591303 -389.2547 0 1705800 -389.2547 -389.2547 0.046072724 0.067968941 0.050102683 0.02014655 -389.2547 0 1705900 -389.2547 -389.2547 0.015208549 0.014438797 0.015612098 0.015574753 -389.2547 0 1706000 -389.2547 -389.2547 7.3229853e-05 -8.7265868e-05 1.7661265e-05 0.00028929416 -389.2547 0 1706010 -389.2547 -389.2547 1.7896162e-07 2.0484965e-06 2.0274453e-06 -3.539057e-06 -389.2547 0 Loop time of 0.338307 on 1 procs for 475 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.254548516 -389.254704539 -389.254704539 Force two-norm initial, final = 0.137043 3.84883e-08 Force max component initial, final = 0.117593 9.29436e-09 Final line search alpha, max atom move = 1 9.29436e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28348 | 0.28348 | 0.28348 | 0.0 | 83.79 Neigh | 0.0055268 | 0.0055268 | 0.0055268 | 0.0 | 1.63 Comm | 0.011297 | 0.011297 | 0.011297 | 0.0 | 3.34 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.14 Other | | 0.03741 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1706010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706010 -389.28579 -389.28579 60.266716 99.998107 11.451389 69.350651 -389.28579 0 1706100 -389.28593 -389.28593 0.86913366 0.38965575 1.6361352 0.58161003 -389.28593 0 1706200 -389.28593 -389.28593 0.70369869 0.30916705 1.7902208 0.011708202 -389.28593 0 1706300 -389.28593 -389.28593 0.62169882 -0.30159191 1.0432238 1.1234646 -389.28593 0 1706400 -389.28593 -389.28593 -0.12542756 -0.26433884 -0.028178947 -0.083764889 -389.28593 0 1706500 -389.28593 -389.28593 0.0027290556 0.0035084464 0.0087653885 -0.004086668 -389.28593 0 1706586 -389.28593 -389.28593 -1.0301803e-06 -2.0985594e-06 -1.6527525e-05 1.5535543e-05 -389.28593 0 Loop time of 0.658285 on 1 procs for 576 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285789927 -389.285926885 -389.285926885 Force two-norm initial, final = 0.151642 4.68153e-08 Force max component initial, final = 0.11876 1.96313e-08 Final line search alpha, max atom move = 1 1.96313e-08 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56494 | 0.56494 | 0.56494 | 0.0 | 85.82 Neigh | 0.0053825 | 0.0053825 | 0.0053825 | 0.0 | 0.82 Comm | 0.013454 | 0.013454 | 0.013454 | 0.0 | 2.04 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.016698 | 0.016698 | 0.016698 | 0.0 | 2.54 Other | | 0.05771 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1706586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706586 -389.31895 -389.31895 21.316188 72.975802 6.1406025 -15.16784 -389.31895 0 1706600 -389.31913 -389.31913 0.93595827 -1.929037 2.8005219 1.9363899 -389.31913 0 1706700 -389.31913 -389.31913 0.0043612493 0.061359533 -0.032102174 -0.016173611 -389.31913 0 1706800 -389.31913 -389.31913 1.9392433e-05 0.0004279767 -0.00020678265 -0.00016301675 -389.31913 0 1706808 -389.31913 -389.31913 0.0010958232 0.0009246901 -0.00016025132 0.0025230309 -389.31913 0 Loop time of 0.254698 on 1 procs for 222 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318946284 -389.319127358 -389.319127358 Force two-norm initial, final = 0.102756 3.20575e-06 Force max component initial, final = 0.0866757 2.99688e-06 Final line search alpha, max atom move = 1 2.99688e-06 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1957 | 0.1957 | 0.1957 | 0.0 | 76.84 Neigh | 0.0049784 | 0.0049784 | 0.0049784 | 0.0 | 1.95 Comm | 0.0058658 | 0.0058658 | 0.0058658 | 0.0 | 2.30 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.10 Other | | 0.04785 | | | 18.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706808 -389.34793 -389.34793 -26.409489 16.046759 -8.9872049 -86.28802 -389.34793 0 1706900 -389.34823 -389.34823 2.0337099 1.9997835 2.0710383 2.0303078 -389.34823 0 1707000 -389.34823 -389.34823 0.00092413083 -0.047414061 0.011805167 0.038381287 -389.34823 0 1707100 -389.34823 -389.34823 -0.00028000275 -0.00011077714 0.00091061839 -0.0016398495 -389.34823 0 1707166 -389.34823 -389.34823 -1.9880288e-06 4.8486913e-05 -5.082978e-05 -3.6212189e-06 -389.34823 0 Loop time of 0.245277 on 1 procs for 358 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347931203 -389.348229812 -389.348229812 Force two-norm initial, final = 0.119651 8.78442e-08 Force max component initial, final = 0.102489 6.03689e-08 Final line search alpha, max atom move = 1 6.03689e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19819 | 0.19819 | 0.19819 | 0.0 | 80.80 Neigh | 0.012677 | 0.012677 | 0.012677 | 0.0 | 5.17 Comm | 0.0085075 | 0.0085075 | 0.0085075 | 0.0 | 3.47 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.14 Other | | 0.02549 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 1707166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707166 -389.36719 -389.36719 -87.969598 -65.978223 -22.750104 -175.18047 -389.36719 0 1707200 -389.36768 -389.36768 -0.46096493 0.026636638 1.2334431 -2.6429746 -389.36768 0 1707300 -389.36772 -389.36772 0.28965986 0.22839796 0.44934817 0.19123346 -389.36772 0 1707400 -389.36772 -389.36772 0.17089319 -0.00018715123 0.085883117 0.4269836 -389.36772 0 1707500 -389.36772 -389.36772 0.40926126 0.70748203 0.34992807 0.17037367 -389.36772 0 1707600 -389.36772 -389.36772 0.0070210582 0.0056246191 0.0084082884 0.0070302672 -389.36772 0 1707700 -389.36772 -389.36772 2.3575485e-05 -9.1589172e-05 0.0002962918 -0.00013397618 -389.36772 0 1707800 -389.36772 -389.36772 7.1214542e-06 5.7599382e-06 8.3925883e-06 7.2118361e-06 -389.36772 0 1707829 -389.36772 -389.36772 1.5868346e-06 5.5077565e-06 -2.1380266e-06 1.390774e-06 -389.36772 0 Loop time of 0.470723 on 1 procs for 663 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367192815 -389.367721726 -389.367721726 Force two-norm initial, final = 0.231999 7.27275e-09 Force max component initial, final = 0.20806 6.54029e-09 Final line search alpha, max atom move = 1 6.54029e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38703 | 0.38703 | 0.38703 | 0.0 | 82.22 Neigh | 0.016032 | 0.016032 | 0.016032 | 0.0 | 3.41 Comm | 0.016051 | 0.016051 | 0.016051 | 0.0 | 3.41 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.13 Other | | 0.05085 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 40 Dangerous builds = 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 : 1707829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707829 -389.37275 -389.37275 -115.6443 -105.26874 -21.557315 -220.10685 -389.37275 0 1707900 -389.37334 -389.37334 -7.029429 -24.077583 -6.5900664 9.579362 -389.37334 0 1708000 -389.37336 -389.37336 -0.94576942 -1.5669639 -0.43207775 -0.83826663 -389.37336 0 1708100 -389.37336 -389.37336 -0.58857126 -1.9863327 0.49395054 -0.27333163 -389.37336 0 1708200 -389.37336 -389.37336 -0.078875335 -0.030232103 -0.052842936 -0.15355097 -389.37336 0 1708300 -389.37336 -389.37336 0.007794482 0.0071774762 0.009563579 0.0066423908 -389.37336 0 1708400 -389.37336 -389.37336 7.5427479e-07 1.5450319e-06 -5.3571412e-06 6.0749337e-06 -389.37336 0 1708500 -389.37336 -389.37336 1.4180128e-06 1.6778791e-06 1.1181394e-06 1.4580198e-06 -389.37336 0 1708600 -389.37336 -389.37336 -5.686163e-09 -2.5887088e-08 2.9725031e-08 -2.0896432e-08 -389.37336 0 1708625 -389.37336 -389.37336 1.7438616e-09 5.7355525e-09 -3.8390959e-10 -1.2005796e-10 -389.37336 0 Loop time of 1.11617 on 1 procs for 796 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372752358 -389.373357015 -389.373357015 Force two-norm initial, final = 0.29472 1.20384e-11 Force max component initial, final = 0.261373 6.80917e-12 Final line search alpha, max atom move = 1 6.80917e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90248 | 0.90248 | 0.90248 | 0.0 | 80.86 Neigh | 0.034868 | 0.034868 | 0.034868 | 0.0 | 3.12 Comm | 0.036099 | 0.036099 | 0.036099 | 0.0 | 3.23 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.07 Other | | 0.1417 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708625 -389.36092 -389.36092 -66.692272 -87.181368 -3.3688186 -109.52663 -389.36092 0 1708700 -389.36099 -389.36099 -3.6037588 -5.814551 -3.162943 -1.8337823 -389.36099 0 1708800 -389.361 -389.361 -1.133605 -1.7304481 -2.233035 0.56266803 -389.361 0 1708900 -389.361 -389.361 -1.4881323 0.68357824 -3.22339 -1.9245851 -389.361 0 1709000 -389.36101 -389.36101 0.12392576 0.11030188 0.15628778 0.10518761 -389.36101 0 1709100 -389.36101 -389.36101 0.00029014048 -0.0016309398 0.0010237367 0.0014776246 -389.36101 0 1709200 -389.36101 -389.36101 0.00027748453 0.00046810418 8.8445783e-05 0.00027590361 -389.36101 0 1709300 -389.36101 -389.36101 3.469692e-07 2.8340272e-07 3.8111019e-07 3.7639469e-07 -389.36101 0 1709374 -389.36101 -389.36101 4.8626823e-10 -1.8567532e-08 3.4614921e-08 -1.4588585e-08 -389.36101 0 Loop time of 0.62017 on 1 procs for 749 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360921033 -389.361005905 -389.361005905 Force two-norm initial, final = 0.167258 7.8542e-11 Force max component initial, final = 0.130029 4.10871e-11 Final line search alpha, max atom move = 1 4.10871e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52212 | 0.52212 | 0.52212 | 0.0 | 84.19 Neigh | 0.01259 | 0.01259 | 0.01259 | 0.0 | 2.03 Comm | 0.017215 | 0.017215 | 0.017215 | 0.0 | 2.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.11 Other | | 0.06742 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709374 -389.32333 -389.32333 30.05848 -57.461949 22.185141 125.45225 -389.32333 0 1709400 -389.32405 -389.32405 4.3641734 44.571078 -38.733596 7.2550378 -389.32405 0 1709500 -389.32407 -389.32407 1.6192129 1.320167 1.99919 1.5382816 -389.32407 0 1709600 -389.32407 -389.32407 -0.0017158909 -0.045766866 0.04450038 -0.0038811867 -389.32407 0 1709700 -389.32407 -389.32407 -9.0444204e-07 -1.1843693e-05 1.2829492e-05 -3.6991253e-06 -389.32407 0 1709800 -389.32407 -389.32407 -3.1161286e-08 -3.8432201e-08 -2.1907392e-08 -3.3144265e-08 -389.32407 0 1709900 -389.32407 -389.32407 -1.8285816e-08 -3.1732456e-08 -1.23736e-08 -1.0751392e-08 -389.32407 0 1709968 -389.32407 -389.32407 3.2181253e-10 -2.4807101e-10 -5.1375908e-10 1.7272677e-09 -389.32407 0 Loop time of 0.409714 on 1 procs for 594 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323329534 -389.32407205 -389.32407205 Force two-norm initial, final = 0.194087 3.94398e-12 Force max component initial, final = 0.148919 2.05016e-12 Final line search alpha, max atom move = 1 2.05016e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34199 | 0.34199 | 0.34199 | 0.0 | 83.47 Neigh | 0.011263 | 0.011263 | 0.011263 | 0.0 | 2.75 Comm | 0.013156 | 0.013156 | 0.013156 | 0.0 | 3.21 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.13 Other | | 0.04265 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14667 ave 14667 max 14667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14667 Ave neighs/atom = 126.44 Neighbor list builds = 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 : 1709968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709968 -389.25751 -389.25751 113.87803 -8.984924 52.967318 297.65169 -389.25751 0 1710000 -389.25971 -389.25971 1.4588993 4.9254174 3.3131039 -3.8618234 -389.25971 0 1710100 -389.25977 -389.25977 -3.2959495 -3.4762967 -1.8165938 -4.5949578 -389.25977 0 1710200 -389.25977 -389.25977 -0.80157291 -0.33106982 -1.7653363 -0.30831259 -389.25977 0 1710300 -389.25977 -389.25977 -0.57607008 -0.49369149 0.042454159 -1.2769729 -389.25977 0 1710400 -389.25978 -389.25978 -0.11053364 -0.24561667 -0.00073627583 -0.085247983 -389.25978 0 1710500 -389.25978 -389.25978 -0.011533696 0.0016780004 -0.04730952 0.011030431 -389.25978 0 1710600 -389.25978 -389.25978 -0.001491839 -0.0023704062 0.0038303464 -0.0059354573 -389.25978 0 1710700 -389.25978 -389.25978 -9.648813e-05 -9.9309644e-05 -9.6396287e-05 -9.3758461e-05 -389.25978 0 1710800 -389.25978 -389.25978 -5.3830141e-07 -9.0705072e-07 -1.6161467e-06 9.0829316e-07 -389.25978 0 1710900 -389.25978 -389.25978 1.388236e-08 1.3390913e-08 1.2963285e-08 1.5292882e-08 -389.25978 0 1711000 -389.25978 -389.25978 7.1560544e-09 6.0082397e-09 5.822058e-09 9.6378654e-09 -389.25978 0 1711009 -389.25978 -389.25978 -2.8057077e-09 -4.5912055e-09 -2.0663217e-09 -1.7595959e-09 -389.25978 0 Loop time of 1.03133 on 1 procs for 1041 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257509114 -389.259775144 -389.259775144 Force two-norm initial, final = 0.40039 6.37647e-12 Force max component initial, final = 0.353353 5.45256e-12 Final line search alpha, max atom move = 1 5.45256e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88298 | 0.88298 | 0.88298 | 0.0 | 85.62 Neigh | 0.015948 | 0.015948 | 0.015948 | 0.0 | 1.55 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 2.20 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.10 Other | | 0.1085 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 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 : 1711009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711009 -389.16725 -389.16725 222.30691 90.303517 74.812405 501.80481 -389.16725 0 1711100 -389.17183 -389.17183 -8.356447 2.8372087 -21.256388 -6.650162 -389.17183 0 1711200 -389.17184 -389.17184 0.58009238 0.74334852 0.88363127 0.11329735 -389.17184 0 1711300 -389.17184 -389.17184 0.42843409 0.47761095 0.74040234 0.067288994 -389.17184 0 1711400 -389.17184 -389.17184 0.69550113 0.75688294 0.19590427 1.1337162 -389.17184 0 1711500 -389.17184 -389.17184 -0.062063481 -0.079511759 -0.046953563 -0.05972512 -389.17184 0 1711600 -389.17184 -389.17184 -0.010501929 -0.0089458476 -0.010248218 -0.012311721 -389.17184 0 1711700 -389.17184 -389.17184 -0.00058198318 -0.0007390173 -0.00069928657 -0.00030764566 -389.17184 0 1711800 -389.17184 -389.17184 6.0768872e-07 6.2658313e-07 5.711824e-07 6.2530063e-07 -389.17184 0 1711900 -389.17184 -389.17184 7.5036266e-09 1.6197311e-08 1.6415675e-09 4.6720013e-09 -389.17184 0 1711957 -389.17184 -389.17184 7.8508933e-11 -1.2952973e-09 3.1031508e-09 -1.5723266e-09 -389.17184 0 Loop time of 0.886635 on 1 procs for 948 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167252561 -389.171840388 -389.171840388 Force two-norm initial, final = 0.66037 5.95651e-12 Force max component initial, final = 0.595813 3.68533e-12 Final line search alpha, max atom move = 1 3.68533e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74134 | 0.74134 | 0.74134 | 0.0 | 83.61 Neigh | 0.024128 | 0.024128 | 0.024128 | 0.0 | 2.72 Comm | 0.044638 | 0.044638 | 0.044638 | 0.0 | 5.03 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.11 Other | | 0.07536 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711957 -389.0617 -389.0617 330.55364 205.18439 106.37406 680.10247 -389.0617 0 1712000 -389.06858 -389.06858 -40.593743 -42.965311 -19.706485 -59.109432 -389.06858 0 1712100 -389.0689 -389.0689 0.75236041 0.84241588 1.0993573 0.315308 -389.0689 0 1712200 -389.06891 -389.06891 1.1722804 0.24666054 2.0307124 1.2394683 -389.06891 0 1712300 -389.06891 -389.06891 0.90813517 1.4534042 0.18390355 1.0870977 -389.06891 0 1712400 -389.06891 -389.06891 -0.034321614 -0.034299401 -0.032314209 -0.036351231 -389.06891 0 1712499 -389.06891 -389.06891 0.00097719996 0.0011512376 1.1459245e-05 0.001768903 -389.06891 0 Loop time of 0.463593 on 1 procs for 542 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061704008 -389.068906871 -389.068906871 Force two-norm initial, final = 0.905778 2.7219e-06 Force max component initial, final = 0.807781 2.10089e-06 Final line search alpha, max atom move = 1 2.10089e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37014 | 0.37014 | 0.37014 | 0.0 | 79.84 Neigh | 0.029817 | 0.029817 | 0.029817 | 0.0 | 6.43 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 3.49 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.13 Other | | 0.04676 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712499 -388.951 -388.951 398.40915 273.81011 133.01967 788.39766 -388.951 0 1712500 -388.95131 -388.95131 -191.91585 -269.7028 -340.89779 34.853029 -388.95131 0 1712600 -388.95999 -388.95999 -0.80892024 1.737694 -0.38615464 -3.7783001 -388.95999 0 1712700 -388.96004 -388.96004 0.93897953 -0.3578104 0.026900836 3.1478482 -388.96004 0 1712800 -388.96004 -388.96004 0.88896774 -0.31314013 2.048304 0.9317394 -388.96004 0 1712900 -388.96004 -388.96004 0.077412269 0.061540514 0.090268955 0.080427339 -388.96004 0 1713000 -388.96004 -388.96004 0.055418468 0.042925094 0.078767309 0.044563 -388.96004 0 1713100 -388.96004 -388.96004 0.0038663753 0.002162785 0.0049559492 0.0044803916 -388.96004 0 1713200 -388.96004 -388.96004 0.0039642509 0.0049969464 -7.3787738e-05 0.0069695941 -388.96004 0 1713272 -388.96004 -388.96004 7.9762124e-05 8.3734791e-05 7.9547858e-05 7.6003724e-05 -388.96004 0 Loop time of 0.584504 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950996449 -388.960044578 -388.960044578 Force two-norm initial, final = 1.05773 1.88487e-07 Force max component initial, final = 0.936883 9.95777e-08 Final line search alpha, max atom move = 1 9.95777e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46551 | 0.46551 | 0.46551 | 0.0 | 79.64 Neigh | 0.035744 | 0.035744 | 0.035744 | 0.0 | 6.12 Comm | 0.020688 | 0.020688 | 0.020688 | 0.0 | 3.54 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.14 Other | | 0.06159 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713272 -388.84237 -388.84237 422.61468 294.16587 148.54139 825.13679 -388.84237 0 1713300 -388.85168 -388.85168 -104.34542 -125.40084 -111.26062 -76.374787 -388.85168 0 1713400 -388.85237 -388.85237 1.3115912 0.16206135 0.98730874 2.7854034 -388.85237 0 1713500 -388.85238 -388.85238 1.2768443 -0.011048485 -0.28181622 4.1233976 -388.85238 0 1713600 -388.85238 -388.85238 0.38054564 0.56946039 0.39466567 0.17751086 -388.85238 0 1713700 -388.85238 -388.85238 0.0017748848 0.029991706 -0.037733506 0.013066454 -388.85238 0 1713800 -388.85238 -388.85238 0.00065273751 0.000982628 0.00056100219 0.00041458235 -388.85238 0 1713886 -388.85238 -388.85238 -0.00043757037 -0.00034919318 -0.00054947185 -0.00041404608 -388.85238 0 Loop time of 0.74734 on 1 procs for 614 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 = -388.842373181 -388.852379033 -388.852379033 Force two-norm initial, final = 1.10796 9.24992e-07 Force max component initial, final = 0.981164 6.53807e-07 Final line search alpha, max atom move = 1 6.53807e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6081 | 0.6081 | 0.6081 | 0.0 | 81.37 Neigh | 0.030841 | 0.030841 | 0.030841 | 0.0 | 4.13 Comm | 0.045331 | 0.045331 | 0.045331 | 0.0 | 6.07 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.09 Other | | 0.06228 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14618 ave 14618 max 14618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14618 Ave neighs/atom = 126.017 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713886 -388.74312 -388.74312 440.64694 321.48663 166.08211 834.37208 -388.74312 0 1713900 -388.75216 -388.75216 -21.784525 24.747898 -76.049912 -14.051559 -388.75216 0 1714000 -388.75397 -388.75397 0.4667536 -0.87543358 1.9184987 0.35719569 -388.75397 0 1714100 -388.75398 -388.75398 -1.5201441 -0.34323104 -3.0754686 -1.1417326 -388.75398 0 1714200 -388.75398 -388.75398 -0.45198864 0.11197428 -0.7384093 -0.72953092 -388.75398 0 1714300 -388.75398 -388.75398 -0.26528021 -0.078788625 -0.46866045 -0.24839155 -388.75398 0 1714400 -388.75398 -388.75398 -0.24694331 -0.2111793 -0.33860369 -0.19104693 -388.75398 0 1714500 -388.75398 -388.75398 -0.0013715932 -0.0033444732 -0.00063617202 -0.00013413422 -388.75398 0 1714543 -388.75398 -388.75398 0.0012801121 0.0013214477 0.0011997812 0.0013191074 -388.75398 0 Loop time of 0.486391 on 1 procs for 657 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 = -388.743115864 -388.753979553 -388.753979553 Force two-norm initial, final = 1.12989 3.21508e-06 Force max component initial, final = 0.992872 1.57377e-06 Final line search alpha, max atom move = 1 1.57377e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40073 | 0.40073 | 0.40073 | 0.0 | 82.39 Neigh | 0.017679 | 0.017679 | 0.017679 | 0.0 | 3.63 Comm | 0.01617 | 0.01617 | 0.01617 | 0.0 | 3.32 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.14 Other | | 0.05102 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14584 Ave neighs/atom = 125.724 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714543 -388.66044 -388.66044 422.38587 331.81456 161.77979 773.56325 -388.66044 0 1714600 -388.67036 -388.67036 -25.073327 -37.042737 -35.776911 -2.4003339 -388.67036 0 1714700 -388.67103 -388.67103 -4.6222869 -6.8721518 -2.1758942 -4.8188146 -388.67103 0 1714800 -388.67104 -388.67104 -2.9045317 -2.2653897 -4.3045231 -2.1436822 -388.67104 0 1714900 -388.67105 -388.67105 -0.66093216 -4.9456092 0.097437368 2.8653753 -388.67105 0 1715000 -388.67106 -388.67106 -0.046437291 -0.057247078 -0.011942493 -0.070122302 -388.67106 0 1715100 -388.67106 -388.67106 -0.0010794605 -0.00024042803 -0.0010840078 -0.0019139457 -388.67106 0 1715145 -388.67106 -388.67106 0.0034068147 0.0074574494 0.0014031693 0.0013598254 -388.67106 0 Loop time of 0.638245 on 1 procs for 602 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 = -388.660438594 -388.671059144 -388.671059144 Force two-norm initial, final = 1.06286 9.41849e-06 Force max component initial, final = 0.92128 8.8892e-06 Final line search alpha, max atom move = 1 8.8892e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45554 | 0.45554 | 0.45554 | 0.0 | 71.37 Neigh | 0.093376 | 0.093376 | 0.093376 | 0.0 | 14.63 Comm | 0.019469 | 0.019469 | 0.019469 | 0.0 | 3.05 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.03 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.11 Other | | 0.06899 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 142 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715145 -388.5964 -388.5964 389.13283 343.94614 139.49512 683.95723 -388.5964 0 1715200 -388.60708 -388.60708 120.57553 147.15302 94.719234 119.85434 -388.60708 0 1715300 -388.60767 -388.60767 1.171783 2.1872969 0.11796801 1.2100842 -388.60767 0 1715400 -388.60767 -388.60767 0.68170393 0.22704362 -0.29788407 2.1159522 -388.60767 0 1715500 -388.60768 -388.60768 -0.010387433 -0.010564736 0.17846422 -0.19906179 -388.60768 0 1715600 -388.60768 -388.60768 -0.0069425382 0.029671264 -0.041694845 -0.0088040332 -388.60768 0 1715693 -388.60768 -388.60768 -0.0060029177 -0.01627796 -0.0056630902 0.0039322975 -388.60768 0 Loop time of 0.424328 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.596396358 -388.607675946 -388.607675946 Force two-norm initial, final = 0.962176 2.26751e-05 Force max component initial, final = 0.815297 1.94255e-05 Final line search alpha, max atom move = 1 1.94255e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32555 | 0.32555 | 0.32555 | 0.0 | 76.72 Neigh | 0.040142 | 0.040142 | 0.040142 | 0.0 | 9.46 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 3.62 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.13 Other | | 0.04263 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715693 -388.5593 -388.5593 354.871 387.70809 101.74382 575.1611 -388.5593 0 1715700 -388.565 -388.565 158.93314 40.403547 381.76028 54.635583 -388.565 0 1715800 -388.57544 -388.57544 -96.668458 -146.89608 -182.57719 39.467899 -388.57544 0 1715900 -388.57677 -388.57677 36.203003 39.434748 46.436987 22.737273 -388.57677 0 1716000 -388.5768 -388.5768 2.594942 1.6291676 1.4662422 4.689416 -388.5768 0 1716100 -388.57681 -388.57681 1.4666756 2.2421095 0.57614716 1.5817702 -388.57681 0 1716200 -388.57681 -388.57681 1.0136055 0.39324076 1.2700476 1.3775283 -388.57681 0 1716300 -388.57681 -388.57681 0.39664947 0.52191866 0.2984072 0.36962256 -388.57681 0 1716400 -388.57681 -388.57681 5.5046165 5.8241885 4.5433755 6.1462855 -388.57681 0 1716500 -388.57681 -388.57681 -0.13255706 -0.05549924 -0.49431505 0.1521431 -388.57681 0 1716600 -388.57681 -388.57681 0.0284061 0.028174472 0.0297 0.027343827 -388.57681 0 1716700 -388.57681 -388.57681 0.00070934967 0.0030666467 0.00075584015 -0.0016944378 -388.57681 0 1716800 -388.57681 -388.57681 1.7881496e-05 0.00016682343 -0.00039125136 0.00027807242 -388.57681 0 1716900 -388.57681 -388.57681 -9.1153256e-11 -2.6096319e-07 4.6432754e-07 -2.0363781e-07 -388.57681 0 1716909 -388.57681 -388.57681 2.84925e-09 3.3962818e-08 1.6567765e-07 -1.9109272e-07 -388.57681 0 Loop time of 1.23763 on 1 procs for 1216 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.559302786 -388.576814412 -388.576814412 Force two-norm initial, final = 0.862174 3.09577e-10 Force max component initial, final = 0.686392 2.27944e-10 Final line search alpha, max atom move = 1 2.27944e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94536 | 0.94536 | 0.94536 | 0.0 | 76.38 Neigh | 0.10511 | 0.10511 | 0.10511 | 0.0 | 8.49 Comm | 0.033473 | 0.033473 | 0.033473 | 0.0 | 2.70 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.10 Other | | 0.1523 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 292 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716909 -388.56575 -388.56575 352.29935 403.22405 107.59144 546.08255 -388.56575 0 1717000 -388.5753 -388.5753 22.57801 30.802127 11.793201 25.138701 -388.5753 0 1717100 -388.57655 -388.57655 3.4631647 3.8474886 1.2935016 5.2485038 -388.57655 0 1717200 -388.57656 -388.57656 0.23365471 0.49732609 -0.41711562 0.62075365 -388.57656 0 1717300 -388.57656 -388.57656 -0.074936134 0.0033643881 0.10185729 -0.33003008 -388.57656 0 1717400 -388.57656 -388.57656 -0.0012725621 0.00022452881 0.012252861 -0.016295077 -388.57656 0 1717500 -388.57656 -388.57656 0.0016862515 0.0014765407 0.0028127385 0.0007694753 -388.57656 0 1717600 -388.57656 -388.57656 0.00045813328 0.00052782184 0.00017028291 0.00067629509 -388.57656 0 1717700 -388.57656 -388.57656 -3.2456594e-07 6.3527421e-06 6.0751864e-06 -1.3401626e-05 -388.57656 0 1717726 -388.57656 -388.57656 -3.3790077e-06 -2.8632047e-06 -3.9165443e-06 -3.3572741e-06 -388.57656 0 Loop time of 0.614012 on 1 procs for 817 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 = -388.565746517 -388.576560586 -388.576560586 Force two-norm initial, final = 0.837541 7.11328e-09 Force max component initial, final = 0.65298 4.69172e-09 Final line search alpha, max atom move = 1 4.69172e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49391 | 0.49391 | 0.49391 | 0.0 | 80.44 Neigh | 0.028227 | 0.028227 | 0.028227 | 0.0 | 4.60 Comm | 0.018925 | 0.018925 | 0.018925 | 0.0 | 3.08 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.12 Other | | 0.07209 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 85 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717726 -388.58409 -388.58409 262.51233 309.30112 94.44028 383.7956 -388.58409 0 1717800 -388.58797 -388.58797 -5.781135 -3.5516435 -4.0980597 -9.6937017 -388.58797 0 1717900 -388.58826 -388.58826 -4.6343725 22.465014 -10.557908 -25.810224 -388.58826 0 1718000 -388.58833 -388.58833 -1.1803267 -4.0216994 -1.337978 1.8186973 -388.58833 0 1718100 -388.58834 -388.58834 0.90630334 4.9471288 1.7865632 -4.014782 -388.58834 0 1718200 -388.58834 -388.58834 -0.32804118 -0.64123981 -0.027269644 -0.31561409 -388.58834 0 1718300 -388.58834 -388.58834 -0.03381238 -0.042521891 -0.03766283 -0.021252418 -388.58834 0 1718400 -388.58834 -388.58834 -0.069257221 -0.073390462 -0.10573964 -0.028641562 -388.58834 0 1718487 -388.58834 -388.58834 0.0022411463 -0.0022043186 0.0042448101 0.0046829474 -388.58834 0 Loop time of 0.627982 on 1 procs for 761 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.58409033 -388.58833955 -388.58833955 Force two-norm initial, final = 0.610567 1.04058e-05 Force max component initial, final = 0.459622 5.60868e-06 Final line search alpha, max atom move = 1 5.60868e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4409 | 0.4409 | 0.4409 | 0.0 | 70.21 Neigh | 0.11041 | 0.11041 | 0.11041 | 0.0 | 17.58 Comm | 0.020919 | 0.020919 | 0.020919 | 0.0 | 3.33 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.12 Other | | 0.05489 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718487 -388.59782 -388.59782 128.89934 134.88158 59.322401 192.49406 -388.59782 0 1718500 -388.59838 -388.59838 99.63065 34.485533 138.12721 126.27921 -388.59838 0 1718600 -388.59863 -388.59863 -4.0142666 -2.6406097 -5.480744 -3.9214461 -388.59863 0 1718700 -388.59864 -388.59864 -4.5496181 -4.0411462 -5.1587965 -4.4489116 -388.59864 0 1718800 -388.59864 -388.59864 -2.8977335 -2.9720084 -3.9857475 -1.7354446 -388.59864 0 1718900 -388.59866 -388.59866 4.9159446 4.3820123 5.7516241 4.6141973 -388.59866 0 1719000 -388.59866 -388.59866 0.00047873462 -0.0099784843 0.014028855 -0.0026141666 -388.59866 0 1719100 -388.59866 -388.59866 0.00011251833 -0.00029393132 0.00037121345 0.00026027286 -388.59866 0 1719200 -388.59866 -388.59866 1.1463976e-08 4.1954248e-07 4.3604267e-07 -8.2119322e-07 -388.59866 0 1719300 -388.59866 -388.59866 -1.1222057e-06 -9.4008459e-07 -1.2695131e-06 -1.1570195e-06 -388.59866 0 1719361 -388.59866 -388.59866 2.3544507e-09 4.1158214e-09 1.6603188e-09 1.287212e-09 -388.59866 0 Loop time of 0.583877 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.597815327 -388.598657848 -388.598657848 Force two-norm initial, final = 0.295364 7.20605e-12 Force max component initial, final = 0.230739 4.935e-12 Final line search alpha, max atom move = 1 4.935e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47579 | 0.47579 | 0.47579 | 0.0 | 81.49 Neigh | 0.025559 | 0.025559 | 0.025559 | 0.0 | 4.38 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 3.44 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.03 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.13 Other | | 0.0615 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719361 -388.60143 -388.60143 18.687251 32.02884 11.592119 12.440793 -388.60143 0 1719400 -388.60145 -388.60145 -0.47328705 1.4318389 -3.6495127 0.79781262 -388.60145 0 1719500 -388.60145 -388.60145 -0.82665786 -1.0575509 -0.70632613 -0.71609654 -388.60145 0 1719600 -388.60145 -388.60145 -0.1121549 0.091726029 -0.37557193 -0.052618815 -388.60145 0 1719700 -388.60145 -388.60145 -0.033048979 -0.035212394 -0.020076169 -0.043858373 -388.60145 0 1719800 -388.60145 -388.60145 -1.3104156e-05 0.016979478 -0.009855193 -0.0071635974 -388.60145 0 1719900 -388.60145 -388.60145 -1.5398452e-05 0.00011251008 -1.1193796e-05 -0.00014751164 -388.60145 0 1719922 -388.60145 -388.60145 -1.1310773e-07 1.3185495e-07 -1.0771694e-06 6.0599128e-07 -388.60145 0 Loop time of 0.446207 on 1 procs for 561 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 = -388.601430819 -388.601448444 -388.601448444 Force two-norm initial, final = 0.0446518 5.85462e-09 Force max component initial, final = 0.038407 1.33182e-09 Final line search alpha, max atom move = 1 1.33182e-09 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39611 | 0.39611 | 0.39611 | 0.0 | 88.77 Neigh | 0.0024211 | 0.0024211 | 0.0024211 | 0.0 | 0.54 Comm | 0.011047 | 0.011047 | 0.011047 | 0.0 | 2.48 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.11 Other | | 0.03603 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719922 -388.59597 -388.59597 -73.289922 -68.517556 -29.48713 -121.86508 -388.59597 0 1720000 -388.59625 -388.59625 -0.94369462 -1.5003979 -0.26122739 -1.0694586 -388.59625 0 1720100 -388.59625 -388.59625 -0.21032203 0.52553473 0.0021822763 -1.1586831 -388.59625 0 1720200 -388.59625 -388.59625 -0.21600817 -0.40750207 0.040993064 -0.2815155 -388.59625 0 1720300 -388.59625 -388.59625 -0.051080805 -0.014520956 0.016416827 -0.15513829 -388.59625 0 1720400 -388.59625 -388.59625 0.14035289 0.14758324 0.099398706 0.17407672 -388.59625 0 1720500 -388.59625 -388.59625 0.00086272769 0.018843343 -0.034906991 0.018651832 -388.59625 0 1720600 -388.59625 -388.59625 0.003760261 0.0084081713 0.0066044415 -0.0037318299 -388.59625 0 1720700 -388.59625 -388.59625 0.0012411631 0.0011368522 0.0013831281 0.0012035091 -388.59625 0 1720800 -388.59625 -388.59625 1.3126777e-08 -8.5734767e-08 -1.4606273e-08 1.3972137e-07 -388.59625 0 1720876 -388.59625 -388.59625 -1.4833003e-08 -8.4693611e-09 -1.643556e-08 -1.9594089e-08 -388.59625 0 Loop time of 0.76168 on 1 procs for 954 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.595966472 -388.596251481 -388.596251481 Force two-norm initial, final = 0.173657 4.62222e-11 Force max component initial, final = 0.14614 2.34968e-11 Final line search alpha, max atom move = 1 2.34968e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63636 | 0.63636 | 0.63636 | 0.0 | 83.55 Neigh | 0.013715 | 0.013715 | 0.013715 | 0.0 | 1.80 Comm | 0.037966 | 0.037966 | 0.037966 | 0.0 | 4.98 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.12 Other | | 0.07255 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1720876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720876 -388.5835 -388.5835 -175.4302 -183.96936 -82.655091 -259.66615 -388.5835 0 1720900 -388.58473 -388.58473 -53.631876 -27.90575 -114.50748 -18.482401 -388.58473 0 1721000 -388.58514 -388.58514 -0.071184622 -0.1032269 -0.45744738 0.34712042 -388.58514 0 1721100 -388.58515 -388.58515 0.012879382 0.23966763 0.083145475 -0.28417496 -388.58515 0 1721200 -388.58515 -388.58515 -0.012334687 -0.0057856213 -0.03509205 0.0038736104 -388.58515 0 1721300 -388.58515 -388.58515 -7.4241948e-06 -6.5455709e-06 -7.2085624e-06 -8.518451e-06 -388.58515 0 1721354 -388.58515 -388.58515 -1.5210678e-08 2.0995574e-07 1.72702e-08 -2.7285798e-07 -388.58515 0 Loop time of 0.299657 on 1 procs for 478 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 = -388.583498151 -388.585145621 -388.585145621 Force two-norm initial, final = 0.399916 2.09474e-09 Force max component initial, final = 0.311322 5.59736e-10 Final line search alpha, max atom move = 1 5.59736e-10 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24402 | 0.24402 | 0.24402 | 0.0 | 81.43 Neigh | 0.013108 | 0.013108 | 0.013108 | 0.0 | 4.37 Comm | 0.010629 | 0.010629 | 0.010629 | 0.0 | 3.55 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.04 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.14 Other | | 0.03135 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1721354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721354 -388.57131 -388.57131 -275.08917 -324.41299 -103.87931 -396.9752 -388.57131 0 1721400 -388.57522 -388.57522 -22.005089 -22.295588 -39.205526 -4.5141526 -388.57522 0 1721500 -388.57577 -388.57577 -124.91516 -173.30687 -86.387965 -115.05064 -388.57577 0 1721600 -388.57599 -388.57599 -4.0263508 0.83115041 -5.4819407 -7.428262 -388.57599 0 1721700 -388.57599 -388.57599 0.73832173 0.92446943 0.28135213 1.0091437 -388.57599 0 1721800 -388.57599 -388.57599 0.015615257 0.031360088 0.011242534 0.0042431503 -388.57599 0 1721900 -388.57599 -388.57599 -0.00050800102 5.4124251e-05 0.0013637577 -0.002941885 -388.57599 0 1722000 -388.57599 -388.57599 -3.2568564e-06 -3.1083208e-06 -4.7741963e-06 -1.888052e-06 -388.57599 0 1722100 -388.57599 -388.57599 -7.6707161e-07 -2.5939222e-06 -1.7075035e-06 2.0002108e-06 -388.57599 0 1722200 -388.57599 -388.57599 1.8837311e-09 1.6146507e-09 4.3037141e-09 -2.6717137e-10 -388.57599 0 1722300 -388.57599 -388.57599 9.1375827e-09 7.3197508e-09 6.010527e-09 1.408247e-08 -388.57599 0 1722400 -388.57599 -388.57599 3.1565567e-09 2.7819748e-09 5.2707133e-09 1.4169821e-09 -388.57599 0 1722468 -388.57599 -388.57599 2.3668651e-09 -1.4800506e-11 4.5521156e-09 2.5632801e-09 -388.57599 0 Loop time of 0.80032 on 1 procs for 1114 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.571314678 -388.575987949 -388.575987949 Force two-norm initial, final = 0.636126 6.92992e-12 Force max component initial, final = 0.475678 5.44828e-12 Final line search alpha, max atom move = 1 5.44828e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64027 | 0.64027 | 0.64027 | 0.0 | 80.00 Neigh | 0.0527 | 0.0527 | 0.0527 | 0.0 | 6.58 Comm | 0.027143 | 0.027143 | 0.027143 | 0.0 | 3.39 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.03 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.13 Other | | 0.07892 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722468 -388.57187 -388.57187 -359.60826 -410.45886 -121.64047 -546.72545 -388.57187 0 1722500 -388.58142 -388.58142 -12.161139 -4.6423991 -31.849878 0.0088594243 -388.58142 0 1722600 -388.58396 -388.58396 -12.062848 -18.567565 -22.83269 5.2117115 -388.58396 0 1722700 -388.58407 -388.58407 -3.9167175 -2.7173297 -3.2923837 -5.7404392 -388.58407 0 1722800 -388.58408 -388.58408 -1.8959084 -1.1439123 -1.5471122 -2.9967005 -388.58408 0 1722900 -388.58408 -388.58408 -0.003443983 0.12455916 -0.024800857 -0.11009025 -388.58408 0 1723000 -388.58408 -388.58408 -0.0012301176 -0.0070162214 0.0020008058 0.0013250628 -388.58408 0 1723100 -388.58408 -388.58408 -0.00057989769 -0.0034684811 0.00082632233 0.00090246566 -388.58408 0 1723200 -388.58408 -388.58408 2.198225e-05 4.9860423e-06 3.0270377e-05 3.0690331e-05 -388.58408 0 1723300 -388.58408 -388.58408 -5.1371038e-09 -1.6951327e-09 -8.6556606e-09 -5.0605181e-09 -388.58408 0 1723400 -388.58408 -388.58408 -7.4287693e-09 -2.8022094e-08 9.7678538e-10 4.7590007e-09 -388.58408 0 1723471 -388.58408 -388.58408 1.2161371e-08 2.2617289e-08 2.2666731e-08 -8.7999067e-09 -388.58408 0 Loop time of 0.735207 on 1 procs for 1003 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.571866752 -388.584082714 -388.584082714 Force two-norm initial, final = 0.845262 4.78075e-11 Force max component initial, final = 0.65445 2.70766e-11 Final line search alpha, max atom move = 1 2.70766e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57096 | 0.57096 | 0.57096 | 0.0 | 77.66 Neigh | 0.068371 | 0.068371 | 0.068371 | 0.0 | 9.30 Comm | 0.024704 | 0.024704 | 0.024704 | 0.0 | 3.36 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.13 Other | | 0.07007 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14523 ave 14523 max 14523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14523 Ave neighs/atom = 125.198 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723471 -388.60881 -388.60881 -380.40739 -401.03391 -120.81403 -619.37424 -388.60881 0 1723500 -388.62225 -388.62225 83.07804 174.29438 174.45165 -99.511909 -388.62225 0 1723600 -388.62712 -388.62712 4.484473 -5.8250015 12.285326 6.9930948 -388.62712 0 1723700 -388.62718 -388.62718 3.9081501 4.330044 9.5468184 -2.1524121 -388.62718 0 1723800 -388.62719 -388.62719 3.3360573 5.1927413 -1.6607967 6.4762274 -388.62719 0 1723900 -388.6272 -388.6272 0.030619968 -0.048679306 0.29796252 -0.15742331 -388.6272 0 1724000 -388.6272 -388.6272 -0.074717907 -0.029630639 -0.066400959 -0.12812212 -388.6272 0 1724100 -388.6272 -388.6272 -0.0034575042 -0.012267418 -0.0068204142 0.0087153192 -388.6272 0 1724200 -388.6272 -388.6272 -0.00026735821 0.0008441245 -0.00040092783 -0.0012452713 -388.6272 0 1724293 -388.6272 -388.6272 0.00020521408 0.00017422127 0.00023373474 0.00020768623 -388.6272 0 Loop time of 0.616035 on 1 procs for 822 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608814876 -388.627195722 -388.627195722 Force two-norm initial, final = 0.914569 5.03899e-07 Force max component initial, final = 0.740101 2.78701e-07 Final line search alpha, max atom move = 1 2.78701e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44993 | 0.44993 | 0.44993 | 0.0 | 73.04 Neigh | 0.08779 | 0.08779 | 0.08779 | 0.0 | 14.25 Comm | 0.020562 | 0.020562 | 0.020562 | 0.0 | 3.34 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.13 Other | | 0.05681 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 149 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724293 -388.68689 -388.68689 -374.5042 -332.33142 -142.65599 -648.52518 -388.68689 0 1724300 -388.69303 -388.69303 0.53016249 1.6008783 67.254939 -67.26533 -388.69303 0 1724400 -388.69848 -388.69848 -12.315521 -41.456062 11.915305 -7.4058061 -388.69848 0 1724500 -388.69851 -388.69851 -4.6545982 -9.3917835 -3.1830092 -1.3890019 -388.69851 0 1724600 -388.69851 -388.69851 -0.64055832 -1.035092 -0.27413063 -0.61245229 -388.69851 0 1724700 -388.69851 -388.69851 -0.46133732 -0.046505241 -0.80176393 -0.53574279 -388.69851 0 1724800 -388.69851 -388.69851 -0.40908203 -0.31478247 -0.6569582 -0.25550543 -388.69851 0 1724900 -388.69851 -388.69851 -0.057045765 0.12840431 -0.021665546 -0.27787606 -388.69851 0 1725000 -388.69851 -388.69851 -1.0361114 -1.6916158 -1.0220881 -0.39463038 -388.69851 0 1725100 -388.69851 -388.69851 -0.4428058 -0.34702629 -0.59543279 -0.38595832 -388.69851 0 1725200 -388.69851 -388.69851 -0.0071169056 -0.0065706802 -0.0071166051 -0.0076634315 -388.69851 0 1725300 -388.69851 -388.69851 -0.0005812037 -0.001066566 -0.00043460047 -0.00024244463 -388.69851 0 1725400 -388.69851 -388.69851 9.2763959e-07 -8.2270679e-07 2.3014943e-06 1.3041313e-06 -388.69851 0 1725500 -388.69851 -388.69851 1.5077447e-08 1.100967e-08 7.4743889e-09 2.6748283e-08 -388.69851 0 1725581 -388.69851 -388.69851 -1.5305305e-12 7.5925765e-11 -3.0682779e-09 2.9877605e-09 -388.69851 0 Loop time of 0.920622 on 1 procs for 1288 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.686886421 -388.698512825 -388.698512825 Force two-norm initial, final = 0.914477 6.27383e-12 Force max component initial, final = 0.773571 3.65583e-12 Final line search alpha, max atom move = 1 3.65583e-12 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75665 | 0.75665 | 0.75665 | 0.0 | 82.19 Neigh | 0.031251 | 0.031251 | 0.031251 | 0.0 | 3.39 Comm | 0.029143 | 0.029143 | 0.029143 | 0.0 | 3.17 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.03 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.13 Other | | 0.1021 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 83 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725581 -388.77726 -388.77726 -416.72796 -327.74741 -168.12881 -754.30767 -388.77726 0 1725600 -388.786 -388.786 -26.830575 -115.65559 71.906753 -36.742889 -388.786 0 1725700 -388.78882 -388.78882 12.453113 26.912738 25.613181 -15.16658 -388.78882 0 1725800 -388.78891 -388.78891 4.58773 5.9443519 6.5108059 1.3080323 -388.78891 0 1725900 -388.78894 -388.78894 3.046099 4.6205962 0.17251476 4.345186 -388.78894 0 1726000 -388.78901 -388.78901 -0.69549202 -1.5916609 -1.0637743 0.56895916 -388.78901 0 1726100 -388.78901 -388.78901 -0.60474086 -0.93906754 0.10916627 -0.98432129 -388.78901 0 1726200 -388.78901 -388.78901 -0.19896398 -0.16488334 -0.030026592 -0.40198201 -388.78901 0 1726300 -388.78901 -388.78901 0.00081016475 0.0060039267 -0.0017285801 -0.0018448524 -388.78901 0 1726393 -388.78901 -388.78901 7.8833916e-06 0.0026772131 -0.0020350714 -0.00061849157 -388.78901 0 Loop time of 0.615154 on 1 procs for 812 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 = -388.777257133 -388.789012301 -388.789012301 Force two-norm initial, final = 1.03588 4.12443e-06 Force max component initial, final = 0.898829 3.18702e-06 Final line search alpha, max atom move = 1 3.18702e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45401 | 0.45401 | 0.45401 | 0.0 | 73.80 Neigh | 0.077898 | 0.077898 | 0.077898 | 0.0 | 12.66 Comm | 0.02354 | 0.02354 | 0.02354 | 0.0 | 3.83 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.13 Other | | 0.05875 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 210 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726393 -388.88563 -388.88563 -466.97433 -336.02697 -165.73188 -899.16413 -388.88563 0 1726400 -388.89354 -388.89354 -8.2541071 8.0221676 11.291753 -44.076242 -388.89354 0 1726500 -388.89813 -388.89813 7.4075714 9.3831058 2.5180274 10.321581 -388.89813 0 1726600 -388.89816 -388.89816 2.9047751 2.9280252 -0.054030448 5.8403306 -388.89816 0 1726700 -388.89817 -388.89817 3.0797305 6.5330219 1.0339387 1.6722309 -388.89817 0 1726800 -388.89817 -388.89817 1.5130268 3.6983766 1.321376 -0.48067232 -388.89817 0 1726900 -388.89817 -388.89817 1.0787504 2.0138067 -0.24455433 1.4669989 -388.89817 0 1727000 -388.89817 -388.89817 0.26641431 0.37250821 0.50137466 -0.074639948 -388.89817 0 1727100 -388.89817 -388.89817 3.933591 3.8171374 5.3303203 2.6533152 -388.89817 0 1727200 -388.89817 -388.89817 0.16634164 0.17146783 0.14252448 0.18503262 -388.89817 0 1727300 -388.89817 -388.89817 0.0010428867 0.0007895261 0.0011531669 0.0011859672 -388.89817 0 1727400 -388.89817 -388.89817 9.9960076e-06 1.2603126e-05 9.1287521e-06 8.2561443e-06 -388.89817 0 1727500 -388.89817 -388.89817 2.6711524e-08 2.4801515e-08 4.1065956e-08 1.4267102e-08 -388.89817 0 1727562 -388.89817 -388.89817 7.0733217e-08 7.9537921e-08 6.3868463e-08 6.8793268e-08 -388.89817 0 Loop time of 0.892933 on 1 procs for 1169 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.885630509 -388.89817385 -388.89817385 Force two-norm initial, final = 1.19927 1.46569e-10 Force max component initial, final = 1.07041 9.45939e-11 Final line search alpha, max atom move = 1 9.45939e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71938 | 0.71938 | 0.71938 | 0.0 | 80.56 Neigh | 0.027353 | 0.027353 | 0.027353 | 0.0 | 3.06 Comm | 0.026619 | 0.026619 | 0.026619 | 0.0 | 2.98 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.03 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.12 Other | | 0.1183 | | | 13.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727562 -389.00773 -389.00773 -471.05511 -311.44513 -146.82479 -954.89541 -389.00773 0 1727600 -389.01928 -389.01928 46.400272 34.825394 25.993999 78.381423 -389.01928 0 1727700 -389.01998 -389.01998 -1.9574214 -1.203582 5.6501968 -10.318879 -389.01998 0 1727800 -389.02 -389.02 6.9480699 7.2594107 3.4006083 10.184191 -389.02 0 1727900 -389.02001 -389.02001 -0.98446064 -1.2495404 -2.1273864 0.42354488 -389.02001 0 1728000 -389.02001 -389.02001 0.29827301 0.33332579 -0.2370963 0.79858953 -389.02001 0 1728100 -389.02001 -389.02001 -0.77597833 -1.2377875 -0.81926282 -0.27088468 -389.02001 0 1728200 -389.02001 -389.02001 0.017564115 0.23071695 -0.16317946 -0.014845139 -389.02001 0 1728300 -389.02001 -389.02001 0.034545228 0.02272687 0.048708334 0.032200478 -389.02001 0 1728400 -389.02001 -389.02001 0.00064491356 0.0031170789 -0.0020428698 0.00086053163 -389.02001 0 1728469 -389.02001 -389.02001 -0.00014974709 0.00082392177 -0.00042842852 -0.00084473451 -389.02001 0 Loop time of 0.781737 on 1 procs for 907 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007725663 -389.020014576 -389.020014576 Force two-norm initial, final = 1.24934 1.50204e-06 Force max component initial, final = 1.13571 1.00484e-06 Final line search alpha, max atom move = 1 1.00484e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61615 | 0.61615 | 0.61615 | 0.0 | 78.82 Neigh | 0.073842 | 0.073842 | 0.073842 | 0.0 | 9.45 Comm | 0.025052 | 0.025052 | 0.025052 | 0.0 | 3.20 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.11 Other | | 0.06565 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728469 -389.13624 -389.13624 -452.08137 -267.00486 -131.88924 -957.35001 -389.13624 0 1728500 -389.14666 -389.14666 -5.4883491 34.9502 -33.145145 -18.270103 -389.14666 0 1728600 -389.14752 -389.14752 0.06770938 -0.58313933 0.26658092 0.51968654 -389.14752 0 1728700 -389.14752 -389.14752 -0.11965436 0.12338245 -0.1603045 -0.32204103 -389.14752 0 1728800 -389.14752 -389.14752 -0.1639686 -0.24562307 0.05293116 -0.29921388 -389.14752 0 1728900 -389.14752 -389.14752 0.47083671 0.50264025 0.41101333 0.49885656 -389.14752 0 1729000 -389.14752 -389.14752 0.084691645 0.066995661 0.12994443 0.057134845 -389.14752 0 1729100 -389.14752 -389.14752 0.1535137 0.22005897 0.13452861 0.10595353 -389.14752 0 1729200 -389.14752 -389.14752 -0.0014263412 0.0036598884 -0.002173194 -0.0057657179 -389.14752 0 1729300 -389.14752 -389.14752 -2.5432819e-05 0.00011024034 2.6689944e-05 -0.00021322874 -389.14752 0 1729335 -389.14752 -389.14752 0.00011021209 9.8608526e-05 0.00012713585 0.00010489188 -389.14752 0 Loop time of 0.595292 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136239685 -389.147518566 -389.147518566 Force two-norm initial, final = 1.2346 2.46205e-07 Force max component initial, final = 1.13768 1.50971e-07 Final line search alpha, max atom move = 1 1.50971e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47366 | 0.47366 | 0.47366 | 0.0 | 79.57 Neigh | 0.035967 | 0.035967 | 0.035967 | 0.0 | 6.04 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 3.59 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.14 Other | | 0.06331 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729335 -389.26218 -389.26218 -367.14657 -162.3134 -99.963587 -839.16272 -389.26218 0 1729400 -389.27025 -389.27025 4.1092017 10.124109 11.774837 -9.5713404 -389.27025 0 1729500 -389.2706 -389.2706 -0.18669081 0.042726965 0.26596772 -0.86876712 -389.2706 0 1729600 -389.27061 -389.27061 -0.48835088 -1.1383079 -0.2586943 -0.068050398 -389.27061 0 1729700 -389.27061 -389.27061 0.092381824 0.091992632 0.088610276 0.096542565 -389.27061 0 1729800 -389.27061 -389.27061 -0.00031898006 -0.00087901074 -0.00013993595 6.2006519e-05 -389.27061 0 1729900 -389.27061 -389.27061 -0.00033392554 -0.00036135068 -0.00019420229 -0.00044622365 -389.27061 0 1730000 -389.27061 -389.27061 -1.7609215e-07 -1.5781975e-06 4.4808843e-06 -3.4309632e-06 -389.27061 0 1730100 -389.27061 -389.27061 -1.1482158e-07 -1.6640212e-07 -1.3206315e-07 -4.5999456e-08 -389.27061 0 1730200 -389.27061 -389.27061 -3.5149686e-09 4.1379093e-10 1.4432214e-09 -1.2401918e-08 -389.27061 0 1730283 -389.27061 -389.27061 -1.2894265e-09 -2.0356903e-09 -2.0056298e-09 1.7304064e-10 -389.27061 0 Loop time of 0.658404 on 1 procs for 948 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262176818 -389.270606256 -389.270606256 Force two-norm initial, final = 1.06401 4.41091e-12 Force max component initial, final = 0.996503 2.41553e-12 Final line search alpha, max atom move = 1 2.41553e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52802 | 0.52802 | 0.52802 | 0.0 | 80.20 Neigh | 0.035085 | 0.035085 | 0.035085 | 0.0 | 5.33 Comm | 0.021126 | 0.021126 | 0.021126 | 0.0 | 3.21 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.12 Other | | 0.07324 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 115 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730283 -389.37133 -389.37133 -269.40382 -54.431253 -71.162855 -682.61734 -389.37133 0 1730300 -389.37633 -389.37633 -11.890121 -53.874619 28.698239 -10.493984 -389.37633 0 1730400 -389.37703 -389.37703 1.5796003 1.8675805 0.99877789 1.8724425 -389.37703 0 1730500 -389.37703 -389.37703 -1.0309125 -1.2809717 -0.65294814 -1.1588177 -389.37703 0 1730600 -389.37703 -389.37703 -0.034690464 -0.046583051 -0.008629493 -0.048858849 -389.37703 0 1730700 -389.37703 -389.37703 -0.53517994 -0.62298844 -0.36210186 -0.62044954 -389.37703 0 1730800 -389.37703 -389.37703 2.0572218e-05 4.0220136e-05 4.7924863e-05 -2.6428345e-05 -389.37703 0 1730874 -389.37703 -389.37703 9.2175429e-06 -8.134575e-06 4.8187803e-05 -1.2400599e-05 -389.37703 0 Loop time of 0.395513 on 1 procs for 591 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371327834 -389.377031459 -389.377031459 Force two-norm initial, final = 0.8542 6.00868e-08 Force max component initial, final = 0.810181 5.71739e-08 Final line search alpha, max atom move = 1 5.71739e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31852 | 0.31852 | 0.31852 | 0.0 | 80.53 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 5.24 Comm | 0.013891 | 0.013891 | 0.013891 | 0.0 | 3.51 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.14 Other | | 0.04174 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14653 ave 14653 max 14653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14653 Ave neighs/atom = 126.319 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730874 -389.45353 -389.45353 -169.65136 34.269949 -42.191338 -501.0327 -389.45353 0 1730900 -389.45662 -389.45662 60.593577 28.338282 99.962511 53.479938 -389.45662 0 1731000 -389.4568 -389.4568 0.25586498 0.30268522 0.26156221 0.20334753 -389.4568 0 1731100 -389.4568 -389.4568 0.16912993 0.17275284 0.20104598 0.13359097 -389.4568 0 1731200 -389.4568 -389.4568 0.012747263 0.057071554 -0.016835644 -0.0019941209 -389.4568 0 1731300 -389.4568 -389.4568 1.5926982e-05 3.9686237e-05 0.00014481868 -0.00013672398 -389.4568 0 1731400 -389.4568 -389.4568 5.4389555e-07 5.127987e-06 -1.6400781e-06 -1.8562223e-06 -389.4568 0 1731500 -389.4568 -389.4568 -5.419582e-10 9.6458338e-09 5.7328519e-09 -1.700456e-08 -389.4568 0 1731600 -389.4568 -389.4568 1.2218058e-09 4.1557028e-09 1.1594796e-09 -1.649765e-09 -389.4568 0 1731619 -389.4568 -389.4568 1.5113657e-09 -3.9161759e-10 5.4715551e-09 -5.4584048e-10 -389.4568 0 Loop time of 0.588493 on 1 procs for 745 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453527474 -389.456803126 -389.456803126 Force two-norm initial, final = 0.626584 7.32121e-12 Force max component initial, final = 0.594449 6.49046e-12 Final line search alpha, max atom move = 1 6.49046e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47709 | 0.47709 | 0.47709 | 0.0 | 81.07 Neigh | 0.013 | 0.013 | 0.013 | 0.0 | 2.21 Comm | 0.032675 | 0.032675 | 0.032675 | 0.0 | 5.55 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.12 Other | | 0.06486 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731619 -389.50348 -389.50348 -89.791069 39.182513 1.3308314 -309.88655 -389.50348 0 1731700 -389.5048 -389.5048 -15.641767 -21.468804 -32.93947 7.4829727 -389.5048 0 1731800 -389.50482 -389.50482 0.26793693 -0.62264394 0.042959671 1.383495 -389.50482 0 1731900 -389.50482 -389.50482 -0.98466887 -1.1549129 -1.3300752 -0.46901851 -389.50482 0 1732000 -389.50482 -389.50482 0.00031789504 -0.0049647498 0.00051123115 0.0054072038 -389.50482 0 1732100 -389.50482 -389.50482 0.00072276243 0.00064190819 0.00076224694 0.00076413215 -389.50482 0 1732200 -389.50482 -389.50482 1.715691e-07 2.3907334e-06 1.8106305e-07 -2.0570891e-06 -389.50482 0 1732300 -389.50482 -389.50482 1.5711781e-09 -6.5975558e-09 -9.0247263e-09 2.0335817e-08 -389.50482 0 1732380 -389.50482 -389.50482 -1.0811616e-09 -3.514184e-09 -1.466573e-09 1.7372722e-09 -389.50482 0 Loop time of 0.865784 on 1 procs for 761 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503475791 -389.50481673 -389.50481673 Force two-norm initial, final = 0.389514 5.43962e-12 Force max component initial, final = 0.367583 4.16718e-12 Final line search alpha, max atom move = 1 4.16718e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.699 | 0.699 | 0.699 | 0.0 | 80.74 Neigh | 0.018668 | 0.018668 | 0.018668 | 0.0 | 2.16 Comm | 0.033372 | 0.033372 | 0.033372 | 0.0 | 3.85 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.08 Other | | 0.1139 | | | 13.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732380 -389.51983 -389.51983 25.219436 47.275421 55.449255 -27.066369 -389.51983 0 1732400 -389.51984 -389.51984 -0.11678724 -0.47859233 0.13505459 -0.0068239725 -389.51984 0 1732500 -389.51984 -389.51984 -0.081198468 0.085374043 -0.18112711 -0.14784234 -389.51984 0 1732600 -389.51984 -389.51984 -0.0055465039 -0.0023183868 -0.0076037523 -0.0067173725 -389.51984 0 1732700 -389.51984 -389.51984 -0.017564665 -0.035228819 0.007157135 -0.02462231 -389.51984 0 1732800 -389.51984 -389.51984 2.4158522e-06 1.6900479e-05 1.4199433e-05 -2.3852355e-05 -389.51984 0 1732900 -389.51984 -389.51984 2.7004943e-07 2.3665276e-07 2.2490133e-07 3.485942e-07 -389.51984 0 1733000 -389.51984 -389.51984 -1.7090018e-08 -8.3638997e-09 -1.8806621e-08 -2.4099535e-08 -389.51984 0 1733022 -389.51984 -389.51984 -2.1512979e-10 2.0157092e-10 -3.5714446e-10 -4.8981584e-10 -389.51984 0 Loop time of 0.565099 on 1 procs for 642 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.519825338 -389.519836188 -389.519836188 Force two-norm initial, final = 0.0925567 2.43142e-12 Force max component initial, final = 0.0657656 5.81004e-13 Final line search alpha, max atom move = 1 5.81004e-13 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45154 | 0.45154 | 0.45154 | 0.0 | 79.91 Neigh | 0.0018322 | 0.0018322 | 0.0018322 | 0.0 | 0.32 Comm | 0.030043 | 0.030043 | 0.030043 | 0.0 | 5.32 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.11 Other | | 0.08093 | | | 14.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 1733022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733022 -389.50642 -389.50642 119.06551 48.106947 96.904475 212.18509 -389.50642 0 1733100 -389.50709 -389.50709 -1.2557329 -1.0599699 -1.619633 -1.0875958 -389.50709 0 1733200 -389.50709 -389.50709 -0.98941531 -2.530368 -0.60727705 0.16939909 -389.50709 0 1733300 -389.50709 -389.50709 -1.251216 -0.92904305 -1.9890748 -0.83552998 -389.50709 0 1733400 -389.50709 -389.50709 2.8783025 3.1216877 1.2786979 4.2345218 -389.50709 0 1733500 -389.50709 -389.50709 0.0030085808 0.015951474 0.0054021407 -0.012327873 -389.50709 0 1733600 -389.50709 -389.50709 0.00011068779 -8.1652914e-05 0.0012625026 -0.00084878636 -389.50709 0 1733700 -389.50709 -389.50709 -2.5704913e-06 -2.0507003e-06 4.1071415e-06 -9.767915e-06 -389.50709 0 1733753 -389.50709 -389.50709 -1.6162072e-05 -1.7600036e-05 -1.7999407e-05 -1.2886774e-05 -389.50709 0 Loop time of 0.459545 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.506423834 -389.507094618 -389.507094618 Force two-norm initial, final = 0.296776 3.36698e-08 Force max component initial, final = 0.251671 2.13511e-08 Final line search alpha, max atom move = 1 2.13511e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38382 | 0.38382 | 0.38382 | 0.0 | 83.52 Neigh | 0.0089796 | 0.0089796 | 0.0089796 | 0.0 | 1.95 Comm | 0.015779 | 0.015779 | 0.015779 | 0.0 | 3.43 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.14 Other | | 0.05018 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 28 Dangerous builds = 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 : 1733753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733753 -389.47439 -389.47439 116.27005 -29.518679 104.48092 273.84791 -389.47439 0 1733800 -389.47533 -389.47533 -3.2138953 3.0985662 -6.1617499 -6.5785023 -389.47533 0 1733900 -389.47535 -389.47535 -2.646461 -4.2458432 -0.077660833 -3.6158788 -389.47535 0 1734000 -389.47535 -389.47535 -2.7390716 -4.9281297 -2.956358 -0.33272711 -389.47535 0 1734100 -389.47535 -389.47535 -0.96290645 0.24263716 -0.45209147 -2.679265 -389.47535 0 1734200 -389.47536 -389.47536 -0.031488663 -0.051556911 0.008840483 -0.05174956 -389.47536 0 1734300 -389.47536 -389.47536 -0.012959826 -0.026155944 -0.0039848501 -0.008738683 -389.47536 0 1734400 -389.47536 -389.47536 -0.00056908517 -0.0012893873 -0.00019534567 -0.00022252259 -389.47536 0 1734500 -389.47536 -389.47536 3.0779695e-07 0.0001881148 -0.00019680544 9.6140245e-06 -389.47536 0 1734600 -389.47536 -389.47536 -2.2386599e-09 -1.8943674e-09 -8.4558602e-10 -3.9760264e-09 -389.47536 0 1734700 -389.47536 -389.47536 5.7796201e-09 2.0032823e-09 9.5747381e-09 5.7608398e-09 -389.47536 0 1734722 -389.47536 -389.47536 4.1143207e-09 6.2178207e-09 1.2209354e-09 4.9042059e-09 -389.47536 0 Loop time of 0.669911 on 1 procs for 969 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474385003 -389.475355135 -389.475355135 Force two-norm initial, final = 0.3659 9.81274e-12 Force max component initial, final = 0.324856 7.37802e-12 Final line search alpha, max atom move = 1 7.37802e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54558 | 0.54558 | 0.54558 | 0.0 | 81.44 Neigh | 0.015325 | 0.015325 | 0.015325 | 0.0 | 2.29 Comm | 0.025007 | 0.025007 | 0.025007 | 0.0 | 3.73 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.13 Other | | 0.08296 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734722 -389.43111 -389.43111 79.815031 -104.47778 75.990946 267.93193 -389.43111 0 1734800 -389.43197 -389.43197 0.26697602 0.990198 -2.0776067 1.8883368 -389.43197 0 1734900 -389.43198 -389.43198 -0.20311128 -0.22965478 -0.19752516 -0.18215392 -389.43198 0 1735000 -389.43198 -389.43198 -0.0052575242 0.0016525676 -0.0026140412 -0.014811099 -389.43198 0 1735100 -389.43198 -389.43198 -0.0030988093 -0.0030689974 -0.0024656438 -0.0037617866 -389.43198 0 1735200 -389.43198 -389.43198 -9.4818727e-07 -6.1419474e-07 -7.2555311e-07 -1.504814e-06 -389.43198 0 1735240 -389.43198 -389.43198 1.979516e-09 2.4838042e-08 5.8352465e-08 -7.7251959e-08 -389.43198 0 Loop time of 0.522249 on 1 procs for 518 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431105242 -389.431977176 -389.431977176 Force two-norm initial, final = 0.367392 1.55624e-10 Force max component initial, final = 0.317881 9.16382e-11 Final line search alpha, max atom move = 1 9.16382e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37917 | 0.37917 | 0.37917 | 0.0 | 72.60 Neigh | 0.02599 | 0.02599 | 0.02599 | 0.0 | 4.98 Comm | 0.051235 | 0.051235 | 0.051235 | 0.0 | 9.81 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.06522 | | | 12.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14668 ave 14668 max 14668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14668 Ave neighs/atom = 126.448 Neighbor list builds = 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 : 1735240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735240 -389.38312 -389.38312 39.257487 -154.67938 36.0631 236.38874 -389.38312 0 1735300 -389.38377 -389.38377 -4.1344986 -4.0967308 -5.2441529 -3.0626122 -389.38377 0 1735400 -389.38378 -389.38378 -1.0624783 0.30796055 -1.2016536 -2.2937417 -389.38378 0 1735500 -389.38378 -389.38378 -0.24213894 -0.093816067 -0.10171337 -0.53088738 -389.38378 0 1735600 -389.38378 -389.38378 -0.075459112 -0.24075003 -0.27368553 0.28805822 -389.38378 0 1735700 -389.38378 -389.38378 -0.0027275427 -0.003391865 -0.0032211242 -0.0015696387 -389.38378 0 1735800 -389.38378 -389.38378 -9.9706777e-06 -1.208298e-05 -1.2380718e-05 -5.4483347e-06 -389.38378 0 1735900 -389.38378 -389.38378 -7.958009e-08 -2.9038953e-07 -7.4572239e-08 1.2622149e-07 -389.38378 0 1736000 -389.38378 -389.38378 -5.2456446e-08 -4.3156546e-08 -1.0590857e-07 -8.3042249e-09 -389.38378 0 1736100 -389.38378 -389.38378 6.1383611e-10 3.0563125e-09 7.6047112e-10 -1.9752753e-09 -389.38378 0 1736178 -389.38378 -389.38378 -9.8883838e-11 1.4410438e-11 -1.2255816e-10 -1.8850379e-10 -389.38378 0 Loop time of 0.654049 on 1 procs for 938 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383124561 -389.383777291 -389.383777291 Force two-norm initial, final = 0.34894 7.44978e-13 Force max component initial, final = 0.280483 2.23617e-13 Final line search alpha, max atom move = 1 2.23617e-13 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55172 | 0.55172 | 0.55172 | 0.0 | 84.35 Neigh | 0.015137 | 0.015137 | 0.015137 | 0.0 | 2.31 Comm | 0.020744 | 0.020744 | 0.020744 | 0.0 | 3.17 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.14 Other | | 0.0654 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736178 -389.43273 -389.43273 -93.275746 -16.396454 33.961438 -297.39222 -389.43273 0 1736200 -389.43371 -389.43371 11.152748 12.311233 25.635101 -4.4880888 -389.43371 0 1736300 -389.43383 -389.43383 -0.52917495 -8.9055755 -7.302104 14.620155 -389.43383 0 1736400 -389.43384 -389.43384 -1.3418891 0.84629456 -2.6137164 -2.2582455 -389.43384 0 1736500 -389.43384 -389.43384 -0.74725602 -0.50772042 -0.19271657 -1.5413311 -389.43384 0 1736600 -389.43384 -389.43384 -0.026175635 -0.12384045 0.055215959 -0.0099024192 -389.43384 0 1736700 -389.43384 -389.43384 -0.0098991116 -0.006913223 -0.0003673017 -0.02241681 -389.43384 0 1736800 -389.43384 -389.43384 -1.1260532e-05 0.0010871272 -0.0023896344 0.0012687257 -389.43384 0 1736900 -389.43384 -389.43384 1.3739517e-05 1.0979627e-05 1.6934685e-05 1.3304238e-05 -389.43384 0 1737000 -389.43384 -389.43384 -2.1368118e-07 4.6425966e-07 -9.7862863e-07 -1.2667457e-07 -389.43384 0 1737100 -389.43384 -389.43384 3.7403318e-09 1.120035e-08 3.8367328e-09 -3.8160876e-09 -389.43384 0 1737137 -389.43384 -389.43384 -9.7019325e-09 4.1470561e-09 -2.4208796e-08 -9.0440573e-09 -389.43384 0 Loop time of 0.657416 on 1 procs for 959 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432729371 -389.433843422 -389.433843422 Force two-norm initial, final = 0.372876 3.14141e-11 Force max component initial, final = 0.35288 2.87166e-11 Final line search alpha, max atom move = 1 2.87166e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5374 | 0.5374 | 0.5374 | 0.0 | 81.74 Neigh | 0.03526 | 0.03526 | 0.03526 | 0.0 | 5.36 Comm | 0.02132 | 0.02132 | 0.02132 | 0.0 | 3.24 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.12 Other | | 0.06244 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737137 -389.39155 -389.39155 12.659996 -139.74775 -2.6428587 180.37059 -389.39155 0 1737200 -389.3919 -389.3919 -1.1148946 -0.29413023 -2.1831952 -0.86735851 -389.3919 0 1737300 -389.3919 -389.3919 -0.51393179 -0.82229976 0.1506163 -0.87011191 -389.3919 0 1737400 -389.3919 -389.3919 -0.39036375 -0.43829089 -0.88464562 0.15184526 -389.3919 0 1737500 -389.3919 -389.3919 -0.032697822 0.10703859 -0.042479806 -0.16265225 -389.3919 0 1737600 -389.3919 -389.3919 0.00028782395 -0.00076461287 0.001151964 0.00047612067 -389.3919 0 1737700 -389.3919 -389.3919 5.3376844e-05 4.5408176e-05 5.9613029e-05 5.5109329e-05 -389.3919 0 1737800 -389.3919 -389.3919 5.9431308e-08 -1.7226515e-07 4.6341649e-07 -1.1285741e-07 -389.3919 0 1737868 -389.3919 -389.3919 1.2637484e-07 3.6652395e-07 -1.225353e-07 1.3513586e-07 -389.3919 0 Loop time of 0.445229 on 1 procs for 731 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391553523 -389.391903824 -389.391903824 Force two-norm initial, final = 0.277603 4.8948e-10 Force max component initial, final = 0.214 4.34939e-10 Final line search alpha, max atom move = 1 4.34939e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37049 | 0.37049 | 0.37049 | 0.0 | 83.21 Neigh | 0.011325 | 0.011325 | 0.011325 | 0.0 | 2.54 Comm | 0.015147 | 0.015147 | 0.015147 | 0.0 | 3.40 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.14 Other | | 0.04753 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737868 -389.35272 -389.35272 44.47503 -53.657376 -8.9906922 196.07316 -389.35272 0 1737900 -389.35305 -389.35305 -1.6978574 1.0553777 -1.0929197 -5.0560301 -389.35305 0 1738000 -389.35307 -389.35307 -2.8971381 -6.5301445 1.6541829 -3.8154526 -389.35307 0 1738100 -389.35307 -389.35307 -0.76220842 -0.57332959 -1.8476784 0.13438269 -389.35307 0 1738200 -389.35307 -389.35307 -0.33938872 -0.28258365 -0.0090271181 -0.7265554 -389.35307 0 1738300 -389.35307 -389.35307 0.15837811 0.135849 0.18376469 0.15552065 -389.35307 0 1738400 -389.35307 -389.35307 0.00017173715 0.00011821466 0.00055965724 -0.00016266046 -389.35307 0 1738459 -389.35307 -389.35307 6.8530714e-06 0.00019812814 -0.0011216099 0.00094404098 -389.35307 0 Loop time of 0.398804 on 1 procs for 591 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352721921 -389.353074991 -389.353074991 Force two-norm initial, final = 0.248732 1.78028e-06 Force max component initial, final = 0.232632 1.33094e-06 Final line search alpha, max atom move = 1 1.33094e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32614 | 0.32614 | 0.32614 | 0.0 | 81.78 Neigh | 0.017234 | 0.017234 | 0.017234 | 0.0 | 4.32 Comm | 0.013638 | 0.013638 | 0.013638 | 0.0 | 3.42 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.14 Other | | 0.04114 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738459 -389.32011 -389.32011 73.069024 12.194928 1.4440461 205.5681 -389.32011 0 1738500 -389.32043 -389.32043 -3.781325 -1.8232635 -4.9038071 -4.6169044 -389.32043 0 1738600 -389.32045 -389.32045 -0.18965965 -0.73772178 -0.33727623 0.50601907 -389.32045 0 1738700 -389.32045 -389.32045 -0.19358811 -0.43542794 0.0079730666 -0.15330946 -389.32045 0 1738800 -389.32045 -389.32045 -0.077509862 -0.12549526 -0.0094527768 -0.097581551 -389.32045 0 1738900 -389.32045 -389.32045 0.0076839781 0.0045054157 0.0031654809 0.015381038 -389.32045 0 1739000 -389.32045 -389.32045 5.6721708e-08 8.3548843e-07 5.372548e-07 -1.2025781e-06 -389.32045 0 1739100 -389.32045 -389.32045 1.1096637e-07 9.088298e-08 1.1834303e-07 1.2367309e-07 -389.32045 0 1739140 -389.32045 -389.32045 -1.4361841e-09 -5.9928719e-09 -3.5867174e-09 5.271037e-09 -389.32045 0 Loop time of 0.491971 on 1 procs for 681 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320108162 -389.320449418 -389.320449418 Force two-norm initial, final = 0.250399 2.35991e-11 Force max component initial, final = 0.24391 7.11126e-12 Final line search alpha, max atom move = 1 7.11126e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4108 | 0.4108 | 0.4108 | 0.0 | 83.50 Neigh | 0.014207 | 0.014207 | 0.014207 | 0.0 | 2.89 Comm | 0.01596 | 0.01596 | 0.01596 | 0.0 | 3.24 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.15 Other | | 0.05016 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1739140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739140 -389.2958 -389.2958 92.822416 54.603289 11.620909 212.24305 -389.2958 0 1739200 -389.29611 -389.29611 -3.4321225 -6.1397499 0.91791395 -5.0745315 -389.29611 0 1739300 -389.29612 -389.29612 -1.4093062 -0.44890626 -2.1329929 -1.6460195 -389.29612 0 1739400 -389.29612 -389.29612 -0.86780875 -1.0978006 -1.1528505 -0.35277517 -389.29612 0 1739500 -389.29612 -389.29612 -0.34470134 -2.3739068 0.3551396 0.98466314 -389.29612 0 1739600 -389.29612 -389.29612 -0.00067381502 0.014012099 -0.019483582 0.0034500383 -389.29612 0 1739700 -389.29612 -389.29612 -1.7105994e-05 0.00017744694 -0.00014762952 -8.1135398e-05 -389.29612 0 1739800 -389.29612 -389.29612 -6.7421727e-06 -1.2602502e-05 -7.8253098e-06 2.0129401e-07 -389.29612 0 1739900 -389.29612 -389.29612 1.5044688e-07 1.1823965e-07 1.2934661e-07 2.0375439e-07 -389.29612 0 1739962 -389.29612 -389.29612 3.9414217e-09 2.7803588e-09 1.9603804e-08 -1.0559898e-08 -389.29612 0 Loop time of 0.620927 on 1 procs for 822 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295799054 -389.296119749 -389.296119749 Force two-norm initial, final = 0.264776 2.72409e-11 Force max component initial, final = 0.251855 2.32685e-11 Final line search alpha, max atom move = 1 2.32685e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51316 | 0.51316 | 0.51316 | 0.0 | 82.64 Neigh | 0.013428 | 0.013428 | 0.013428 | 0.0 | 2.16 Comm | 0.034553 | 0.034553 | 0.034553 | 0.0 | 5.56 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.12 Other | | 0.05886 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 40 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 : 1739962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739962 -389.27863 -389.27863 89.46244 50.204846 12.658182 205.52429 -389.27863 0 1740000 -389.27888 -389.27888 -0.31940893 -0.63893192 -0.29295893 -0.026335942 -389.27888 0 1740100 -389.2789 -389.2789 0.36588544 0.21371177 0.67516524 0.20877932 -389.2789 0 1740200 -389.2789 -389.2789 0.18941916 0.36469872 -0.25586397 0.45942272 -389.2789 0 1740300 -389.2789 -389.2789 0.016404052 0.019800921 0.026479577 0.002931658 -389.2789 0 1740400 -389.2789 -389.2789 -0.00072375205 -0.0011547235 -0.00036353709 -0.00065299558 -389.2789 0 1740428 -389.2789 -389.2789 0.0020916865 0.0023540123 0.0020313334 0.0018897137 -389.2789 0 Loop time of 0.309344 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278634597 -389.278899039 -389.278899039 Force two-norm initial, final = 0.25421 4.35293e-06 Force max component initial, final = 0.243913 2.79397e-06 Final line search alpha, max atom move = 1 2.79397e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25109 | 0.25109 | 0.25109 | 0.0 | 81.17 Neigh | 0.012376 | 0.012376 | 0.012376 | 0.0 | 4.00 Comm | 0.010883 | 0.010883 | 0.010883 | 0.0 | 3.52 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.14 Other | | 0.03447 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 1740428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740428 -389.267 -389.267 49.512666 -16.30471 -2.7588941 167.6016 -389.267 0 1740500 -389.26715 -389.26715 -0.4859518 1.0206595 -2.9878462 0.50933136 -389.26715 0 1740600 -389.26716 -389.26716 -0.27279258 -0.057354441 -0.22330196 -0.53772134 -389.26716 0 1740700 -389.26716 -389.26716 -0.087964673 -0.15583963 -0.27348929 0.1654349 -389.26716 0 1740800 -389.26716 -389.26716 -0.031859241 -0.027100392 -0.035418055 -0.033059276 -389.26716 0 1740900 -389.26716 -389.26716 -1.0419829e-05 -5.9316218e-05 7.0439077e-05 -4.2382347e-05 -389.26716 0 1740986 -389.26716 -389.26716 -8.6347715e-05 -3.4121868e-05 -0.00014588843 -7.9032846e-05 -389.26716 0 Loop time of 0.735399 on 1 procs for 558 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.266999464 -389.267155444 -389.267155444 Force two-norm initial, final = 0.200903 2.01593e-07 Force max component initial, final = 0.198933 1.73188e-07 Final line search alpha, max atom move = 1 1.73188e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64174 | 0.64174 | 0.64174 | 0.0 | 87.26 Neigh | 0.030432 | 0.030432 | 0.030432 | 0.0 | 4.14 Comm | 0.023508 | 0.023508 | 0.023508 | 0.0 | 3.20 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.07 Other | | 0.0391 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740986 -389.26126 -389.26126 26.196325 -56.941975 -9.5137157 145.04466 -389.26126 0 1741000 -389.26136 -389.26136 -9.3145251 -29.866645 -18.308211 20.23128 -389.26136 0 1741100 -389.26139 -389.26139 1.0492964 0.056236265 1.7300348 1.361618 -389.26139 0 1741200 -389.26139 -389.26139 0.57546171 1.1980632 0.29436424 0.2339577 -389.26139 0 1741300 -389.26139 -389.26139 0.28665125 0.54510435 0.019490956 0.29535844 -389.26139 0 1741400 -389.26139 -389.26139 0.009549324 0.035444683 0.0143632 -0.02115991 -389.26139 0 1741440 -389.26139 -389.26139 0.010957773 0.011386695 0.0056813834 0.01580524 -389.26139 0 Loop time of 0.325774 on 1 procs for 454 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.261259176 -389.261391073 -389.261391073 Force two-norm initial, final = 0.186484 3.41892e-05 Force max component initial, final = 0.172172 1.87583e-05 Final line search alpha, max atom move = 1 1.87583e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27486 | 0.27486 | 0.27486 | 0.0 | 84.37 Neigh | 0.0094573 | 0.0094573 | 0.0094573 | 0.0 | 2.90 Comm | 0.0099692 | 0.0099692 | 0.0099692 | 0.0 | 3.06 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.03 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.13 Other | | 0.03098 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1741440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741440 -389.26451 -389.26451 40.035908 -38.141089 2.627338 155.62147 -389.26451 0 1741500 -389.26466 -389.26466 2.9702223 1.2477821 7.1388853 0.52399943 -389.26466 0 1741600 -389.26466 -389.26466 1.2751139 1.6312439 1.0305954 1.1635022 -389.26466 0 1741700 -389.26467 -389.26467 1.9651493 2.2994699 1.0032174 2.5927605 -389.26467 0 1741800 -389.26467 -389.26467 -0.26913382 -1.3333931 -1.5727337 2.0987253 -389.26467 0 1741900 -389.26467 -389.26467 -0.61394438 -0.87320399 -0.49467715 -0.47395201 -389.26467 0 1742000 -389.26467 -389.26467 -0.54200499 -0.60961835 -0.65136454 -0.36503208 -389.26467 0 1742100 -389.26467 -389.26467 -0.23283395 -0.23906873 -0.18233465 -0.27709847 -389.26467 0 1742200 -389.26467 -389.26467 0.2915632 0.27768224 0.24184254 0.35516482 -389.26467 0 1742300 -389.26467 -389.26467 -0.016730358 -0.014175253 -0.010835757 -0.025180065 -389.26467 0 1742400 -389.26467 -389.26467 0.020960258 0.049669427 0.047442303 -0.034230955 -389.26467 0 1742499 -389.26467 -389.26467 -0.00013286523 2.2206989e-05 0.004378056 -0.0047988587 -389.26467 0 Loop time of 0.681859 on 1 procs for 1059 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264506531 -389.264669545 -389.264669545 Force two-norm initial, final = 0.192137 1.01611e-05 Force max component initial, final = 0.184737 5.69584e-06 Final line search alpha, max atom move = 1 5.69584e-06 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57187 | 0.57187 | 0.57187 | 0.0 | 83.87 Neigh | 0.012513 | 0.012513 | 0.012513 | 0.0 | 1.84 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 3.42 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.14 Other | | 0.07299 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1742499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742499 -389.27724 -389.27724 63.479096 7.2757002 20.239392 162.9222 -389.27724 0 1742500 -389.27725 -389.27725 -47.184953 -74.220812 -70.002946 2.6688985 -389.27725 0 1742600 -389.27742 -389.27742 0.73920887 0.64119988 0.95803868 0.61838805 -389.27742 0 1742700 -389.27742 -389.27742 0.27331678 0.30275206 0.21781466 0.29938362 -389.27742 0 1742800 -389.27742 -389.27742 -0.11647237 -0.034750647 -0.2305771 -0.084089358 -389.27742 0 1742900 -389.27742 -389.27742 -0.086336565 -0.080504878 -0.10948878 -0.069016035 -389.27742 0 1743000 -389.27742 -389.27742 4.0820601e-06 0.00010247465 -0.00017664144 8.6412969e-05 -389.27742 0 1743100 -389.27742 -389.27742 2.4134742e-08 2.081745e-08 -3.008596e-09 5.4595373e-08 -389.27742 0 1743110 -389.27742 -389.27742 -8.891403e-09 2.1404371e-08 -9.374678e-09 -3.8703901e-08 -389.27742 0 Loop time of 0.506674 on 1 procs for 611 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277235291 -389.277419265 -389.277419265 Force two-norm initial, final = 0.197666 1.97997e-10 Force max component initial, final = 0.193418 4.59436e-11 Final line search alpha, max atom move = 1 4.59436e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43688 | 0.43688 | 0.43688 | 0.0 | 86.23 Neigh | 0.013289 | 0.013289 | 0.013289 | 0.0 | 2.62 Comm | 0.013625 | 0.013625 | 0.013625 | 0.0 | 2.69 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.12 Other | | 0.04216 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743110 -389.29755 -389.29755 95.931078 77.481254 37.736254 172.57573 -389.29755 0 1743200 -389.29774 -389.29774 -0.36267867 -0.83833896 -1.0482885 0.79859139 -389.29774 0 1743300 -389.29774 -389.29774 -0.43379287 -0.31263285 -0.44811839 -0.54062736 -389.29774 0 1743400 -389.29774 -389.29774 -0.15276224 -0.14832639 -0.10253829 -0.20742204 -389.29774 0 1743500 -389.29774 -389.29774 -0.0028855037 0.01924584 -0.00029066255 -0.027611689 -389.29774 0 1743600 -389.29774 -389.29774 0.00050772765 -0.0001209934 -0.00033644741 0.0019806238 -389.29774 0 1743700 -389.29774 -389.29774 -1.3452249e-05 6.3577622e-05 -6.4439757e-05 -3.9494611e-05 -389.29774 0 1743786 -389.29774 -389.29774 -3.4634759e-06 -9.5952232e-06 6.3760136e-07 -1.4328059e-06 -389.29774 0 Loop time of 0.542209 on 1 procs for 676 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297547083 -389.297741641 -389.297741641 Force two-norm initial, final = 0.231126 1.20046e-08 Force max component initial, final = 0.2049 1.13939e-08 Final line search alpha, max atom move = 1 1.13939e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44186 | 0.44186 | 0.44186 | 0.0 | 81.49 Neigh | 0.025657 | 0.025657 | 0.025657 | 0.0 | 4.73 Comm | 0.014193 | 0.014193 | 0.014193 | 0.0 | 2.62 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.11 Other | | 0.0598 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743786 -389.32293 -389.32293 106.11033 134.98031 35.784167 147.5665 -389.32293 0 1743800 -389.32304 -389.32304 0.53632392 5.6953357 -7.9623993 3.8760354 -389.32304 0 1743900 -389.32308 -389.32308 -2.2540094 -1.4723152 0.999882 -6.289595 -389.32308 0 1744000 -389.32309 -389.32309 -1.1845738 -2.2721659 -0.94250342 -0.33905224 -389.32309 0 1744100 -389.32309 -389.32309 -0.15660489 -0.22263505 -0.28448303 0.037303395 -389.32309 0 1744200 -389.32309 -389.32309 0.03394941 0.21619061 -0.077889554 -0.036452824 -389.32309 0 1744300 -389.32309 -389.32309 0.00026371879 0.00048244618 -0.00077370331 0.0010824135 -389.32309 0 1744400 -389.32309 -389.32309 7.3407696e-05 8.0402038e-05 4.3595053e-05 9.6225998e-05 -389.32309 0 1744500 -389.32309 -389.32309 -3.7046832e-07 -4.5836305e-07 -3.9253919e-07 -2.6050271e-07 -389.32309 0 1744600 -389.32309 -389.32309 -5.393931e-09 -4.9277439e-09 -4.7168797e-09 -6.5371695e-09 -389.32309 0 1744700 -389.32309 -389.32309 2.0757432e-09 -6.1622739e-09 1.1582936e-08 8.0656778e-10 -389.32309 0 1744706 -389.32309 -389.32309 1.3011724e-09 1.3866312e-09 1.0692541e-09 1.4476318e-09 -389.32309 0 Loop time of 0.952356 on 1 procs for 920 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322932432 -389.323085645 -389.323085645 Force two-norm initial, final = 0.242799 3.45275e-12 Force max component initial, final = 0.175232 1.71907e-12 Final line search alpha, max atom move = 1 1.71907e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81161 | 0.81161 | 0.81161 | 0.0 | 85.22 Neigh | 0.008678 | 0.008678 | 0.008678 | 0.0 | 0.91 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 2.14 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.09 Other | | 0.1106 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 1744706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744706 -389.34931 -389.34931 54.391567 92.764051 12.832974 57.577675 -389.34931 0 1744800 -389.34939 -389.34939 0.71141287 0.94990849 0.34384675 0.84048338 -389.34939 0 1744900 -389.34939 -389.34939 0.96872119 1.0295897 -0.4228073 2.2993811 -389.34939 0 1745000 -389.34939 -389.34939 0.26950771 0.61748421 0.21612338 -0.025084457 -389.34939 0 1745100 -389.34939 -389.34939 -0.16967122 -0.1492241 -0.2587988 -0.10099075 -389.34939 0 1745200 -389.34939 -389.34939 6.518378e-05 0.00024400595 -3.7975157e-05 -1.0479451e-05 -389.34939 0 1745214 -389.34939 -389.34939 6.3678136e-06 -1.287723e-05 -2.4401379e-06 3.4420809e-05 -389.34939 0 Loop time of 0.414674 on 1 procs for 508 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349311137 -389.349386581 -389.349386581 Force two-norm initial, final = 0.13423 1.4575e-07 Force max component initial, final = 0.110174 4.08823e-08 Final line search alpha, max atom move = 1 4.08823e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35512 | 0.35512 | 0.35512 | 0.0 | 85.64 Neigh | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.30 Comm | 0.009881 | 0.009881 | 0.009881 | 0.0 | 2.38 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.01653 | 0.01653 | 0.01653 | 0.0 | 3.99 Other | | 0.03181 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745214 -389.37066 -389.37066 5.4525413 27.832904 -1.9104424 -9.5648379 -389.37066 0 1745300 -389.37074 -389.37074 -0.052672759 -0.047852074 -0.024662888 -0.085503315 -389.37074 0 1745400 -389.37074 -389.37074 -0.0084393173 -0.01684564 0.026322446 -0.034794758 -389.37074 0 1745500 -389.37074 -389.37074 -0.024863159 -0.030626814 -0.016464098 -0.027498565 -389.37074 0 1745559 -389.37074 -389.37074 0.0012632995 -0.0022906021 0.0016424202 0.0044380802 -389.37074 0 Loop time of 0.233728 on 1 procs for 345 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370660707 -389.370742826 -389.370742826 Force two-norm initial, final = 0.048207 6.6692e-06 Force max component initial, final = 0.0330591 5.27157e-06 Final line search alpha, max atom move = 1 5.27157e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19716 | 0.19716 | 0.19716 | 0.0 | 84.36 Neigh | 0.0026731 | 0.0026731 | 0.0026731 | 0.0 | 1.14 Comm | 0.0077815 | 0.0077815 | 0.0077815 | 0.0 | 3.33 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.14 Other | | 0.02571 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1745559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745559 -389.38178 -389.38178 -55.005721 -58.690119 -7.5255971 -98.801447 -389.38178 0 1745600 -389.38193 -389.38193 6.4209979 4.6263117 6.9517816 7.6849005 -389.38193 0 1745700 -389.38195 -389.38195 0.19865737 0.20713554 0.14064298 0.24819359 -389.38195 0 1745800 -389.38195 -389.38195 0.00036434652 -7.9278722e-05 0.00080430718 0.00036801109 -389.38195 0 1745816 -389.38195 -389.38195 0.0043505892 -0.0029671196 0.0086739336 0.0073449538 -389.38195 0 Loop time of 0.185582 on 1 procs for 257 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381782725 -389.381952738 -389.381952738 Force two-norm initial, final = 0.140428 1.40938e-05 Force max component initial, final = 0.117353 1.03009e-05 Final line search alpha, max atom move = 1 1.03009e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14785 | 0.14785 | 0.14785 | 0.0 | 79.67 Neigh | 0.01156 | 0.01156 | 0.01156 | 0.0 | 6.23 Comm | 0.0064306 | 0.0064306 | 0.0064306 | 0.0 | 3.47 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.17 Other | | 0.01938 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745816 -389.37868 -389.37868 -92.519797 -102.78635 -11.294319 -163.47872 -389.37868 0 1745900 -389.37892 -389.37892 -8.8553513 -8.703694 -15.35495 -2.5074095 -389.37892 0 1746000 -389.37895 -389.37895 -0.19820732 -1.694221 0.93665817 0.16294087 -389.37895 0 1746100 -389.37895 -389.37895 -0.44776472 -0.38856979 -0.94863612 -0.0060882534 -389.37895 0 1746200 -389.37895 -389.37895 -0.081063788 -0.074667159 -0.082435478 -0.086088728 -389.37895 0 1746300 -389.37895 -389.37895 -0.010818169 0.0062240564 -0.051130364 0.012451799 -389.37895 0 1746400 -389.37895 -389.37895 -6.4052536e-06 1.0329126e-05 -7.4042008e-06 -2.2140686e-05 -389.37895 0 1746500 -389.37895 -389.37895 4.2527727e-06 -1.5655918e-05 1.1648683e-05 1.6765553e-05 -389.37895 0 1746529 -389.37895 -389.37895 6.1936604e-06 6.4235834e-06 6.3710784e-06 5.7863195e-06 -389.37895 0 Loop time of 0.502622 on 1 procs for 713 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378679455 -389.37894741 -389.37894741 Force two-norm initial, final = 0.231398 1.28787e-08 Force max component initial, final = 0.194153 7.62775e-09 Final line search alpha, max atom move = 1 7.62775e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39485 | 0.39485 | 0.39485 | 0.0 | 78.56 Neigh | 0.039179 | 0.039179 | 0.039179 | 0.0 | 7.79 Comm | 0.017793 | 0.017793 | 0.017793 | 0.0 | 3.54 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.13 Other | | 0.05001 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746529 -389.35775 -389.35775 -67.068512 -96.77367 -6.4076212 -98.024244 -389.35775 0 1746600 -389.35783 -389.35783 -0.040287832 2.4144638 -0.40444819 -2.1308792 -389.35783 0 1746700 -389.35783 -389.35783 0.040484876 0.075839076 0.48175114 -0.43613558 -389.35783 0 1746800 -389.35784 -389.35784 -0.10781494 -0.71805956 -0.11520009 0.50981485 -389.35784 0 1746896 -389.35784 -389.35784 -0.028744308 -0.035905158 -0.026208857 -0.024118908 -389.35784 0 Loop time of 0.272511 on 1 procs for 367 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357751465 -389.357835492 -389.357835492 Force two-norm initial, final = 0.165582 0.000107311 Force max component initial, final = 0.116396 4.26331e-05 Final line search alpha, max atom move = 1 4.26331e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23388 | 0.23388 | 0.23388 | 0.0 | 85.83 Neigh | 0.0037227 | 0.0037227 | 0.0037227 | 0.0 | 1.37 Comm | 0.0080752 | 0.0080752 | 0.0080752 | 0.0 | 2.96 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.13 Other | | 0.02642 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746896 -389.31157 -389.31157 16.849388 -77.938084 16.678236 111.80801 -389.31157 0 1746900 -389.31221 -389.31221 62.953956 -2.2236953 -30.643277 221.72884 -389.31221 0 1747000 -389.31234 -389.31234 0.25475655 0.35444473 0.17561005 0.23421486 -389.31234 0 1747100 -389.31234 -389.31234 0.19564133 -0.066185194 0.20830449 0.44480468 -389.31234 0 1747200 -389.31234 -389.31234 0.30339995 0.22129865 0.29844462 0.39045657 -389.31234 0 1747300 -389.31234 -389.31234 0.023357997 0.049514051 -0.11438042 0.13494036 -389.31234 0 1747400 -389.31234 -389.31234 -0.0063985623 -0.0099244384 -0.0053437159 -0.0039275326 -389.31234 0 1747500 -389.31234 -389.31234 -3.7568223e-06 7.737055e-05 -1.0369466e-05 -7.827155e-05 -389.31234 0 1747544 -389.31234 -389.31234 -2.2155409e-08 1.8235381e-07 8.3187867e-09 -2.5713882e-07 -389.31234 0 Loop time of 0.41842 on 1 procs for 648 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311570473 -389.312339366 -389.312339366 Force two-norm initial, final = 0.193859 2.30171e-09 Force max component initial, final = 0.132749 6.52797e-10 Final line search alpha, max atom move = 1 6.52797e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35246 | 0.35246 | 0.35246 | 0.0 | 84.24 Neigh | 0.0075366 | 0.0075366 | 0.0075366 | 0.0 | 1.80 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 3.26 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.04 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.14 Other | | 0.04405 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 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 : 1747544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747544 -389.23782 -389.23782 107.79642 -18.078144 44.426779 297.04063 -389.23782 0 1747600 -389.24018 -389.24018 0.66822103 2.2771557 0.34271778 -0.61521041 -389.24018 0 1747700 -389.24019 -389.24019 1.9232615 3.1705323 0.71461118 1.8846411 -389.24019 0 1747800 -389.24019 -389.24019 2.8729716 1.3750058 2.0201799 5.2237291 -389.24019 0 1747900 -389.24019 -389.24019 6.2802148 6.5785921 6.0835481 6.1785041 -389.24019 0 1748000 -389.2402 -389.2402 0.40542765 0.088047384 0.40752913 0.72070644 -389.2402 0 1748100 -389.2402 -389.2402 0.29775792 0.3142785 0.055075084 0.52392018 -389.2402 0 1748200 -389.2402 -389.2402 0.39527629 0.4947415 0.69459577 -0.0035084117 -389.2402 0 1748300 -389.2402 -389.2402 0.041344184 -0.093751981 -0.13549863 0.35328316 -389.2402 0 1748400 -389.2402 -389.2402 0.033526806 0.047475458 0.035534479 0.01757048 -389.2402 0 1748500 -389.2402 -389.2402 -6.724553e-05 0.00041194185 -3.6973344e-05 -0.00057670509 -389.2402 0 1748600 -389.2402 -389.2402 2.4636728e-08 2.1385996e-05 -3.3577567e-05 1.2265482e-05 -389.2402 0 1748694 -389.2402 -389.2402 4.3472185e-09 -3.9297566e-08 -2.3322837e-08 7.5662058e-08 -389.2402 0 Loop time of 1.39988 on 1 procs for 1150 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237817023 -389.240200875 -389.240200875 Force two-norm initial, final = 0.401057 1.20045e-10 Force max component initial, final = 0.352688 8.98258e-11 Final line search alpha, max atom move = 1 8.98258e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 85.67 Neigh | 0.014429 | 0.014429 | 0.014429 | 0.0 | 1.03 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 1.76 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.08 Other | | 0.1602 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14666 Ave neighs/atom = 126.431 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748694 -389.14177 -389.14177 222.73753 93.395611 66.613423 508.20354 -389.14177 0 1748700 -389.14553 -389.14553 11.811274 3.6463696 9.0839157 22.703536 -389.14553 0 1748800 -389.14655 -389.14655 -0.91514701 -1.7435551 0.18533763 -1.1872236 -389.14655 0 1748900 -389.14655 -389.14655 0.079697482 -0.15697908 -0.23633465 0.63240617 -389.14655 0 1749000 -389.14655 -389.14655 0.0048638868 0.004895476 0.0051365271 0.0045596573 -389.14655 0 1749100 -389.14655 -389.14655 4.4139033e-07 6.1042365e-06 -4.0852992e-06 -6.9476627e-07 -389.14655 0 1749200 -389.14655 -389.14655 3.2466397e-08 3.9474921e-08 2.4581981e-08 3.3342288e-08 -389.14655 0 1749255 -389.14655 -389.14655 4.737889e-09 2.2982473e-08 5.6175142e-09 -1.438632e-08 -389.14655 0 Loop time of 0.389229 on 1 procs for 561 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141766779 -389.146550457 -389.146550457 Force two-norm initial, final = 0.668291 3.34062e-11 Force max component initial, final = 0.60351 2.73072e-11 Final line search alpha, max atom move = 1 2.73072e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31177 | 0.31177 | 0.31177 | 0.0 | 80.10 Neigh | 0.022908 | 0.022908 | 0.022908 | 0.0 | 5.89 Comm | 0.013712 | 0.013712 | 0.013712 | 0.0 | 3.52 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.14 Other | | 0.04018 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749255 -389.0328 -389.0328 335.84718 220.51071 100.72967 686.30115 -389.0328 0 1749300 -389.04003 -389.04003 -1.5793774 -5.7747519 -2.0438514 3.080471 -389.04003 0 1749400 -389.04025 -389.04025 -4.2820308 -7.7075253 -1.4085042 -3.7300629 -389.04025 0 1749500 -389.04026 -389.04026 -1.9616763 -3.7272227 -1.9742377 -0.18356861 -389.04026 0 1749600 -389.04026 -389.04026 -1.6217535 -0.45374283 -3.6462161 -0.76530146 -389.04026 0 1749700 -389.04027 -389.04027 -0.018733942 0.01631233 0.064469414 -0.13698357 -389.04027 0 1749733 -389.04027 -389.04027 0.00091003789 0.00086586016 0.0038991389 -0.0020348854 -389.04027 0 Loop time of 0.35322 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032804133 -389.040265962 -389.040265962 Force two-norm initial, final = 0.917746 1.11049e-05 Force max component initial, final = 0.815285 4.63395e-06 Final line search alpha, max atom move = 1 4.63395e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26814 | 0.26814 | 0.26814 | 0.0 | 75.91 Neigh | 0.037882 | 0.037882 | 0.037882 | 0.0 | 10.72 Comm | 0.012928 | 0.012928 | 0.012928 | 0.0 | 3.66 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.12 Other | | 0.03376 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 109 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749733 -388.92104 -388.92104 413.20644 301.53849 139.59842 798.48242 -388.92104 0 1749800 -388.93029 -388.93029 -48.943472 -67.800641 -26.491475 -52.538301 -388.93029 0 1749900 -388.93048 -388.93048 -8.0817857 -12.096522 -8.8623585 -3.2864762 -388.93048 0 1750000 -388.93049 -388.93049 -3.4557509 -3.8214235 -3.9303602 -2.6154691 -388.93049 0 1750100 -388.93051 -388.93051 0.029795761 -0.2371722 0.27649291 0.050066567 -388.93051 0 1750200 -388.93051 -388.93051 -0.0078041269 0.10458886 0.027965661 -0.1559669 -388.93051 0 1750300 -388.93051 -388.93051 -0.012238466 -0.01216783 -0.01611322 -0.0084343483 -388.93051 0 1750400 -388.93051 -388.93051 -0.0059350201 -0.005793396 -0.0059258243 -0.0060858398 -388.93051 0 1750435 -388.93051 -388.93051 0.0017988017 0.0023258124 0.0019217942 0.0011487984 -388.93051 0 Loop time of 0.604126 on 1 procs for 702 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 = -388.921038706 -388.930510142 -388.930510142 Force two-norm initial, final = 1.08155 4.10078e-06 Force max component initial, final = 0.949052 2.76646e-06 Final line search alpha, max atom move = 1 2.76646e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49298 | 0.49298 | 0.49298 | 0.0 | 81.60 Neigh | 0.043011 | 0.043011 | 0.043011 | 0.0 | 7.12 Comm | 0.017958 | 0.017958 | 0.017958 | 0.0 | 2.97 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.10 Other | | 0.04945 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750435 -388.81325 -388.81325 427.93292 307.05617 149.45367 827.28892 -388.81325 0 1750500 -388.82346 -388.82346 -67.645799 -124.6534 -60.568887 -17.715107 -388.82346 0 1750600 -388.82362 -388.82362 1.7753984 3.27875 1.7664752 0.28096999 -388.82362 0 1750700 -388.82363 -388.82363 -0.45198735 -1.1632331 0.19678864 -0.38951753 -388.82363 0 1750800 -388.82363 -388.82363 0.00304001 0.024762689 0.026481456 -0.042124114 -388.82363 0 1750900 -388.82363 -388.82363 0.058992567 0.10282433 -0.0011125917 0.07526596 -388.82363 0 1751000 -388.82363 -388.82363 0.00067218113 -0.002214395 0.0068631784 -0.00263224 -388.82363 0 1751100 -388.82363 -388.82363 0.00017270894 0.00019189125 0.00014372123 0.00018251434 -388.82363 0 1751200 -388.82363 -388.82363 3.6979243e-08 1.3333135e-07 1.8026677e-07 -2.026604e-07 -388.82363 0 1751300 -388.82363 -388.82363 7.8659941e-09 1.0743038e-08 1.9608657e-08 -6.7537127e-09 -388.82363 0 1751357 -388.82363 -388.82363 -1.5656674e-08 -1.4397667e-08 -8.8064713e-09 -2.3765884e-08 -388.82363 0 Loop time of 0.765733 on 1 procs for 922 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 = -388.813248178 -388.823627104 -388.823627104 Force two-norm initial, final = 1.11601 3.56692e-11 Force max component initial, final = 0.983949 2.82672e-11 Final line search alpha, max atom move = 1 2.82672e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62159 | 0.62159 | 0.62159 | 0.0 | 81.18 Neigh | 0.027228 | 0.027228 | 0.027228 | 0.0 | 3.56 Comm | 0.050175 | 0.050175 | 0.050175 | 0.0 | 6.55 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.11 Other | | 0.06576 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 72 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751357 -388.71581 -388.71581 437.98367 333.528 163.20832 817.21469 -388.71581 0 1751400 -388.72647 -388.72647 7.6874497 5.5797085 10.235132 7.2475087 -388.72647 0 1751500 -388.72679 -388.72679 -4.0480415 -5.2717148 -0.21779249 -6.6546171 -388.72679 0 1751600 -388.7268 -388.7268 -2.0192968 0.84201205 -3.7658152 -3.1340873 -388.7268 0 1751700 -388.7268 -388.7268 -1.3003682 -1.8461899 -2.4453998 0.39048501 -388.7268 0 1751800 -388.72681 -388.72681 0.375948 0.31675528 0.43650059 0.37458812 -388.72681 0 1751900 -388.72681 -388.72681 0.003262841 0.0016261248 0.0048994702 0.0032629281 -388.72681 0 1752000 -388.72681 -388.72681 0.0063657591 0.0054177274 0.0083537882 0.0053257615 -388.72681 0 1752100 -388.72681 -388.72681 -2.4839001e-05 -7.213513e-07 -5.0088467e-05 -2.3707186e-05 -388.72681 0 1752200 -388.72681 -388.72681 1.4674048e-07 -1.320234e-07 4.8489211e-07 8.7352712e-08 -388.72681 0 1752300 -388.72681 -388.72681 -2.2812399e-09 3.915805e-09 -1.0683086e-09 -9.691216e-09 -388.72681 0 1752331 -388.72681 -388.72681 1.3423566e-09 1.0729699e-09 -7.0084746e-10 3.6549473e-09 -388.72681 0 Loop time of 0.724065 on 1 procs for 974 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.715806722 -388.726807732 -388.726807732 Force two-norm initial, final = 1.1164 7.23949e-12 Force max component initial, final = 0.972698 4.35054e-12 Final line search alpha, max atom move = 1 4.35054e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5966 | 0.5966 | 0.5966 | 0.0 | 82.40 Neigh | 0.034089 | 0.034089 | 0.034089 | 0.0 | 4.71 Comm | 0.022501 | 0.022501 | 0.022501 | 0.0 | 3.11 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.12 Other | | 0.06981 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752331 -388.63521 -388.63521 420.44501 331.31257 161.13612 768.88633 -388.63521 0 1752400 -388.64644 -388.64644 -71.955403 -15.423463 -129.44798 -70.99477 -388.64644 0 1752500 -388.64668 -388.64668 3.338111 3.9856442 2.8008965 3.2277923 -388.64668 0 1752600 -388.64668 -388.64668 1.0574545 0.30747972 0.47365268 2.3912311 -388.64668 0 1752700 -388.64669 -388.64669 -1.2996812 -1.509586 -1.2896081 -1.0998495 -388.64669 0 1752800 -388.64669 -388.64669 0.23732621 0.50476233 0.11968202 0.087534293 -388.64669 0 1752900 -388.64669 -388.64669 0.00064233721 0.00078281483 0.00057878535 0.00056541144 -388.64669 0 1753000 -388.64669 -388.64669 8.474708e-06 7.9686988e-06 8.6965943e-06 8.7588307e-06 -388.64669 0 1753100 -388.64669 -388.64669 5.277105e-06 5.6662412e-06 5.1351757e-06 5.0298983e-06 -388.64669 0 1753192 -388.64669 -388.64669 6.3037807e-09 -7.4423769e-09 1.7076789e-09 2.464604e-08 -388.64669 0 Loop time of 0.665502 on 1 procs for 861 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635214913 -388.646693149 -388.646693149 Force two-norm initial, final = 1.05747 3.94037e-11 Force max component initial, final = 0.915955 2.93586e-11 Final line search alpha, max atom move = 1 2.93586e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55235 | 0.55235 | 0.55235 | 0.0 | 83.00 Neigh | 0.029533 | 0.029533 | 0.029533 | 0.0 | 4.44 Comm | 0.020672 | 0.020672 | 0.020672 | 0.0 | 3.11 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.12 Other | | 0.062 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753192 -388.57678 -388.57678 400.19364 369.42126 152.37749 678.78217 -388.57678 0 1753200 -388.58376 -388.58376 330.0105 209.88161 102.66878 677.48109 -388.58376 0 1753300 -388.59138 -388.59138 -7.851778 -13.727754 -9.3232087 -0.50437081 -388.59138 0 1753400 -388.59156 -388.59156 -0.4487174 -0.53034142 -0.026320004 -0.78949077 -388.59156 0 1753500 -388.59156 -388.59156 0.17167191 0.11663481 0.25216279 0.14621815 -388.59156 0 1753600 -388.59157 -388.59157 0.0019977334 0.18232083 -0.11155463 -0.064773003 -388.59157 0 1753700 -388.59157 -388.59157 0.010140465 0.089527671 0.0024070876 -0.061513363 -388.59157 0 1753800 -388.59157 -388.59157 0.00667174 0.0093982711 0.0023807491 0.0082361998 -388.59157 0 1753838 -388.59157 -388.59157 0.0010174111 -0.005000828 0.011160223 -0.0031071623 -388.59157 0 Loop time of 0.765453 on 1 procs for 646 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 = -388.576783461 -388.591565806 -388.591565806 Force two-norm initial, final = 0.972887 1.64587e-05 Force max component initial, final = 0.809411 1.33326e-05 Final line search alpha, max atom move = 1 1.33326e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64446 | 0.64446 | 0.64446 | 0.0 | 84.19 Neigh | 0.033637 | 0.033637 | 0.033637 | 0.0 | 4.39 Comm | 0.029347 | 0.029347 | 0.029347 | 0.0 | 3.83 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.08 Other | | 0.05725 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14530 ave 14530 max 14530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14530 Ave neighs/atom = 125.259 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753838 -388.55661 -388.55661 381.65486 423.11447 121.03732 600.81279 -388.55661 0 1753900 -388.57295 -388.57295 12.27293 51.481271 -12.976344 -1.6861362 -388.57295 0 1754000 -388.5748 -388.5748 22.061803 27.590133 39.159133 -0.56385801 -388.5748 0 1754100 -388.57495 -388.57495 9.2037872 9.6370542 -0.97072449 18.945032 -388.57495 0 1754200 -388.57502 -388.57502 1.5822102 5.6995913 11.746685 -12.699645 -388.57502 0 1754300 -388.57504 -388.57504 -1.3674453 -0.76468468 -3.392444 0.054792883 -388.57504 0 1754400 -388.57505 -388.57505 -2.3391 -3.4750142 -2.9070993 -0.63518646 -388.57505 0 1754500 -388.57505 -388.57505 -1.3010598 -1.2684799 -2.3295245 -0.30517496 -388.57505 0 1754600 -388.57505 -388.57505 -0.014394063 0.023771201 0.39063197 -0.45758536 -388.57505 0 1754700 -388.57505 -388.57505 0.018750282 0.12456586 -0.12169269 0.053377676 -388.57505 0 1754800 -388.57505 -388.57505 -0.0035597185 0.0049285174 -0.01119653 -0.0044111434 -388.57505 0 1754900 -388.57505 -388.57505 -0.00025966037 0.0033564564 -0.00098789872 -0.0031475387 -388.57505 0 1755000 -388.57505 -388.57505 -6.9194059e-07 -4.2604801e-06 -8.3877495e-07 3.0234333e-06 -388.57505 0 1755003 -388.57505 -388.57505 4.343637e-06 1.2894785e-05 -1.1802249e-05 1.1938376e-05 -388.57505 0 Loop time of 1.04751 on 1 procs for 1165 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.556609736 -388.575053436 -388.575053436 Force two-norm initial, final = 0.912122 3.9576e-08 Force max component initial, final = 0.717563 1.54295e-08 Final line search alpha, max atom move = 1 1.54295e-08 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80263 | 0.80263 | 0.80263 | 0.0 | 76.62 Neigh | 0.1018 | 0.1018 | 0.1018 | 0.0 | 9.72 Comm | 0.058607 | 0.058607 | 0.058607 | 0.0 | 5.59 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.11 Other | | 0.0831 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 294 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755003 -388.57551 -388.57551 353.65879 408.11225 114.21731 538.64682 -388.57551 0 1755100 -388.58412 -388.58412 46.050796 142.87416 38.03298 -42.754749 -388.58412 0 1755200 -388.58457 -388.58457 -2.7523416 -8.8963149 3.8160834 -3.1767933 -388.58457 0 1755300 -388.58459 -388.58459 1.1951412 0.8906763 2.1177393 0.5770079 -388.58459 0 1755400 -388.5846 -388.5846 1.3435212 3.6614559 -0.83140508 1.2005127 -388.5846 0 1755500 -388.5846 -388.5846 0.59494888 0.20910806 0.91020718 0.66553141 -388.5846 0 1755600 -388.5846 -388.5846 0.28727593 0.1004288 0.2719265 0.48947247 -388.5846 0 1755700 -388.5846 -388.5846 0.084057123 0.12097746 0.05806264 0.073131274 -388.5846 0 1755800 -388.5846 -388.5846 -0.00010044541 -0.00014814963 -0.00013025002 -2.2936577e-05 -388.5846 0 1755900 -388.5846 -388.5846 -1.0567233e-07 -8.0303072e-07 -3.0388988e-06 3.5249125e-06 -388.5846 0 1755966 -388.5846 -388.5846 -1.5643421e-07 -9.2209205e-08 -5.382627e-08 -3.2326716e-07 -388.5846 0 Loop time of 1.27521 on 1 procs for 963 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575509293 -388.584595837 -388.584595837 Force two-norm initial, final = 0.834568 1.06845e-09 Force max component initial, final = 0.644615 3.86888e-10 Final line search alpha, max atom move = 1 3.86888e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 79.79 Neigh | 0.10089 | 0.10089 | 0.10089 | 0.0 | 7.91 Comm | 0.041463 | 0.041463 | 0.041463 | 0.0 | 3.25 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.07 Other | | 0.1143 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 197 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755966 -388.59808 -388.59808 252.91105 302.52405 93.114588 363.09451 -388.59808 0 1756000 -388.6008 -388.6008 -41.900549 23.850611 -76.732566 -72.819691 -388.6008 0 1756100 -388.60117 -388.60117 -9.8237673 -6.434428 -17.929032 -5.1078423 -388.60117 0 1756200 -388.60121 -388.60121 -4.3720793 -2.4868843 -9.4386236 -1.1907299 -388.60121 0 1756300 -388.60122 -388.60122 -5.422876 -0.14184323 -4.7519992 -11.374786 -388.60122 0 1756400 -388.60124 -388.60124 -0.80728173 -0.25800474 -0.51858641 -1.645254 -388.60124 0 1756500 -388.60124 -388.60124 0.069607871 0.054373278 0.044364265 0.11008607 -388.60124 0 1756600 -388.60124 -388.60124 0.0013792541 -0.0039232642 0.01543696 -0.0073759339 -388.60124 0 1756700 -388.60124 -388.60124 0.00022672356 -0.0003106177 -0.00062065109 0.0016114395 -388.60124 0 1756800 -388.60124 -388.60124 5.551879e-05 4.1949195e-05 7.3034557e-05 5.1572617e-05 -388.60124 0 1756805 -388.60124 -388.60124 -2.0960659e-07 -5.4161859e-05 1.6189808e-05 3.7343232e-05 -388.60124 0 Loop time of 1.17263 on 1 procs for 839 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598079039 -388.601236462 -388.601236462 Force two-norm initial, final = 0.585631 8.14288e-08 Force max component initial, final = 0.43512 6.4938e-08 Final line search alpha, max atom move = 1 6.4938e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8421 | 0.8421 | 0.8421 | 0.0 | 71.81 Neigh | 0.13223 | 0.13223 | 0.13223 | 0.0 | 11.28 Comm | 0.039891 | 0.039891 | 0.039891 | 0.0 | 3.40 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.1574 | | | 13.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 196 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756805 -388.61243 -388.61243 125.52256 131.91677 69.025571 175.62532 -388.61243 0 1756900 -388.61302 -388.61302 0.038374158 -0.15255254 0.14550594 0.12216907 -388.61302 0 1757000 -388.61303 -388.61303 0.93963999 0.78899927 1.5581244 0.47179626 -388.61303 0 1757100 -388.61303 -388.61303 0.6167525 0.54098782 0.85288709 0.45638259 -388.61303 0 1757200 -388.61303 -388.61303 -0.0059649193 -0.0061430071 0.013179931 -0.024931681 -388.61303 0 1757300 -388.61303 -388.61303 -0.0015446608 -0.00052993244 -0.0028941299 -0.0012099202 -388.61303 0 1757400 -388.61303 -388.61303 -0.00094467385 -0.00027773512 -0.0021295916 -0.00042669482 -388.61303 0 1757500 -388.61303 -388.61303 -0.00096505385 -0.0014612156 0.000134848 -0.0015687939 -388.61303 0 1757562 -388.61303 -388.61303 1.9631491e-07 -1.8182998e-06 4.6065578e-06 -2.1993133e-06 -388.61303 0 Loop time of 0.508473 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612427308 -388.613025736 -388.613025736 Force two-norm initial, final = 0.280444 2.49057e-08 Force max component initial, final = 0.210618 6.04212e-09 Final line search alpha, max atom move = 1 6.04212e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41866 | 0.41866 | 0.41866 | 0.0 | 82.34 Neigh | 0.01628 | 0.01628 | 0.01628 | 0.0 | 3.20 Comm | 0.017376 | 0.017376 | 0.017376 | 0.0 | 3.42 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.14 Other | | 0.05526 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1757562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757562 -388.6155 -388.6155 30.065162 29.57347 21.808773 38.813243 -388.6155 0 1757600 -388.61553 -388.61553 1.0870458 2.2349848 -2.1250992 3.1512518 -388.61553 0 1757700 -388.61553 -388.61553 -0.58629212 -1.5970994 -0.27696669 0.11518976 -388.61553 0 1757800 -388.61553 -388.61553 -0.10942704 -0.71748456 0.41105672 -0.021853274 -388.61553 0 1757900 -388.61553 -388.61553 0.47307234 0.31013265 0.63397394 0.47511044 -388.61553 0 1758000 -388.61553 -388.61553 0.0048318579 0.0042224854 0.004663241 0.0056098471 -388.61553 0 1758096 -388.61553 -388.61553 -0.00052686745 -0.001233113 -0.00045246969 0.00010498029 -388.61553 0 Loop time of 0.418978 on 1 procs for 534 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 = -388.615499172 -388.615527722 -388.615527722 Force two-norm initial, final = 0.0650114 1.58264e-06 Force max component initial, final = 0.0465607 1.47933e-06 Final line search alpha, max atom move = 1 1.47933e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36473 | 0.36473 | 0.36473 | 0.0 | 87.05 Neigh | 0.0046046 | 0.0046046 | 0.0046046 | 0.0 | 1.10 Comm | 0.011521 | 0.011521 | 0.011521 | 0.0 | 2.75 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.11 Other | | 0.03755 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1758096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758096 -388.60795 -388.60795 -84.597206 -84.658584 -52.219217 -116.91382 -388.60795 0 1758100 -388.60806 -388.60806 -65.265359 -10.376321 -179.89272 -5.5270334 -388.60806 0 1758200 -388.60823 -388.60823 -0.11308799 -0.15023437 -0.13896964 -0.050059964 -388.60823 0 1758300 -388.60823 -388.60823 -0.067594539 -0.75149366 0.10170207 0.44700798 -388.60823 0 1758400 -388.60823 -388.60823 0.0068777107 0.006219987 0.0074443267 0.0069688184 -388.60823 0 1758408 -388.60823 -388.60823 0.00028769491 -0.00055611037 0.0008454254 0.00057376969 -388.60823 0 Loop time of 0.270179 on 1 procs for 312 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 = -388.607954871 -388.608231528 -388.608231528 Force two-norm initial, final = 0.186717 3.16245e-06 Force max component initial, final = 0.140261 1.01403e-06 Final line search alpha, max atom move = 1 1.01403e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17828 | 0.17828 | 0.17828 | 0.0 | 65.99 Neigh | 0.034044 | 0.034044 | 0.034044 | 0.0 | 12.60 Comm | 0.02016 | 0.02016 | 0.02016 | 0.0 | 7.46 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.11 Other | | 0.03733 | | | 13.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758408 -388.59191 -388.59191 -175.85865 -190.61706 -81.510528 -255.44836 -388.59191 0 1758500 -388.59338 -388.59338 -6.6608613 -24.78152 11.557943 -6.7590068 -388.59338 0 1758600 -388.59339 -388.59339 0.62769551 0.73564789 -0.35784491 1.5052836 -388.59339 0 1758700 -388.59339 -388.59339 0.62942777 0.63316105 1.1593436 0.095778677 -388.59339 0 1758800 -388.59339 -388.59339 0.0092623187 0.07366707 -0.026762618 -0.019117496 -388.59339 0 1758900 -388.59339 -388.59339 0.049586271 0.074986666 0.077870138 -0.0040979917 -388.59339 0 1759000 -388.59339 -388.59339 0.0071992331 -0.017453392 -0.014204038 0.05325513 -388.59339 0 1759100 -388.59339 -388.59339 -0.0071597638 -0.0070635903 -0.0070828689 -0.0073328321 -388.59339 0 1759200 -388.59339 -388.59339 3.3337905e-05 2.9285427e-05 2.192965e-05 4.8798638e-05 -388.59339 0 1759300 -388.59339 -388.59339 5.7350176e-08 6.9598094e-08 3.351898e-08 6.8933453e-08 -388.59339 0 1759400 -388.59339 -388.59339 -1.7659856e-08 -1.7742321e-08 -1.8661055e-08 -1.6576193e-08 -388.59339 0 1759461 -388.59339 -388.59339 4.5598595e-10 -1.2547641e-10 2.5385332e-09 -1.0450989e-09 -388.59339 0 Loop time of 0.734537 on 1 procs for 1053 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.59191152 -388.59339354 -388.59339354 Force two-norm initial, final = 0.400139 7.1719e-12 Force max component initial, final = 0.306391 3.04303e-12 Final line search alpha, max atom move = 1 3.04303e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61597 | 0.61597 | 0.61597 | 0.0 | 83.86 Neigh | 0.017998 | 0.017998 | 0.017998 | 0.0 | 2.45 Comm | 0.023671 | 0.023671 | 0.023671 | 0.0 | 3.22 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.14 Other | | 0.07569 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759461 -388.57431 -388.57431 -275.28787 -334.63658 -101.23035 -389.99668 -388.57431 0 1759500 -388.57775 -388.57775 11.295483 5.9245395 22.79097 5.1709406 -388.57775 0 1759600 -388.57853 -388.57853 -0.097327619 -0.81129545 0.77269854 -0.25338595 -388.57853 0 1759700 -388.57853 -388.57853 0.5943895 0.078935872 0.78408169 0.92015094 -388.57853 0 1759800 -388.57853 -388.57853 0.034060423 -0.049844679 0.058832541 0.093193407 -388.57853 0 1759900 -388.57853 -388.57853 -0.00049669814 -0.00055097561 -0.00060542287 -0.00033369593 -388.57853 0 1760000 -388.57853 -388.57853 -8.5110298e-06 -7.9944334e-05 -2.6206975e-05 8.061822e-05 -388.57853 0 1760067 -388.57853 -388.57853 2.2561083e-06 1.0062839e-06 2.3073871e-06 3.4546538e-06 -388.57853 0 Loop time of 0.566877 on 1 procs for 606 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.574309314 -388.578530542 -388.578530542 Force two-norm initial, final = 0.636759 8.56831e-09 Force max component initial, final = 0.467523 4.14077e-09 Final line search alpha, max atom move = 1 4.14077e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46371 | 0.46371 | 0.46371 | 0.0 | 81.80 Neigh | 0.018713 | 0.018713 | 0.018713 | 0.0 | 3.30 Comm | 0.013697 | 0.013697 | 0.013697 | 0.0 | 2.42 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.10 Other | | 0.07008 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760067 -388.5666 -388.5666 -364.55246 -426.79356 -122.13772 -544.72611 -388.5666 0 1760100 -388.57593 -388.57593 -5.8443784 -2.9809537 18.044439 -32.596621 -388.57593 0 1760200 -388.57808 -388.57808 6.976169 10.111495 16.807779 -5.9907666 -388.57808 0 1760300 -388.57825 -388.57825 0.68349315 0.87518995 0.58575193 0.58953757 -388.57825 0 1760400 -388.57825 -388.57825 -0.014396727 0.0018955219 0.069535678 -0.11462138 -388.57825 0 1760500 -388.57825 -388.57825 4.8113364e-05 -0.00030873404 0.00078958152 -0.00033650739 -388.57825 0 1760600 -388.57825 -388.57825 0.00013535126 0.00026388087 0.00024113738 -9.8964473e-05 -388.57825 0 1760700 -388.57825 -388.57825 2.3680012e-08 2.1845023e-08 6.2865587e-07 -5.7946086e-07 -388.57825 0 1760744 -388.57825 -388.57825 1.1899456e-09 -2.6080105e-08 3.6715259e-08 -7.0653179e-09 -388.57825 0 Loop time of 0.475301 on 1 procs for 677 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 = -388.566595298 -388.578248246 -388.578248246 Force two-norm initial, final = 0.855168 6.73741e-11 Force max component initial, final = 0.652395 4.38863e-11 Final line search alpha, max atom move = 1 4.38863e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3671 | 0.3671 | 0.3671 | 0.0 | 77.23 Neigh | 0.042283 | 0.042283 | 0.042283 | 0.0 | 8.90 Comm | 0.017446 | 0.017446 | 0.017446 | 0.0 | 3.67 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.12 Other | | 0.04776 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760744 -388.59267 -388.59267 -417.10688 -436.74083 -134.00568 -680.57412 -388.59267 0 1760800 -388.61072 -388.61072 -49.708461 -36.509008 -50.214201 -62.402175 -388.61072 0 1760900 -388.61386 -388.61386 2.6952269 -0.81774722 4.7302618 4.173166 -388.61386 0 1761000 -388.61397 -388.61397 -1.6795976 -0.5927314 -2.9004176 -1.5456438 -388.61397 0 1761100 -388.61398 -388.61398 4.6290479 5.3828012 5.1545986 3.349744 -388.61398 0 1761200 -388.61398 -388.61398 -0.031096286 -0.042200101 -0.037863563 -0.013225195 -388.61398 0 1761300 -388.61398 -388.61398 -0.014107974 -0.018595481 -0.011099165 -0.012629276 -388.61398 0 1761400 -388.61398 -388.61398 -0.002438133 -0.0022265061 -0.0017931138 -0.0032947792 -388.61398 0 1761500 -388.61398 -388.61398 2.6620019e-05 3.1293407e-05 3.3348859e-05 1.5217791e-05 -388.61398 0 1761600 -388.61398 -388.61398 7.6686698e-10 1.0545728e-08 -5.3536238e-09 -2.8915038e-09 -388.61398 0 1761684 -388.61398 -388.61398 -3.8379645e-09 -4.018655e-09 -4.001126e-09 -3.4941124e-09 -388.61398 0 Loop time of 0.788251 on 1 procs for 940 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.59267152 -388.613980841 -388.613980841 Force two-norm initial, final = 1.00001 1.02801e-11 Force max component initial, final = 0.81371 4.79389e-12 Final line search alpha, max atom move = 1 4.79389e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60781 | 0.60781 | 0.60781 | 0.0 | 77.11 Neigh | 0.077456 | 0.077456 | 0.077456 | 0.0 | 9.83 Comm | 0.023005 | 0.023005 | 0.023005 | 0.0 | 2.92 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.10 Other | | 0.07898 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 125.483 Neighbor list builds = 155 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761684 -388.67067 -388.67067 -393.63736 -356.85412 -158.59985 -665.45811 -388.67067 0 1761700 -388.67982 -388.67982 -54.328068 -73.272363 -27.737112 -61.974728 -388.67982 0 1761800 -388.68411 -388.68411 4.9021032 16.672181 -1.5406935 -0.42517839 -388.68411 0 1761900 -388.68422 -388.68422 -1.8104739 -0.61436577 -1.6409463 -3.1761096 -388.68422 0 1762000 -388.68422 -388.68422 -1.3441668 -0.25601737 -2.9461666 -0.83031645 -388.68422 0 1762100 -388.68422 -388.68422 -0.56448305 -1.0466478 0.14355497 -0.79035633 -388.68422 0 1762200 -388.68422 -388.68422 -1.3705669 -3.1088013 -0.98260934 -0.02029005 -388.68422 0 1762300 -388.68423 -388.68423 -0.2183591 -0.45456214 0.046486072 -0.24700125 -388.68423 0 1762400 -388.68423 -388.68423 0.19457872 0.1606994 0.21042966 0.2126071 -388.68423 0 1762500 -388.68423 -388.68423 0.0054458031 -0.004259766 0.028602837 -0.0080056616 -388.68423 0 1762600 -388.68423 -388.68423 0.0001996415 0.00036000619 -0.00019563064 0.00043454894 -388.68423 0 1762700 -388.68423 -388.68423 4.5741186e-05 0.00013279193 -0.00011211162 0.00011654326 -388.68423 0 1762771 -388.68423 -388.68423 -6.2928907e-07 7.5701944e-07 -1.924706e-06 -7.2018062e-07 -388.68423 0 Loop time of 0.741205 on 1 procs for 1087 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.670670847 -388.684225182 -388.684225182 Force two-norm initial, final = 0.948923 4.29104e-08 Force max component initial, final = 0.793959 1.31621e-08 Final line search alpha, max atom move = 1 1.31621e-08 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5988 | 0.5988 | 0.5988 | 0.0 | 80.79 Neigh | 0.036422 | 0.036422 | 0.036422 | 0.0 | 4.91 Comm | 0.02589 | 0.02589 | 0.02589 | 0.0 | 3.49 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.14 Other | | 0.07887 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762771 -388.76293 -388.76293 -425.15897 -330.98103 -173.13011 -771.36577 -388.76293 0 1762800 -388.77361 -388.77361 34.95331 -50.278114 -5.4064115 160.54446 -388.77361 0 1762900 -388.77521 -388.77521 -30.520786 -77.324621 1.1313102 -15.369047 -388.77521 0 1763000 -388.77536 -388.77536 2.1819117 0.50526274 7.3601228 -1.3196504 -388.77536 0 1763100 -388.77537 -388.77537 -2.2206729 -3.1339953 -0.124732 -3.4032913 -388.77537 0 1763200 -388.77537 -388.77537 -0.57083795 -0.63022119 -0.68547804 -0.39681461 -388.77537 0 1763300 -388.77537 -388.77537 -0.026245838 -0.028166307 -0.014230433 -0.036340774 -388.77537 0 1763400 -388.77537 -388.77537 -0.00035330027 -0.0011716885 -0.0014412268 0.0015530145 -388.77537 0 1763500 -388.77537 -388.77537 -2.128874e-05 -2.2287806e-05 -2.227957e-05 -1.9298845e-05 -388.77537 0 1763600 -388.77537 -388.77537 -1.3440649e-07 -1.4518414e-07 -1.4263727e-07 -1.1539806e-07 -388.77537 0 1763692 -388.77537 -388.77537 -2.5619296e-09 -3.1432303e-09 -6.7273267e-09 2.1847682e-09 -388.77537 0 Loop time of 0.754312 on 1 procs for 921 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.762926617 -388.775372493 -388.775372493 Force two-norm initial, final = 1.05744 9.61054e-12 Force max component initial, final = 0.91927 8.00932e-12 Final line search alpha, max atom move = 1 8.00932e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59143 | 0.59143 | 0.59143 | 0.0 | 78.41 Neigh | 0.059112 | 0.059112 | 0.059112 | 0.0 | 7.84 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 3.11 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.11 Other | | 0.0793 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 173 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763692 -388.87238 -388.87238 -479.33675 -346.58396 -171.08336 -920.34293 -388.87238 0 1763700 -388.88073 -388.88073 180.92956 91.795303 159.18984 291.80353 -388.88073 0 1763800 -388.88554 -388.88554 0.93948775 0.78826954 -0.77517697 2.8053707 -388.88554 0 1763900 -388.88555 -388.88555 1.8743845 4.2906888 0.84977985 0.48268471 -388.88555 0 1764000 -388.88556 -388.88556 1.5369648 2.7849106 -0.21004982 2.0360336 -388.88556 0 1764100 -388.88556 -388.88556 -3.4065051 -4.2944023 -2.588776 -3.336337 -388.88556 0 1764200 -388.88556 -388.88556 -0.012688198 0.014084445 -0.026238851 -0.025910188 -388.88556 0 1764267 -388.88556 -388.88556 0.00029251284 -0.008093966 0.003593121 0.0053783835 -388.88556 0 Loop time of 0.422995 on 1 procs for 575 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.872383145 -388.885558124 -388.885558124 Force two-norm initial, final = 1.22844 1.23955e-05 Force max component initial, final = 1.09573 9.62666e-06 Final line search alpha, max atom move = 1 9.62666e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33654 | 0.33654 | 0.33654 | 0.0 | 79.56 Neigh | 0.028391 | 0.028391 | 0.028391 | 0.0 | 6.71 Comm | 0.014715 | 0.014715 | 0.014715 | 0.0 | 3.48 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.04271 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764267 -388.99615 -388.99615 -478.13873 -311.19831 -149.75638 -973.46149 -388.99615 0 1764300 -389.00784 -389.00784 -13.501811 -32.161037 -32.370315 24.025919 -389.00784 0 1764400 -389.00899 -389.00899 -63.733516 -98.327326 -93.949003 1.0757792 -389.00899 0 1764500 -389.00903 -389.00903 0.95711009 2.2954968 0.17697813 0.39885536 -389.00903 0 1764600 -389.00903 -389.00903 0.3032135 0.66128623 0.10004532 0.14830894 -389.00903 0 1764700 -389.00903 -389.00903 0.047528456 0.098613291 0.18347061 -0.13949854 -389.00903 0 1764800 -389.00903 -389.00903 0.063183787 0.10877421 0.082341853 -0.001564701 -389.00903 0 1764900 -389.00903 -389.00903 0.093380074 0.059846762 0.29262826 -0.072334797 -389.00903 0 1765000 -389.00903 -389.00903 0.023525581 0.029136346 0.026251339 0.015189059 -389.00903 0 1765100 -389.00903 -389.00903 -0.00014878174 -0.00022361153 -0.0013267058 0.0011039721 -389.00903 0 1765200 -389.00903 -389.00903 -1.0431781e-06 -1.6884841e-05 1.2777998e-05 9.7730831e-07 -389.00903 0 1765300 -389.00903 -389.00903 5.4223487e-08 8.2036242e-08 1.6022184e-08 6.4612036e-08 -389.00903 0 1765309 -389.00903 -389.00903 -2.7300723e-09 2.2839259e-09 -7.3743915e-09 -3.0997511e-09 -389.00903 0 Loop time of 0.693113 on 1 procs for 1042 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996154636 -389.009026471 -389.009026471 Force two-norm initial, final = 1.27094 1.59849e-11 Force max component initial, final = 1.15789 8.7637e-12 Final line search alpha, max atom move = 1 8.7637e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55742 | 0.55742 | 0.55742 | 0.0 | 80.42 Neigh | 0.03579 | 0.03579 | 0.03579 | 0.0 | 5.16 Comm | 0.024682 | 0.024682 | 0.024682 | 0.0 | 3.56 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.03 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.13 Other | | 0.07407 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 106 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765309 -389.12805 -389.12805 -463.19674 -279.07612 -134.2554 -976.25869 -389.12805 0 1765400 -389.1397 -389.1397 -6.1323639 -7.2148943 -3.9636116 -7.2185858 -389.1397 0 1765500 -389.13971 -389.13971 2.0385789 2.9534307 1.8718595 1.2904465 -389.13971 0 1765600 -389.13971 -389.13971 1.0025107 1.761609 0.43360777 0.81231541 -389.13971 0 1765700 -389.13972 -389.13972 -0.11044957 -0.15225812 -0.20504828 0.025957681 -389.13972 0 1765800 -389.13972 -389.13972 0.23161072 0.12250033 0.35543011 0.21690172 -389.13972 0 1765900 -389.13972 -389.13972 0.002554877 -0.0095974373 -0.012782025 0.030044093 -389.13972 0 1765967 -389.13972 -389.13972 -0.001056895 -0.0013843694 -0.0024350411 0.00064872529 -389.13972 0 Loop time of 0.622945 on 1 procs for 658 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.128047662 -389.139717541 -389.139717541 Force two-norm initial, final = 1.26076 4.53135e-06 Force max component initial, final = 1.1602 2.89164e-06 Final line search alpha, max atom move = 1 2.89164e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47153 | 0.47153 | 0.47153 | 0.0 | 75.69 Neigh | 0.036178 | 0.036178 | 0.036178 | 0.0 | 5.81 Comm | 0.031927 | 0.031927 | 0.031927 | 0.0 | 5.13 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.10 Other | | 0.0826 | | | 13.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765967 -389.25829 -389.25829 -363.8299 -156.32692 -89.010101 -846.15267 -389.25829 0 1766000 -389.26639 -389.26639 -61.358067 -4.9260656 -90.924162 -88.223974 -389.26639 0 1766100 -389.26681 -389.26681 0.85887123 0.76125852 0.72959676 1.0857584 -389.26681 0 1766200 -389.26681 -389.26681 1.1730897 2.0700736 0.12244843 1.3267472 -389.26681 0 1766300 -389.26681 -389.26681 1.3099648 0.66345643 1.4683691 1.798069 -389.26681 0 1766400 -389.26681 -389.26681 0.90074209 1.5480182 0.50849378 0.64571425 -389.26681 0 1766500 -389.26681 -389.26681 0.18142429 -0.0065962899 0.29492803 0.25594114 -389.26681 0 1766600 -389.26681 -389.26681 0.10421856 0.058091521 0.25442708 0.00013709661 -389.26681 0 1766700 -389.26681 -389.26681 -0.023772726 -0.022470744 -0.025032376 -0.023815058 -389.26681 0 1766800 -389.26681 -389.26681 -3.9668577e-05 -3.6780519e-05 -3.9112064e-05 -4.3113149e-05 -389.26681 0 1766900 -389.26681 -389.26681 5.2714583e-07 4.9202491e-07 4.8222601e-07 6.0718657e-07 -389.26681 0 1766998 -389.26681 -389.26681 -5.7859999e-09 -7.374042e-09 6.3098655e-09 -1.6293823e-08 -389.26681 0 Loop time of 1.46666 on 1 procs for 1031 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258287924 -389.266811051 -389.266811051 Force two-norm initial, final = 1.06958 2.5951e-11 Force max component initial, final = 1.00483 1.93541e-11 Final line search alpha, max atom move = 1 1.93541e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 80.07 Neigh | 0.071389 | 0.071389 | 0.071389 | 0.0 | 4.87 Comm | 0.025389 | 0.025389 | 0.025389 | 0.0 | 1.73 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.07 Other | | 0.1942 | | | 13.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766998 -389.3722 -389.3722 -263.32849 -43.229709 -58.878449 -687.87731 -389.3722 0 1767000 -389.37262 -389.37262 -58.168277 -105.97947 -104.92706 36.401697 -389.37262 0 1767100 -389.37794 -389.37794 -0.78636852 -0.2370056 -2.1069781 -0.015121859 -389.37794 0 1767200 -389.37795 -389.37795 -1.0655961 -1.9216436 -0.44852328 -0.82662153 -389.37795 0 1767300 -389.37795 -389.37795 -0.34609809 -0.82213159 0.11846569 -0.33462837 -389.37795 0 1767400 -389.37795 -389.37795 -0.5193467 -0.47468021 -0.55698626 -0.52637362 -389.37795 0 1767488 -389.37795 -389.37795 -0.0036570301 0.0015865221 -0.0049989291 -0.0075586832 -389.37795 0 Loop time of 0.647453 on 1 procs for 490 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372199396 -389.377952641 -389.377952641 Force two-norm initial, final = 0.858262 3.88833e-05 Force max component initial, final = 0.816447 9.46631e-06 Final line search alpha, max atom move = 1 9.46631e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47709 | 0.47709 | 0.47709 | 0.0 | 73.69 Neigh | 0.034687 | 0.034687 | 0.034687 | 0.0 | 5.36 Comm | 0.027013 | 0.027013 | 0.027013 | 0.0 | 4.17 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.07 Other | | 0.1081 | | | 16.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767488 -389.45963 -389.45963 -158.39477 52.675779 -23.2179 -504.64219 -389.45963 0 1767500 -389.46243 -389.46243 -14.873141 -28.221488 -17.499099 1.1011649 -389.46243 0 1767600 -389.46292 -389.46292 0.23170804 -1.0873887 3.1840314 -1.4015185 -389.46292 0 1767700 -389.46293 -389.46293 0.34216319 -0.085604338 0.53502902 0.57706489 -389.46293 0 1767800 -389.46293 -389.46293 0.16891273 0.22279462 0.19832994 0.085613634 -389.46293 0 1767900 -389.46293 -389.46293 -0.015136548 0.086076046 -0.035838982 -0.095646708 -389.46293 0 1768000 -389.46293 -389.46293 0.00049576176 -0.0041902946 -0.0007200165 0.0063975964 -389.46293 0 1768100 -389.46293 -389.46293 4.6129103e-06 -7.9136476e-05 -0.0001275746 0.00022054981 -389.46293 0 1768200 -389.46293 -389.46293 7.3537729e-09 2.7170935e-08 4.6422429e-09 -9.7518593e-09 -389.46293 0 1768253 -389.46293 -389.46293 -5.4739874e-08 2.0441886e-07 2.5281033e-07 -6.2144881e-07 -389.46293 0 Loop time of 0.941419 on 1 procs for 765 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459629575 -389.462926894 -389.462926894 Force two-norm initial, final = 0.631298 8.5062e-10 Force max component initial, final = 0.598755 7.37581e-10 Final line search alpha, max atom move = 1 7.37581e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78045 | 0.78045 | 0.78045 | 0.0 | 82.90 Neigh | 0.031744 | 0.031744 | 0.031744 | 0.0 | 3.37 Comm | 0.040375 | 0.040375 | 0.040375 | 0.0 | 4.29 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.08 Other | | 0.08793 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768253 -389.51517 -389.51517 -93.076336 38.874496 12.621024 -330.72453 -389.51517 0 1768300 -389.5167 -389.5167 10.423383 24.241285 -4.7353059 11.764169 -389.5167 0 1768400 -389.51674 -389.51674 1.221367 2.953881 0.66820664 0.042013406 -389.51674 0 1768500 -389.51674 -389.51674 0.47405835 0.14743077 0.18975029 1.084994 -389.51674 0 1768600 -389.51674 -389.51674 0.29996435 0.14134096 0.51901259 0.23953951 -389.51674 0 1768700 -389.51674 -389.51674 0.0088134121 -0.098315285 -0.084543556 0.20929908 -389.51674 0 1768800 -389.51674 -389.51674 -0.002252783 -0.0025377398 -0.001298574 -0.0029220353 -389.51674 0 1768900 -389.51674 -389.51674 -3.0223783e-05 -0.0002614513 1.8040131e-05 0.00015273982 -389.51674 0 1769000 -389.51674 -389.51674 4.1388931e-06 4.0925245e-06 4.0189607e-06 4.3051941e-06 -389.51674 0 1769045 -389.51674 -389.51674 1.4504158e-08 -2.4115504e-08 1.9425684e-08 4.8202293e-08 -389.51674 0 Loop time of 0.53682 on 1 procs for 792 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515168711 -389.516740383 -389.516740383 Force two-norm initial, final = 0.415372 7.65626e-11 Force max component initial, final = 0.392324 5.71944e-11 Final line search alpha, max atom move = 1 5.71944e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44724 | 0.44724 | 0.44724 | 0.0 | 83.31 Neigh | 0.0132 | 0.0132 | 0.0132 | 0.0 | 2.46 Comm | 0.018137 | 0.018137 | 0.018137 | 0.0 | 3.38 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.14 Other | | 0.05732 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769045 -389.53864 -389.53864 4.1272555 38.814897 58.921918 -85.355049 -389.53864 0 1769100 -389.53874 -389.53874 0.47402447 0.84464756 0.67127376 -0.093847904 -389.53874 0 1769200 -389.53874 -389.53874 0.43162771 0.2839096 0.09536272 0.9156108 -389.53874 0 1769300 -389.53875 -389.53875 0.85389429 1.1950166 1.39615 -0.02948372 -389.53875 0 1769400 -389.53875 -389.53875 0.031255743 -0.0098832573 0.18769525 -0.084044759 -389.53875 0 1769500 -389.53875 -389.53875 0.011058109 0.0042230821 0.04529434 -0.016343095 -389.53875 0 1769600 -389.53875 -389.53875 0.0012024953 0.0013848525 0.0010906563 0.0011319771 -389.53875 0 1769700 -389.53875 -389.53875 4.6699112e-06 -2.3838508e-05 2.5473609e-05 1.2374633e-05 -389.53875 0 1769800 -389.53875 -389.53875 -3.2071479e-07 -2.8674048e-07 -3.6022736e-07 -3.1517653e-07 -389.53875 0 1769863 -389.53875 -389.53875 -5.8310218e-09 -4.5843835e-09 -7.0481246e-09 -5.8605573e-09 -389.53875 0 Loop time of 0.560686 on 1 procs for 818 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538635629 -389.538745478 -389.538745478 Force two-norm initial, final = 0.135554 1.92417e-11 Force max component initial, final = 0.101241 8.35934e-12 Final line search alpha, max atom move = 1 8.35934e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48393 | 0.48393 | 0.48393 | 0.0 | 86.31 Neigh | 0.0052254 | 0.0052254 | 0.0052254 | 0.0 | 0.93 Comm | 0.016582 | 0.016582 | 0.016582 | 0.0 | 2.96 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.13 Other | | 0.05408 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 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 : 1769863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769863 -389.53301 -389.53301 93.541374 32.095724 100.66471 147.86369 -389.53301 0 1769900 -389.53336 -389.53336 -3.6525568 -10.153312 2.4884002 -3.2927586 -389.53336 0 1770000 -389.53337 -389.53337 0.39960586 -0.28355162 1.2171441 0.26522513 -389.53337 0 1770100 -389.53337 -389.53337 -0.032642238 -0.064803431 -0.11183429 0.078711008 -389.53337 0 1770200 -389.53337 -389.53337 -0.010006155 0.08567673 -0.14173581 0.026040612 -389.53337 0 1770300 -389.53337 -389.53337 -0.029354896 -0.027773055 -0.032628497 -0.027663136 -389.53337 0 1770400 -389.53337 -389.53337 1.7348895e-06 7.4589582e-06 -6.4768583e-06 4.2225686e-06 -389.53337 0 1770500 -389.53337 -389.53337 7.9162018e-09 -7.7940043e-08 -2.0476863e-07 3.0645728e-07 -389.53337 0 1770600 -389.53337 -389.53337 -9.6359334e-09 -9.5719852e-09 -1.2234817e-08 -7.1009981e-09 -389.53337 0 1770636 -389.53337 -389.53337 -7.1728693e-09 -6.9779799e-09 -4.5923191e-09 -9.9483089e-09 -389.53337 0 Loop time of 0.687842 on 1 procs for 773 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.533013785 -389.533370384 -389.533370384 Force two-norm initial, final = 0.225211 1.68842e-11 Force max component initial, final = 0.175385 1.18001e-11 Final line search alpha, max atom move = 1 1.18001e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59498 | 0.59498 | 0.59498 | 0.0 | 86.50 Neigh | 0.005949 | 0.005949 | 0.005949 | 0.0 | 0.86 Comm | 0.017544 | 0.017544 | 0.017544 | 0.0 | 2.55 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.11 Other | | 0.06845 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 1770636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770636 -389.50841 -389.50841 83.054052 -53.482079 97.229537 205.4147 -389.50841 0 1770700 -389.50898 -389.50898 -24.042209 -13.755437 -35.521214 -22.849977 -389.50898 0 1770800 -389.50899 -389.50899 -1.3993399 -2.2816134 -0.63088961 -1.2855167 -389.50899 0 1770900 -389.50899 -389.50899 -0.17522666 0.19153823 -0.48733749 -0.2298807 -389.50899 0 1771000 -389.50899 -389.50899 -0.088380803 -0.09134181 -0.14249359 -0.031307011 -389.50899 0 1771100 -389.50899 -389.50899 -0.0011446385 -0.0021900164 -0.0011030026 -0.00014089657 -389.50899 0 1771200 -389.50899 -389.50899 5.3971033e-08 -2.1935218e-06 -2.3583092e-06 4.7137441e-06 -389.50899 0 1771300 -389.50899 -389.50899 6.6632631e-10 4.1834483e-09 3.8578352e-09 -6.0423045e-09 -389.50899 0 1771375 -389.50899 -389.50899 -1.8703506e-09 -3.6021577e-09 -1.1641574e-09 -8.4473673e-10 -389.50899 0 Loop time of 0.549665 on 1 procs for 739 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508412463 -389.508987509 -389.508987509 Force two-norm initial, final = 0.288821 6.28922e-12 Force max component initial, final = 0.243676 4.27416e-12 Final line search alpha, max atom move = 1 4.27416e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44275 | 0.44275 | 0.44275 | 0.0 | 80.55 Neigh | 0.0073698 | 0.0073698 | 0.0073698 | 0.0 | 1.34 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 3.36 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.14 Other | | 0.0802 | | | 14.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 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 : 1771375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771375 -389.47199 -389.47199 48.05704 -130.491 70.606909 204.05521 -389.47199 0 1771400 -389.47247 -389.47247 -6.7840919 -8.2709119 11.319919 -23.401283 -389.47247 0 1771500 -389.47251 -389.47251 2.1071664 2.6844694 1.4143035 2.2227265 -389.47251 0 1771600 -389.47251 -389.47251 1.3512126 1.1273145 0.87053039 2.0557929 -389.47251 0 1771700 -389.47251 -389.47251 1.4681291 2.1573783 1.2926819 0.95432708 -389.47251 0 1771800 -389.47251 -389.47251 0.050349809 -0.04646841 -0.24991083 0.44742867 -389.47251 0 1771900 -389.47251 -389.47251 0.0062014205 0.041206833 0.030773366 -0.053375937 -389.47251 0 1772000 -389.47251 -389.47251 0.0012914012 -0.00060048909 0.006888482 -0.0024137893 -389.47251 0 1772100 -389.47251 -389.47251 -6.3539237e-05 0.00015802209 7.8534265e-05 -0.00042717407 -389.47251 0 1772179 -389.47251 -389.47251 1.4390494e-05 -5.5963149e-06 3.8229066e-05 1.0538732e-05 -389.47251 0 Loop time of 0.643887 on 1 procs for 804 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471985055 -389.47251481 -389.47251481 Force two-norm initial, final = 0.309214 4.94094e-08 Force max component initial, final = 0.242087 4.53542e-08 Final line search alpha, max atom move = 1 4.53542e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5493 | 0.5493 | 0.5493 | 0.0 | 85.31 Neigh | 0.012316 | 0.012316 | 0.012316 | 0.0 | 1.91 Comm | 0.019249 | 0.019249 | 0.019249 | 0.0 | 2.99 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.12 Other | | 0.06208 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 34 Dangerous builds = 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 : 1772179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772179 -389.43034 -389.43034 10.49354 -178.59419 30.607665 179.46714 -389.43034 0 1772200 -389.43069 -389.43069 2.9911497 1.3168424 4.1400373 3.5165694 -389.43069 0 1772300 -389.43073 -389.43073 0.37200267 0.36437623 0.35837209 0.39325969 -389.43073 0 1772400 -389.43073 -389.43073 -0.044224612 -0.033009441 -0.049824319 -0.049840076 -389.43073 0 1772500 -389.43073 -389.43073 -2.8325689e-05 -0.000210934 0.00028312745 -0.00015717051 -389.43073 0 1772600 -389.43073 -389.43073 -8.2607951e-09 -5.0731306e-08 2.5437091e-08 5.1183005e-10 -389.43073 0 1772666 -389.43073 -389.43073 1.0884937e-07 1.0285202e-07 1.4187187e-07 8.1824217e-08 -389.43073 0 Loop time of 0.342398 on 1 procs for 487 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430336974 -389.43072998 -389.43072998 Force two-norm initial, final = 0.309563 2.39209e-10 Force max component initial, final = 0.212927 1.68319e-10 Final line search alpha, max atom move = 1 1.68319e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27921 | 0.27921 | 0.27921 | 0.0 | 81.55 Neigh | 0.012921 | 0.012921 | 0.012921 | 0.0 | 3.77 Comm | 0.011845 | 0.011845 | 0.011845 | 0.0 | 3.46 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.04 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.14 Other | | 0.03782 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 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 : 1772666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772666 -389.47089 -389.47089 -87.039675 -16.817489 17.388492 -261.69003 -389.47089 0 1772700 -389.47176 -389.47176 5.2779446 -10.192124 22.420466 3.605492 -389.47176 0 1772800 -389.47179 -389.47179 -1.4318674 -1.2741223 -1.2028527 -1.8186272 -389.47179 0 1772900 -389.47179 -389.47179 -1.0820125 -0.7281216 -1.3786498 -1.1392661 -389.47179 0 1773000 -389.47179 -389.47179 -0.41929292 -0.68554277 0.12044313 -0.69277913 -389.47179 0 1773100 -389.47179 -389.47179 0.0090476716 0.021976921 0.0062445716 -0.0010784775 -389.47179 0 1773200 -389.47179 -389.47179 0.00076989554 0.00078277742 0.00063549798 0.00089141121 -389.47179 0 1773300 -389.47179 -389.47179 7.0168725e-07 1.2099014e-06 -1.7362851e-07 1.0687889e-06 -389.47179 0 1773400 -389.47179 -389.47179 -1.1022303e-09 1.7559471e-08 -1.9186203e-08 -1.679959e-09 -389.47179 0 1773439 -389.47179 -389.47179 -7.2959988e-10 -8.5265743e-10 -5.2638511e-10 -8.0975711e-10 -389.47179 0 Loop time of 0.529336 on 1 procs for 773 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470893897 -389.471793978 -389.471793978 Force two-norm initial, final = 0.32755 2.66361e-12 Force max component initial, final = 0.31048 1.01154e-12 Final line search alpha, max atom move = 1 1.01154e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44049 | 0.44049 | 0.44049 | 0.0 | 83.22 Neigh | 0.010508 | 0.010508 | 0.010508 | 0.0 | 1.99 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 3.40 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.15 Other | | 0.0594 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 1773439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773439 -389.43424 -389.43424 -11.398214 -156.49838 -13.495313 135.79906 -389.43424 0 1773500 -389.43443 -389.43443 -3.1539381 -0.32496888 -4.8015824 -4.3352631 -389.43443 0 1773600 -389.43444 -389.43444 -2.551628 -3.3866998 -4.2974691 0.029284876 -389.43444 0 1773700 -389.43444 -389.43444 -1.5191884 -2.1824008 -2.3966062 0.021441809 -389.43444 0 1773800 -389.43444 -389.43444 -4.5157481 -3.3052304 -5.8669642 -4.3750496 -389.43444 0 1773900 -389.43444 -389.43444 -0.014916314 -0.014009581 -0.014776504 -0.015962856 -389.43444 0 1773901 -389.43444 -389.43444 0.0055991522 -0.037825923 0.030906868 0.023716512 -389.43444 0 Loop time of 0.393492 on 1 procs for 462 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434241784 -389.434442341 -389.434442341 Force two-norm initial, final = 0.250165 6.76025e-05 Force max component initial, final = 0.185656 4.4881e-05 Final line search alpha, max atom move = 1 4.4881e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30704 | 0.30704 | 0.30704 | 0.0 | 78.03 Neigh | 0.010741 | 0.010741 | 0.010741 | 0.0 | 2.73 Comm | 0.011088 | 0.011088 | 0.011088 | 0.0 | 2.82 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.12 Other | | 0.06405 | | | 16.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 1773901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773901 -389.39898 -389.39898 19.466096 -69.856096 -26.751307 155.00569 -389.39898 0 1774000 -389.39919 -389.39919 -1.5986878 -0.96741361 -5.2597505 1.4311007 -389.39919 0 1774100 -389.39919 -389.39919 -1.0446768 -0.066976606 -1.7136862 -1.3533675 -389.39919 0 1774200 -389.39919 -389.39919 -0.10439543 -0.053262145 -0.094770178 -0.16515397 -389.39919 0 1774300 -389.39919 -389.39919 0.0025354656 -0.028564088 0.0017355995 0.034434885 -389.39919 0 1774400 -389.39919 -389.39919 4.0566048e-05 3.2913504e-05 2.3709202e-05 6.5075439e-05 -389.39919 0 1774500 -389.39919 -389.39919 4.3870763e-07 1.7332141e-06 1.7250684e-06 -2.1421596e-06 -389.39919 0 1774600 -389.39919 -389.39919 -1.8047028e-09 -1.0024566e-08 1.4519638e-08 -9.9091807e-09 -389.39919 0 1774657 -389.39919 -389.39919 7.2488132e-09 6.3083675e-09 6.7381895e-09 8.6998825e-09 -389.39919 0 Loop time of 0.500337 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398984632 -389.399194244 -389.399194244 Force two-norm initial, final = 0.208699 1.96168e-11 Force max component initial, final = 0.183881 1.03188e-11 Final line search alpha, max atom move = 1 1.03188e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41883 | 0.41883 | 0.41883 | 0.0 | 83.71 Neigh | 0.0081131 | 0.0081131 | 0.0081131 | 0.0 | 1.62 Comm | 0.017012 | 0.017012 | 0.017012 | 0.0 | 3.40 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.15 Other | | 0.05547 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774657 -389.36919 -389.36919 53.580048 2.6777596 -14.349685 172.41207 -389.36919 0 1774700 -389.36941 -389.36941 2.970617 1.4978094 1.5704388 5.8436027 -389.36941 0 1774800 -389.36942 -389.36942 0.0088353571 0.053948859 -0.058122712 0.030679925 -389.36942 0 1774900 -389.36942 -389.36942 -0.022253062 0.021843912 -0.086432872 -0.0021702251 -389.36942 0 1775000 -389.36942 -389.36942 -8.6723142e-06 -0.00039889734 5.7106877e-05 0.00031577352 -389.36942 0 1775100 -389.36942 -389.36942 -4.004663e-08 -4.8590928e-07 6.1833859e-07 -2.525692e-07 -389.36942 0 1775129 -389.36942 -389.36942 6.3648659e-07 8.6708154e-07 3.5204187e-07 6.9033637e-07 -389.36942 0 Loop time of 0.488288 on 1 procs for 472 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369194647 -389.369417183 -389.369417183 Force two-norm initial, final = 0.209323 1.38268e-09 Force max component initial, final = 0.204535 1.0287e-09 Final line search alpha, max atom move = 1 1.0287e-09 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40848 | 0.40848 | 0.40848 | 0.0 | 83.66 Neigh | 0.013243 | 0.013243 | 0.013243 | 0.0 | 2.71 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 2.49 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.11 Other | | 0.05381 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775129 -389.34654 -389.34654 76.222215 46.479176 -6.9389516 189.12642 -389.34654 0 1775200 -389.34677 -389.34677 -0.19534851 1.6797508 2.9390466 -5.204843 -389.34677 0 1775300 -389.34678 -389.34678 -0.50478389 -0.77256729 0.27747354 -1.0192579 -389.34678 0 1775400 -389.34678 -389.34678 -0.37601303 0.22610094 -0.85107788 -0.50306214 -389.34678 0 1775500 -389.34678 -389.34678 -0.81900801 -0.52945207 -0.96749597 -0.96007599 -389.34678 0 1775600 -389.34678 -389.34678 0.00019587118 0.00028340696 4.1807274e-05 0.00026239929 -389.34678 0 1775695 -389.34678 -389.34678 -1.6761809e-07 -8.2923418e-06 5.120004e-06 2.6694834e-06 -389.34678 0 Loop time of 0.745551 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 = -389.346535435 -389.346776068 -389.346776068 Force two-norm initial, final = 0.234366 3.90698e-08 Force max component initial, final = 0.22438 9.83861e-09 Final line search alpha, max atom move = 1 9.83861e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57168 | 0.57168 | 0.57168 | 0.0 | 76.68 Neigh | 0.032533 | 0.032533 | 0.032533 | 0.0 | 4.36 Comm | 0.025139 | 0.025139 | 0.025139 | 0.0 | 3.37 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.016226 | 0.016226 | 0.016226 | 0.0 | 2.18 Other | | 0.09988 | | | 13.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775695 -389.32959 -389.32959 82.251318 51.750184 -0.19198568 195.19576 -389.32959 0 1775700 -389.32968 -389.32968 87.180319 29.071866 48.720174 183.74892 -389.32968 0 1775800 -389.32981 -389.32981 2.7212911 4.508523 2.4109331 1.2444171 -389.32981 0 1775900 -389.32981 -389.32981 1.3246614 0.56609237 0.39084524 3.0170466 -389.32981 0 1776000 -389.32982 -389.32982 1.0163948 1.7120588 0.21665601 1.1204696 -389.32982 0 1776100 -389.32982 -389.32982 0.60459876 0.45722884 0.66558132 0.69098613 -389.32982 0 1776200 -389.32982 -389.32982 0.25174207 0.37171669 0.15970078 0.22380874 -389.32982 0 1776300 -389.32982 -389.32982 0.035247968 0.026214499 0.10266309 -0.023133683 -389.32982 0 1776302 -389.32982 -389.32982 0.084619696 0.094117662 0.045074123 0.1146673 -389.32982 0 Loop time of 0.797146 on 1 procs for 607 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329585973 -389.329817159 -389.329817159 Force two-norm initial, final = 0.241805 0.000197247 Force max component initial, final = 0.231605 0.000136044 Final line search alpha, max atom move = 1 0.000136044 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61653 | 0.61653 | 0.61653 | 0.0 | 77.34 Neigh | 0.0097256 | 0.0097256 | 0.0097256 | 0.0 | 1.22 Comm | 0.042493 | 0.042493 | 0.042493 | 0.0 | 5.33 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.07 Other | | 0.1277 | | | 16.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1776302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776302 -389.31615 -389.31615 47.888619 -26.232446 0.50055872 169.39774 -389.31615 0 1776400 -389.3163 -389.3163 -3.9461541 -4.5655957 -4.0006046 -3.272262 -389.3163 0 1776500 -389.3163 -389.3163 0.13503934 -0.0029865652 0.016186869 0.39191771 -389.3163 0 1776600 -389.3163 -389.3163 0.040636127 0.06578647 0.079306334 -0.023184424 -389.3163 0 1776700 -389.3163 -389.3163 0.0079698033 0.0014396905 0.0091316024 0.013338117 -389.3163 0 1776800 -389.3163 -389.3163 3.0424955e-05 1.9559519e-05 3.9028239e-05 3.2687108e-05 -389.3163 0 1776900 -389.3163 -389.3163 1.3765991e-06 2.2912651e-06 -7.8364625e-07 2.6221783e-06 -389.3163 0 1777000 -389.3163 -389.3163 7.2910606e-09 6.0449448e-09 5.0371874e-09 1.079105e-08 -389.3163 0 1777042 -389.3163 -389.3163 -8.4635709e-10 -1.158175e-09 -7.6908695e-10 -6.1180933e-10 -389.3163 0 Loop time of 0.681223 on 1 procs for 740 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316145225 -389.3163048 -389.3163048 Force two-norm initial, final = 0.204424 3.15519e-12 Force max component initial, final = 0.201018 1.37455e-12 Final line search alpha, max atom move = 1 1.37455e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55488 | 0.55488 | 0.55488 | 0.0 | 81.45 Neigh | 0.030875 | 0.030875 | 0.030875 | 0.0 | 4.53 Comm | 0.044222 | 0.044222 | 0.044222 | 0.0 | 6.49 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.10 Other | | 0.05046 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777042 -389.30756 -389.30756 36.152761 -61.049052 8.7510029 160.75633 -389.30756 0 1777100 -389.3077 -389.3077 2.5649815 -2.6391227 20.356237 -10.022169 -389.3077 0 1777200 -389.30771 -389.30771 0.8068904 1.32759 1.2575208 -0.16443967 -389.30771 0 1777300 -389.30771 -389.30771 0.60805804 0.057294286 2.1375868 -0.37070692 -389.30771 0 1777400 -389.30771 -389.30771 -0.076313922 0.01640066 -0.012901786 -0.23244064 -389.30771 0 1777500 -389.30771 -389.30771 -0.00065351258 0.0054199797 -0.0088707741 0.0014902567 -389.30771 0 1777555 -389.30771 -389.30771 0.0012288045 0.0010630299 0.001665736 0.0009576476 -389.30771 0 Loop time of 0.452502 on 1 procs for 513 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307555369 -389.307709807 -389.307709807 Force two-norm initial, final = 0.205305 3.687e-06 Force max component initial, final = 0.190778 1.97703e-06 Final line search alpha, max atom move = 1 1.97703e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36904 | 0.36904 | 0.36904 | 0.0 | 81.56 Neigh | 0.017062 | 0.017062 | 0.017062 | 0.0 | 3.77 Comm | 0.012266 | 0.012266 | 0.012266 | 0.0 | 2.71 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.12 Other | | 0.05348 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1777555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777555 -389.30713 -389.30713 58.201756 -24.911035 17.776908 181.7394 -389.30713 0 1777600 -389.30731 -389.30731 -0.66011801 -0.42068173 -0.51879257 -1.0408797 -389.30731 0 1777700 -389.30733 -389.30733 1.1287016 0.64585378 2.7781618 -0.037910928 -389.30733 0 1777800 -389.30733 -389.30733 1.5730733 0.60882542 4.1625497 -0.052155172 -389.30733 0 1777900 -389.30733 -389.30733 0.31761043 0.36834982 0.2242473 0.36023417 -389.30733 0 1778000 -389.30733 -389.30733 -0.085962995 -0.1642739 -0.064858224 -0.028756866 -389.30733 0 1778100 -389.30733 -389.30733 -0.00972004 -0.031849875 -0.038032089 0.040721844 -389.30733 0 1778200 -389.30733 -389.30733 -0.00017790569 -8.5242743e-05 -0.0009572591 0.00050878476 -389.30733 0 1778224 -389.30733 -389.30733 -0.00011126529 -0.00021842474 -0.00010224302 -1.3128118e-05 -389.30733 0 Loop time of 0.911174 on 1 procs for 669 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30713389 -389.307334944 -389.307334944 Force two-norm initial, final = 0.219945 8.27947e-07 Force max component initial, final = 0.215693 2.59281e-07 Final line search alpha, max atom move = 1 2.59281e-07 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75611 | 0.75611 | 0.75611 | 0.0 | 82.98 Neigh | 0.036717 | 0.036717 | 0.036717 | 0.0 | 4.03 Comm | 0.04394 | 0.04394 | 0.04394 | 0.0 | 4.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.07 Other | | 0.07364 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778224 -389.31562 -389.31562 87.838485 22.311861 35.763495 205.4401 -389.31562 0 1778300 -389.31586 -389.31586 -0.58603728 12.623673 4.9737622 -19.355547 -389.31586 0 1778400 -389.31588 -389.31588 -0.00132105 0.074524547 0.5947438 -0.6732315 -389.31588 0 1778500 -389.31588 -389.31588 -0.036402249 -0.19685679 0.3000395 -0.21238946 -389.31588 0 1778600 -389.31588 -389.31588 0.069495456 0.076572262 0.075885669 0.056028436 -389.31588 0 1778700 -389.31588 -389.31588 0.020496535 0.019670563 0.0086150716 0.033203969 -389.31588 0 1778800 -389.31588 -389.31588 1.2899855e-05 6.2647896e-05 -1.0264637e-05 -1.3683693e-05 -389.31588 0 1778900 -389.31588 -389.31588 -1.4076721e-07 9.0110642e-07 4.4109865e-06 -5.7343946e-06 -389.31588 0 1779000 -389.31588 -389.31588 -1.7285232e-08 -1.8904684e-08 -1.0921037e-08 -2.2029976e-08 -389.31588 0 1779100 -389.31588 -389.31588 -1.1663207e-08 2.8308271e-10 -2.2464413e-08 -1.2808292e-08 -389.31588 0 1779174 -389.31588 -389.31588 -5.342984e-10 -1.6358543e-10 1.5663706e-10 -1.5959468e-09 -389.31588 0 Loop time of 1.24745 on 1 procs for 950 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315616036 -389.315875852 -389.315875852 Force two-norm initial, final = 0.250356 2.21713e-12 Force max component initial, final = 0.243847 1.8941e-12 Final line search alpha, max atom move = 1 1.8941e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98759 | 0.98759 | 0.98759 | 0.0 | 79.17 Neigh | 0.052057 | 0.052057 | 0.052057 | 0.0 | 4.17 Comm | 0.061589 | 0.061589 | 0.061589 | 0.0 | 4.94 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.08 Other | | 0.1451 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779174 -389.33127 -389.33127 133.49768 109.98189 55.646841 234.86432 -389.33127 0 1779200 -389.33152 -389.33152 -18.199981 -7.9893331 -26.783167 -19.827443 -389.33152 0 1779300 -389.33161 -389.33161 -0.13141483 0.052758502 -0.26276064 -0.18424237 -389.33161 0 1779400 -389.33161 -389.33161 -0.19491239 -0.43455356 0.1572485 -0.30743211 -389.33161 0 1779500 -389.33161 -389.33161 -0.46121198 0.035987022 -1.208951 -0.21067193 -389.33161 0 1779600 -389.33161 -389.33161 -0.0062088933 -0.017904484 -0.010306593 0.0095843971 -389.33161 0 1779700 -389.33161 -389.33161 -0.0089395669 -0.0098361477 -0.009039357 -0.0079431961 -389.33161 0 1779800 -389.33161 -389.33161 -7.8791634e-06 -3.0113262e-06 -3.9645049e-06 -1.6661659e-05 -389.33161 0 1779881 -389.33161 -389.33161 3.5676324e-07 3.7885597e-07 2.4204102e-07 4.4939273e-07 -389.33161 0 Loop time of 0.458589 on 1 procs for 707 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331272025 -389.33160855 -389.33160855 Force two-norm initial, final = 0.316105 3.60008e-09 Force max component initial, final = 0.278814 8.48779e-10 Final line search alpha, max atom move = 1 8.48779e-10 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3809 | 0.3809 | 0.3809 | 0.0 | 83.06 Neigh | 0.013461 | 0.013461 | 0.013461 | 0.0 | 2.94 Comm | 0.015289 | 0.015289 | 0.015289 | 0.0 | 3.33 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.14 Other | | 0.04817 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 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 : 1779881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779881 -389.35152 -389.35152 136.62358 156.36998 41.525318 211.97543 -389.35152 0 1779900 -389.35172 -389.35172 10.829344 8.5957303 9.7382274 14.154075 -389.35172 0 1780000 -389.35181 -389.35181 -3.702087 -5.7725899 -3.4499138 -1.8837573 -389.35181 0 1780100 -389.35181 -389.35181 -0.73594715 -0.9964205 -0.65305735 -0.5583636 -389.35181 0 1780200 -389.35181 -389.35181 -0.39519201 -0.70738039 -0.42127887 -0.056916778 -389.35181 0 1780300 -389.35181 -389.35181 0.0020710482 0.015957219 -0.0089555224 -0.00078855196 -389.35181 0 1780400 -389.35181 -389.35181 6.5026392e-05 3.4141726e-05 0.0003198776 -0.00015894015 -389.35181 0 1780500 -389.35181 -389.35181 1.4582522e-05 2.9289591e-05 1.5845653e-05 -1.3876795e-06 -389.35181 0 1780542 -389.35181 -389.35181 4.537572e-07 -3.9009687e-06 5.1835971e-06 7.8643188e-08 -389.35181 0 Loop time of 0.974446 on 1 procs for 661 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351515582 -389.351809186 -389.351809186 Force two-norm initial, final = 0.317597 8.49661e-09 Force max component initial, final = 0.251697 6.15706e-09 Final line search alpha, max atom move = 1 6.15706e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86028 | 0.86028 | 0.86028 | 0.0 | 88.28 Neigh | 0.033835 | 0.033835 | 0.033835 | 0.0 | 3.47 Comm | 0.017074 | 0.017074 | 0.017074 | 0.0 | 1.75 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.07 Other | | 0.06241 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780542 -389.3724 -389.3724 85.105777 107.36328 21.355356 126.5987 -389.3724 0 1780600 -389.3725 -389.3725 3.1513419 -2.248317 3.8212901 7.8810526 -389.3725 0 1780700 -389.3725 -389.3725 0.32199223 0.24328713 0.33447665 0.38821289 -389.3725 0 1780800 -389.3725 -389.3725 0.64656889 1.5660343 0.36736241 0.0063099759 -389.3725 0 1780900 -389.3725 -389.3725 -0.076302686 -0.02552285 -0.051315131 -0.15207008 -389.3725 0 1781000 -389.3725 -389.3725 -0.013189563 -0.0071220094 -0.052993534 0.020546853 -389.3725 0 1781100 -389.3725 -389.3725 -0.00084922989 -0.00085865353 -0.0010224172 -0.00066661893 -389.3725 0 1781200 -389.3725 -389.3725 -3.980146e-07 -7.3131554e-07 -1.9891318e-06 1.5264035e-06 -389.3725 0 1781300 -389.3725 -389.3725 3.4316145e-08 1.187616e-08 4.3406169e-08 4.7666106e-08 -389.3725 0 1781391 -389.3725 -389.3725 -1.6208434e-09 -7.4472699e-09 -3.1806211e-09 5.7653607e-09 -389.3725 0 Loop time of 0.838326 on 1 procs for 849 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372401441 -389.372504246 -389.372504246 Force two-norm initial, final = 0.199543 1.26217e-11 Force max component initial, final = 0.150355 8.84527e-12 Final line search alpha, max atom move = 1 8.84527e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68111 | 0.68111 | 0.68111 | 0.0 | 81.25 Neigh | 0.025976 | 0.025976 | 0.025976 | 0.0 | 3.10 Comm | 0.03081 | 0.03081 | 0.03081 | 0.0 | 3.68 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.0049067 | 0.0049067 | 0.0049067 | 0.0 | 0.59 Other | | 0.09535 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 28 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781391 -389.38784 -389.38784 29.947204 32.088109 11.487105 46.266397 -389.38784 0 1781400 -389.38785 -389.38785 -0.60838306 -2.7546286 1.2145602 -0.28508081 -389.38785 0 1781500 -389.38786 -389.38786 0.54153652 2.1330825 -0.025541856 -0.48293109 -389.38786 0 1781600 -389.38786 -389.38786 0.31655 0.24559519 -0.22145561 0.92551041 -389.38786 0 1781700 -389.38786 -389.38786 0.32601873 0.39038915 -0.0081926248 0.59585967 -389.38786 0 1781800 -389.38786 -389.38786 -0.027041306 -0.098012221 0.091217387 -0.074329084 -389.38786 0 1781900 -389.38786 -389.38786 -0.0005159581 0.00032118366 -0.00037740223 -0.0014916557 -389.38786 0 1782000 -389.38786 -389.38786 -4.831135e-06 -5.1862833e-06 -4.8225418e-06 -4.4845799e-06 -389.38786 0 1782100 -389.38786 -389.38786 -2.6684118e-09 -6.4000517e-09 -8.8444547e-10 -7.2073824e-10 -389.38786 0 1782137 -389.38786 -389.38786 -1.5142711e-08 -1.6395513e-08 -1.0212948e-08 -1.8819672e-08 -389.38786 0 Loop time of 0.873081 on 1 procs for 746 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387840873 -389.387858373 -389.387858373 Force two-norm initial, final = 0.0691864 3.3818e-11 Force max component initial, final = 0.0549558 2.23542e-11 Final line search alpha, max atom move = 1 2.23542e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71225 | 0.71225 | 0.71225 | 0.0 | 81.58 Neigh | 0.017746 | 0.017746 | 0.017746 | 0.0 | 2.03 Comm | 0.042017 | 0.042017 | 0.042017 | 0.0 | 4.81 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.09 Other | | 0.1001 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782137 -389.39272 -389.39272 -34.324985 -55.791527 7.2405295 -54.423958 -389.39272 0 1782200 -389.39277 -389.39277 2.5997342 1.1252549 4.8370992 1.8368486 -389.39277 0 1782300 -389.39277 -389.39277 2.057454 0.94824888 0.98674574 4.2373674 -389.39277 0 1782400 -389.39277 -389.39277 0.91948884 1.9151781 0.68756628 0.15572213 -389.39277 0 1782500 -389.39277 -389.39277 0.20053922 1.8426513 -0.12010614 -1.1209275 -389.39277 0 1782600 -389.39277 -389.39277 0.0016937231 0.019304918 0.0033389664 -0.017562715 -389.39277 0 1782632 -389.39277 -389.39277 0.00016867245 0.00099070125 0.00090618173 -0.0013908656 -389.39277 0 Loop time of 0.36064 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39272445 -389.392769691 -389.392769691 Force two-norm initial, final = 0.0942599 2.36644e-06 Force max component initial, final = 0.0662729 1.65218e-06 Final line search alpha, max atom move = 1 1.65218e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30456 | 0.30456 | 0.30456 | 0.0 | 84.45 Neigh | 0.0033073 | 0.0033073 | 0.0033073 | 0.0 | 0.92 Comm | 0.011852 | 0.011852 | 0.011852 | 0.0 | 3.29 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.15 Other | | 0.04029 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782632 -389.38259 -389.38259 -78.184219 -101.7841 3.1728796 -135.94143 -389.38259 0 1782700 -389.38272 -389.38272 -8.2688041 -15.357672 -5.3394949 -4.1092453 -389.38272 0 1782800 -389.38274 -389.38274 -3.9246964 0.78169085 -5.4066601 -7.1491199 -389.38274 0 1782900 -389.38274 -389.38274 -1.8127171 -0.12537223 -1.2053065 -4.1074727 -389.38274 0 1783000 -389.38275 -389.38275 -0.73502135 -1.8791212 -0.14169598 -0.18424685 -389.38275 0 1783100 -389.38275 -389.38275 -0.0094432033 -0.0048961553 -0.020528523 -0.0029049314 -389.38275 0 1783200 -389.38275 -389.38275 -0.0079907562 -0.0067840839 -0.0097535632 -0.0074346217 -389.38275 0 1783300 -389.38275 -389.38275 -0.00028536318 0.00049442695 -0.0026073295 0.001256813 -389.38275 0 1783400 -389.38275 -389.38275 -3.7265489e-07 -6.2975782e-07 -6.8998074e-07 2.0177388e-07 -389.38275 0 1783499 -389.38275 -389.38275 -6.4389311e-08 -7.519239e-08 -3.9111043e-08 -7.8864499e-08 -389.38275 0 Loop time of 0.738434 on 1 procs for 867 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382590068 -389.382747793 -389.382747793 Force two-norm initial, final = 0.202668 1.37643e-10 Force max component initial, final = 0.16147 9.36781e-11 Final line search alpha, max atom move = 1 9.36781e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61206 | 0.61206 | 0.61206 | 0.0 | 82.89 Neigh | 0.032934 | 0.032934 | 0.032934 | 0.0 | 4.46 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 3.08 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.12 Other | | 0.06969 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 90 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783499 -389.35392 -389.35392 -59.653809 -101.54634 0.80671951 -78.22181 -389.35392 0 1783500 -389.35392 -389.35392 21.626202 -3.0632077 59.26143 8.6803853 -389.35392 0 1783600 -389.35401 -389.35401 0.32489695 0.83352324 -0.088482754 0.22965038 -389.35401 0 1783700 -389.35401 -389.35401 0.74797996 2.4105483 -0.3144576 0.14784913 -389.35401 0 1783800 -389.35401 -389.35401 0.1349422 0.33791262 -0.11054568 0.17745965 -389.35401 0 1783900 -389.35401 -389.35401 0.0007936622 -0.00019438293 0.0014103269 0.0011650426 -389.35401 0 1784000 -389.35401 -389.35401 0.0004107381 0.0014060532 -0.0016636216 0.0014897828 -389.35401 0 1784100 -389.35401 -389.35401 8.4219719e-05 6.8822123e-05 0.00010303339 8.0803647e-05 -389.35401 0 1784200 -389.35401 -389.35401 8.8909882e-07 1.4039391e-06 5.7774624e-07 6.8561112e-07 -389.35401 0 1784288 -389.35401 -389.35401 2.8887134e-09 1.9936498e-08 -2.0911238e-08 9.6408794e-09 -389.35401 0 Loop time of 0.571246 on 1 procs for 789 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353915425 -389.354005654 -389.354005654 Force two-norm initial, final = 0.155432 4.33041e-11 Force max component initial, final = 0.120599 2.48305e-11 Final line search alpha, max atom move = 1 2.48305e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48254 | 0.48254 | 0.48254 | 0.0 | 84.47 Neigh | 0.0044122 | 0.0044122 | 0.0044122 | 0.0 | 0.77 Comm | 0.01904 | 0.01904 | 0.01904 | 0.0 | 3.33 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.15 Other | | 0.06427 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784288 -389.30018 -389.30018 -5.4151142 -100.6385 4.2753346 80.117825 -389.30018 0 1784300 -389.3009 -389.3009 2.7265702 8.8107958 0.014064357 -0.64514949 -389.3009 0 1784400 -389.30093 -389.30093 -0.12313901 0.84349717 -0.25862331 -0.95429088 -389.30093 0 1784500 -389.30093 -389.30093 0.0012752451 0.0026782591 -0.0031284605 0.0042759366 -389.30093 0 1784600 -389.30093 -389.30093 -3.5925637e-05 -3.0185648e-05 -7.4937405e-06 -7.0097523e-05 -389.30093 0 1784643 -389.30093 -389.30093 -1.7618456e-08 9.9363845e-07 -4.2863533e-07 -6.1785849e-07 -389.30093 0 Loop time of 0.271737 on 1 procs for 355 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.300184237 -389.30092832 -389.30092832 Force two-norm initial, final = 0.185542 2.37607e-08 Force max component initial, final = 0.11951 4.42129e-09 Final line search alpha, max atom move = 0.5 2.21064e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22599 | 0.22599 | 0.22599 | 0.0 | 83.16 Neigh | 0.0088954 | 0.0088954 | 0.0088954 | 0.0 | 3.27 Comm | 0.0086446 | 0.0086446 | 0.0086446 | 0.0 | 3.18 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.03 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.13 Other | | 0.02777 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 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 : 1784643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784643 -389.21979 -389.21979 98.878494 -26.430104 26.88675 296.17884 -389.21979 0 1784700 -389.22222 -389.22222 -9.8391949 -11.61743 -9.0212868 -8.8788684 -389.22222 0 1784800 -389.22224 -389.22224 -0.065775419 -0.50619358 0.12277135 0.18609598 -389.22224 0 1784900 -389.22224 -389.22224 -0.026459175 0.078436927 -0.019184874 -0.13862958 -389.22224 0 1785000 -389.22224 -389.22224 -0.0080430333 0.017136333 0.0099262609 -0.051191694 -389.22224 0 1785100 -389.22224 -389.22224 -3.122369e-05 4.0250089e-05 -0.0001023538 -3.1567356e-05 -389.22224 0 1785200 -389.22224 -389.22224 1.2778402e-09 4.351864e-07 -7.9825608e-08 -3.5152727e-07 -389.22224 0 1785286 -389.22224 -389.22224 2.7814558e-09 2.5482038e-09 7.5846161e-10 5.037702e-09 -389.22224 0 Loop time of 0.454993 on 1 procs for 643 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219793286 -389.222244576 -389.222244576 Force two-norm initial, final = 0.399564 7.71722e-12 Force max component initial, final = 0.351719 5.98161e-12 Final line search alpha, max atom move = 1 5.98161e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37182 | 0.37182 | 0.37182 | 0.0 | 81.72 Neigh | 0.019325 | 0.019325 | 0.019325 | 0.0 | 4.25 Comm | 0.015287 | 0.015287 | 0.015287 | 0.0 | 3.36 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.14 Other | | 0.04783 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785286 -389.11914 -389.11914 223.84644 102.34411 58.230722 510.96449 -389.11914 0 1785300 -389.1236 -389.1236 -62.177174 9.5292046 2.4699174 -198.53064 -389.1236 0 1785400 -389.12407 -389.12407 0.30328728 0.46394129 0.38572022 0.060200324 -389.12407 0 1785500 -389.12408 -389.12408 0.28178228 0.033169989 0.40247381 0.40970305 -389.12408 0 1785600 -389.12408 -389.12408 0.68179696 1.4542035 0.35575916 0.23542823 -389.12408 0 1785700 -389.12408 -389.12408 0.32909019 0.2852104 0.29078409 0.41127609 -389.12408 0 1785800 -389.12408 -389.12408 0.00052076369 0.00052023877 -0.00027522086 0.0013172732 -389.12408 0 1785900 -389.12408 -389.12408 6.2635772e-05 5.8795189e-05 5.8455152e-05 7.0656975e-05 -389.12408 0 1786000 -389.12408 -389.12408 2.9298911e-07 2.3121507e-07 4.2604395e-07 2.2170831e-07 -389.12408 0 1786100 -389.12408 -389.12408 3.4959436e-08 7.5747824e-08 -1.9884352e-08 4.9014836e-08 -389.12408 0 1786200 -389.12408 -389.12408 2.0307904e-09 3.9631097e-09 -2.6244787e-09 4.7537402e-09 -389.12408 0 1786210 -389.12408 -389.12408 2.1893057e-09 3.6423954e-09 1.2434071e-09 1.6821148e-09 -389.12408 0 Loop time of 0.722865 on 1 procs for 924 steps with 116 atoms 94.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119141311 -389.124084315 -389.124084315 Force two-norm initial, final = 0.673149 5.81793e-12 Force max component initial, final = 0.606879 4.32844e-12 Final line search alpha, max atom move = 1 4.32844e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59129 | 0.59129 | 0.59129 | 0.0 | 81.80 Neigh | 0.028247 | 0.028247 | 0.028247 | 0.0 | 3.91 Comm | 0.027619 | 0.027619 | 0.027619 | 0.0 | 3.82 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.13 Other | | 0.07457 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 67 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786210 -389.00781 -389.00781 341.06426 238.62438 96.722658 687.84574 -389.00781 0 1786300 -389.01542 -389.01542 4.1713722 4.8699557 4.4330856 3.2110754 -389.01542 0 1786400 -389.01547 -389.01547 1.2348088 1.3598323 1.2973408 1.0472535 -389.01547 0 1786500 -389.01547 -389.01547 0.0045716686 0.010081059 0.027785596 -0.02415165 -389.01547 0 1786571 -389.01547 -389.01547 -9.254199e-06 6.7462077e-05 -9.8354228e-05 3.1295531e-06 -389.01547 0 Loop time of 0.272826 on 1 procs for 361 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007809239 -389.015465641 -389.015465641 Force two-norm initial, final = 0.925856 1.06421e-06 Force max component initial, final = 0.817252 2.39828e-07 Final line search alpha, max atom move = 1 2.39828e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20938 | 0.20938 | 0.20938 | 0.0 | 76.74 Neigh | 0.02554 | 0.02554 | 0.02554 | 0.0 | 9.36 Comm | 0.0098016 | 0.0098016 | 0.0098016 | 0.0 | 3.59 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.14 Other | | 0.02766 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786571 -388.89559 -388.89559 415.2854 313.99262 135.68135 796.18225 -388.89559 0 1786600 -388.90479 -388.90479 48.374034 81.745565 -51.698122 115.07466 -388.90479 0 1786700 -388.90526 -388.90526 -5.4836628 -2.8248281 -7.7298006 -5.8963596 -388.90526 0 1786800 -388.90526 -388.90526 -2.0433739 -3.0407043 -0.3315282 -2.7578893 -388.90526 0 1786900 -388.90527 -388.90527 -1.6652586 -1.1550534 -0.81551545 -3.0252068 -388.90527 0 1787000 -388.90527 -388.90527 -0.0031093121 -0.18428699 0.097031636 0.077927415 -388.90527 0 1787100 -388.90527 -388.90527 -0.0088523677 0.0033708211 0.0053977919 -0.035325716 -388.90527 0 1787200 -388.90527 -388.90527 7.4539108e-06 0.00011069835 1.0198772e-05 -9.8535385e-05 -388.90527 0 1787300 -388.90527 -388.90527 -5.3044139e-06 -4.9698462e-06 -5.1492921e-06 -5.7941035e-06 -388.90527 0 1787400 -388.90527 -388.90527 -3.8764421e-07 -4.4795843e-07 -2.062702e-07 -5.0870398e-07 -388.90527 0 1787500 -388.90527 -388.90527 -4.6952544e-10 4.746137e-10 1.7555831e-09 -3.6387731e-09 -388.90527 0 1787506 -388.90527 -388.90527 1.8304307e-09 1.1563241e-09 9.9731406e-10 3.337654e-09 -388.90527 0 Loop time of 0.75637 on 1 procs for 935 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.89558735 -388.905271876 -388.905271876 Force two-norm initial, final = 1.08376 4.70944e-12 Force max component initial, final = 0.946491 3.96791e-12 Final line search alpha, max atom move = 1 3.96791e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58825 | 0.58825 | 0.58825 | 0.0 | 77.77 Neigh | 0.024574 | 0.024574 | 0.024574 | 0.0 | 3.25 Comm | 0.043272 | 0.043272 | 0.043272 | 0.0 | 5.72 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.12 Other | | 0.09921 | | | 13.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14634 ave 14634 max 14634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14634 Ave neighs/atom = 126.155 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787506 -388.78873 -388.78873 426.25457 317.69766 145.0672 815.99884 -388.78873 0 1787600 -388.7991 -388.7991 -1.5763115 -4.0740807 1.6957057 -2.3505593 -388.7991 0 1787700 -388.79914 -388.79914 0.23650375 0.2713468 0.29000713 0.14815731 -388.79914 0 1787800 -388.79914 -388.79914 -0.010555812 0.00095759258 -0.025887728 -0.0067373013 -388.79914 0 1787900 -388.79914 -388.79914 0.00017932579 0.00019086462 0.00015701464 0.00019009811 -388.79914 0 1788000 -388.79914 -388.79914 -3.23479e-06 -2.6598874e-06 -3.4077911e-06 -3.6366916e-06 -388.79914 0 1788100 -388.79914 -388.79914 -2.1608532e-09 -5.5651366e-09 -1.0060204e-08 9.1427805e-09 -388.79914 0 1788200 -388.79914 -388.79914 -8.4381344e-09 2.1507398e-09 -1.0541897e-08 -1.6923246e-08 -388.79914 0 1788300 -388.79914 -388.79914 -5.8563327e-10 1.7112143e-10 -4.0732137e-10 -1.5206999e-09 -388.79914 0 1788313 -388.79914 -388.79914 1.0350197e-09 1.5453662e-09 -9.3840586e-10 2.4980986e-09 -388.79914 0 Loop time of 0.685982 on 1 procs for 807 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.788732255 -388.799140042 -388.799140042 Force two-norm initial, final = 1.10768 3.7996e-12 Force max component initial, final = 0.970718 2.9719e-12 Final line search alpha, max atom move = 1 2.9719e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55631 | 0.55631 | 0.55631 | 0.0 | 81.10 Neigh | 0.028274 | 0.028274 | 0.028274 | 0.0 | 4.12 Comm | 0.033578 | 0.033578 | 0.033578 | 0.0 | 4.89 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.12 Other | | 0.06687 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788313 -388.69259 -388.69259 437.88333 338.53116 162.47877 812.64005 -388.69259 0 1788400 -388.70394 -388.70394 -39.435263 -36.866894 -49.852159 -31.586736 -388.70394 0 1788500 -388.70398 -388.70398 -0.94922731 -1.3963989 -0.81122241 -0.64006065 -388.70398 0 1788600 -388.70398 -388.70398 0.0018108522 -0.22368195 0.037928136 0.19118637 -388.70398 0 1788682 -388.70398 -388.70398 -0.0085621429 -0.0081132507 -0.0086449899 -0.0089281881 -388.70398 0 Loop time of 0.33625 on 1 procs for 369 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 = -388.692588489 -388.703977481 -388.703977481 Force two-norm initial, final = 1.11328 1.82799e-05 Force max component initial, final = 0.967451 1.06292e-05 Final line search alpha, max atom move = 1 1.06292e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25658 | 0.25658 | 0.25658 | 0.0 | 76.31 Neigh | 0.030939 | 0.030939 | 0.030939 | 0.0 | 9.20 Comm | 0.0091178 | 0.0091178 | 0.0091178 | 0.0 | 2.71 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.11 Other | | 0.03917 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1788682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788682 -388.61448 -388.61448 428.59805 351.77565 166.65302 767.3655 -388.61448 0 1788700 -388.62516 -388.62516 -43.043745 -65.264026 -21.703324 -42.163885 -388.62516 0 1788800 -388.62728 -388.62728 2.2310538 -0.71183696 9.0775865 -1.672588 -388.62728 0 1788900 -388.62732 -388.62732 0.52844845 1.4684191 0.95957031 -0.84264408 -388.62732 0 1789000 -388.62732 -388.62732 0.066990749 0.4721864 -0.071902404 -0.19931174 -388.62732 0 1789100 -388.62732 -388.62732 -0.15625556 -0.04853087 -0.073127668 -0.34710814 -388.62732 0 1789200 -388.62732 -388.62732 -0.40103194 -0.5599104 -0.16205804 -0.48112737 -388.62732 0 1789300 -388.62732 -388.62732 -0.27217169 -0.53656314 -0.14906945 -0.13088249 -388.62732 0 1789400 -388.62732 -388.62732 -0.51629804 -0.53420188 -0.40351129 -0.61118094 -388.62732 0 1789500 -388.62732 -388.62732 0.008656377 -0.011235195 -0.013903145 0.051107471 -388.62732 0 1789600 -388.62732 -388.62732 4.2394919e-06 1.2672703e-05 4.7619835e-06 -4.7162109e-06 -388.62732 0 1789700 -388.62732 -388.62732 -1.304203e-05 -1.3244122e-05 -1.3166014e-05 -1.2715953e-05 -388.62732 0 1789800 -388.62732 -388.62732 -9.7896132e-09 2.0506845e-08 -3.645046e-08 -1.3425224e-08 -388.62732 0 1789900 -388.62732 -388.62732 -2.644745e-09 -5.0599763e-09 -7.9143267e-10 -2.0828259e-09 -388.62732 0 1790000 -388.62732 -388.62732 1.3931314e-09 1.3108304e-09 4.5356518e-10 2.4149987e-09 -388.62732 0 1790004 -388.62732 -388.62732 1.2199824e-09 2.1469599e-09 8.1296675e-11 1.4316905e-09 -388.62732 0 Loop time of 1.10354 on 1 procs for 1322 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614477526 -388.627319213 -388.627319213 Force two-norm initial, final = 1.06652 3.35117e-12 Force max component initial, final = 0.914361 2.56118e-12 Final line search alpha, max atom move = 1 2.56118e-12 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90946 | 0.90946 | 0.90946 | 0.0 | 82.41 Neigh | 0.043402 | 0.043402 | 0.043402 | 0.0 | 3.93 Comm | 0.048738 | 0.048738 | 0.048738 | 0.0 | 4.42 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.11 Other | | 0.1004 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790004 -388.56357 -388.56357 411.69103 394.04549 161.88973 679.13787 -388.56357 0 1790100 -388.58173 -388.58173 -54.008634 35.186467 -110.83801 -86.37436 -388.58173 0 1790200 -388.58221 -388.58221 -2.3828597 -4.8672996 0.35018024 -2.6314596 -388.58221 0 1790300 -388.58221 -388.58221 2.1228996 0.75959915 2.7403764 2.8687233 -388.58221 0 1790400 -388.58221 -388.58221 0.066252663 0.57065928 -0.43687795 0.064976653 -388.58221 0 1790500 -388.58221 -388.58221 -0.017163431 0.04324582 -0.051941139 -0.042794973 -388.58221 0 1790600 -388.58221 -388.58221 -1.0626322e-05 -0.00016989205 6.3327056e-05 7.4686024e-05 -388.58221 0 1790700 -388.58221 -388.58221 -1.1936339e-05 -1.2935944e-05 -1.0915052e-05 -1.1958019e-05 -388.58221 0 1790710 -388.58221 -388.58221 4.4195932e-08 -5.1202239e-07 -1.4205739e-07 7.8666757e-07 -388.58221 0 Loop time of 0.757084 on 1 procs for 706 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.563568975 -388.582214035 -388.582214035 Force two-norm initial, final = 0.988389 4.57503e-09 Force max component initial, final = 0.810137 1.00519e-09 Final line search alpha, max atom move = 0.5 5.02595e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59825 | 0.59825 | 0.59825 | 0.0 | 79.02 Neigh | 0.079389 | 0.079389 | 0.079389 | 0.0 | 10.49 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 2.39 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.08 Other | | 0.06062 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14508 ave 14508 max 14508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14508 Ave neighs/atom = 125.069 Neighbor list builds = 132 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790710 -388.56011 -388.56011 407.1269 453.1608 129.62224 638.59765 -388.56011 0 1790800 -388.57684 -388.57684 16.501742 15.03468 -0.2042989 34.674845 -388.57684 0 1790900 -388.57733 -388.57733 11.562857 2.1518296 22.38049 10.156253 -388.57733 0 1791000 -388.57745 -388.57745 8.5571958 -1.8281793 16.480747 11.01902 -388.57745 0 1791100 -388.57766 -388.57766 -0.7295411 -0.11500047 -0.96786914 -1.1057537 -388.57766 0 1791200 -388.57766 -388.57766 0.19844422 0.21128301 0.24102265 0.14302701 -388.57766 0 1791300 -388.57766 -388.57766 -0.021165158 -0.014811201 -0.036528501 -0.012155771 -388.57766 0 1791400 -388.57766 -388.57766 0.00070260262 0.0071727563 -0.0030878487 -0.0019770997 -388.57766 0 1791500 -388.57766 -388.57766 -6.3135419e-06 -7.6322514e-06 -7.6802558e-06 -3.6281184e-06 -388.57766 0 1791555 -388.57766 -388.57766 -3.5453895e-09 -8.3474965e-08 1.7858903e-08 5.4979893e-08 -388.57766 0 Loop time of 0.659005 on 1 procs for 845 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.560112447 -388.577657623 -388.577657623 Force two-norm initial, final = 0.969493 6.05047e-10 Force max component initial, final = 0.763247 1.37811e-10 Final line search alpha, max atom move = 1 1.37811e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4717 | 0.4717 | 0.4717 | 0.0 | 71.58 Neigh | 0.10043 | 0.10043 | 0.10043 | 0.0 | 15.24 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 3.84 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.12 Other | | 0.06066 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 296 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791555 -388.58654 -388.58654 344.61791 405.73972 108.06269 520.05133 -388.58654 0 1791600 -388.59335 -388.59335 18.590736 27.076929 37.43171 -8.7364323 -388.59335 0 1791700 -388.59378 -388.59378 -6.2302062 -15.63465 -6.9486623 3.8926937 -388.59378 0 1791800 -388.59379 -388.59379 -3.1630794 -1.726627 -0.6309793 -7.1316319 -388.59379 0 1791900 -388.5938 -388.5938 -4.227656 -0.38718806 -7.5551025 -4.7406776 -388.5938 0 1792000 -388.59382 -388.59382 0.70327361 0.51900776 0.48113022 1.1096828 -388.59382 0 1792100 -388.59382 -388.59382 -0.24523514 -0.21405278 -0.39431737 -0.12733528 -388.59382 0 1792200 -388.59382 -388.59382 0.028754439 -0.009158158 0.035187776 0.0602337 -388.59382 0 1792300 -388.59382 -388.59382 0.0016024567 0.00090869992 -0.048992836 0.052891506 -388.59382 0 1792400 -388.59382 -388.59382 1.284729e-09 1.9734099e-06 -3.9987202e-06 2.0291644e-06 -388.59382 0 1792500 -388.59382 -388.59382 -8.0423822e-08 -7.1992232e-08 -7.4543732e-08 -9.4735503e-08 -388.59382 0 1792517 -388.59382 -388.59382 6.6154858e-08 9.3141784e-09 1.4610283e-07 4.3047562e-08 -388.59382 0 Loop time of 0.666433 on 1 procs for 962 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.58654169 -388.593819796 -388.593819796 Force two-norm initial, final = 0.813408 1.83669e-10 Force max component initial, final = 0.622757 1.75192e-10 Final line search alpha, max atom move = 1 1.75192e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51261 | 0.51261 | 0.51261 | 0.0 | 76.92 Neigh | 0.048731 | 0.048731 | 0.048731 | 0.0 | 7.31 Comm | 0.023224 | 0.023224 | 0.023224 | 0.0 | 3.48 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.13 Other | | 0.08081 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792517 -388.61072 -388.61072 249.75544 289.60339 88.361832 371.3011 -388.61072 0 1792600 -388.61321 -388.61321 -1.6048015 39.735718 -32.158868 -12.391255 -388.61321 0 1792700 -388.61327 -388.61327 1.3240543 1.5657247 0.06874971 2.3376884 -388.61327 0 1792800 -388.61327 -388.61327 1.297577 1.649789 -0.33966213 2.5826041 -388.61327 0 1792900 -388.61328 -388.61328 0.98396748 2.0767632 1.0267546 -0.15161537 -388.61328 0 1793000 -388.61328 -388.61328 0.92172628 0.49193956 -0.033401466 2.3066407 -388.61328 0 1793100 -388.61328 -388.61328 0.41368351 0.69009481 0.55615067 -0.0051949566 -388.61328 0 1793200 -388.61328 -388.61328 0.13659295 0.19301786 0.19118279 0.025578206 -388.61328 0 1793300 -388.61328 -388.61328 -0.063649299 -0.06495953 -0.067731664 -0.058256703 -388.61328 0 1793400 -388.61328 -388.61328 -0.0002138093 -0.00023145755 -0.00016077851 -0.00024919185 -388.61328 0 1793500 -388.61328 -388.61328 -3.7685312e-07 -8.448105e-07 5.5855439e-07 -8.4430325e-07 -388.61328 0 1793587 -388.61328 -388.61328 -3.570164e-08 -8.4336975e-08 -1.4202528e-08 -8.5654178e-09 -388.61328 0 Loop time of 1.13571 on 1 procs for 1070 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610718762 -388.613279972 -388.613279972 Force two-norm initial, final = 0.582007 1.0384e-10 Force max component initial, final = 0.445139 1.01149e-10 Final line search alpha, max atom move = 1 1.01149e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94577 | 0.94577 | 0.94577 | 0.0 | 83.28 Neigh | 0.039855 | 0.039855 | 0.039855 | 0.0 | 3.51 Comm | 0.0363 | 0.0363 | 0.0363 | 0.0 | 3.20 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.09 Other | | 0.1125 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793587 -388.62523 -388.62523 108.13679 120.79031 49.942847 153.67722 -388.62523 0 1793600 -388.62556 -388.62556 32.699865 57.97228 -1.9297119 42.057028 -388.62556 0 1793700 -388.62566 -388.62566 0.18604831 0.22774251 0.10166728 0.22873514 -388.62566 0 1793800 -388.62566 -388.62566 -0.1596594 0.89223829 -0.94124866 -0.42996783 -388.62566 0 1793900 -388.62566 -388.62566 0.060884236 0.073327311 0.24339283 -0.13406743 -388.62566 0 1794000 -388.62566 -388.62566 0.0059909097 0.01330626 0.0081447972 -0.0034783283 -388.62566 0 1794100 -388.62566 -388.62566 -0.00086414178 0.0016934151 -0.00025715508 -0.0040286854 -388.62566 0 1794200 -388.62566 -388.62566 -6.4209901e-06 -5.9138258e-06 -6.7558859e-06 -6.5932585e-06 -388.62566 0 1794210 -388.62566 -388.62566 2.079905e-07 -1.4552864e-06 8.5049358e-07 1.2287643e-06 -388.62566 0 Loop time of 0.659268 on 1 procs for 623 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625227632 -388.625656688 -388.625656688 Force two-norm initial, final = 0.2457 3.40587e-09 Force max component initial, final = 0.184354 1.74606e-09 Final line search alpha, max atom move = 1 1.74606e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56191 | 0.56191 | 0.56191 | 0.0 | 85.23 Neigh | 0.014885 | 0.014885 | 0.014885 | 0.0 | 2.26 Comm | 0.016112 | 0.016112 | 0.016112 | 0.0 | 2.44 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.11 Other | | 0.06552 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794210 -388.62754 -388.62754 14.131089 16.992505 4.6915696 20.709192 -388.62754 0 1794300 -388.62755 -388.62755 0.016296643 0.051394135 -0.086300816 0.083796611 -388.62755 0 1794400 -388.62755 -388.62755 0.00089900522 0.0068787527 -0.0083496978 0.0041679608 -388.62755 0 1794500 -388.62755 -388.62755 0.0039575603 0.0029783194 0.004894128 0.0040002337 -388.62755 0 1794507 -388.62755 -388.62755 -0.001172467 0.0024100322 -0.0057949871 -0.00013244616 -388.62755 0 Loop time of 0.237056 on 1 procs for 297 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 = -388.627543121 -388.6275508 -388.6275508 Force two-norm initial, final = 0.0331205 7.60892e-06 Force max component initial, final = 0.0248493 6.95377e-06 Final line search alpha, max atom move = 1 6.95377e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19708 | 0.19708 | 0.19708 | 0.0 | 83.14 Neigh | 0.0028636 | 0.0028636 | 0.0028636 | 0.0 | 1.21 Comm | 0.008229 | 0.008229 | 0.008229 | 0.0 | 3.47 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.14 Other | | 0.02848 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794507 -388.61849 -388.61849 -68.678946 -81.925903 -24.182473 -99.928462 -388.61849 0 1794600 -388.61867 -388.61867 -9.2453856 -13.043023 -6.603335 -8.0897991 -388.61867 0 1794700 -388.61867 -388.61867 -2.0581387 -0.93354922 -2.0584832 -3.1823837 -388.61867 0 1794800 -388.61868 -388.61868 -2.588439 -2.7194457 -1.6703236 -3.3755477 -388.61868 0 1794900 -388.61868 -388.61868 -0.29484691 -1.2743893 -0.48527971 0.87512829 -388.61868 0 1795000 -388.61868 -388.61868 -0.10279786 -0.28729537 -0.05411874 0.03302052 -388.61868 0 1795100 -388.61868 -388.61868 -0.0064895707 0.00062212705 0.0020685323 -0.022159371 -388.61868 0 1795200 -388.61868 -388.61868 -0.003039643 0.0030606313 -0.013752234 0.0015726732 -388.61868 0 1795267 -388.61868 -388.61868 0.0010497893 0.0010781323 0.0010302976 0.0010409379 -388.61868 0 Loop time of 0.592285 on 1 procs for 760 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618493346 -388.618676426 -388.618676426 Force two-norm initial, final = 0.160097 2.57653e-06 Force max component initial, final = 0.11991 1.29359e-06 Final line search alpha, max atom move = 1 1.29359e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49421 | 0.49421 | 0.49421 | 0.0 | 83.44 Neigh | 0.0077317 | 0.0077317 | 0.0077317 | 0.0 | 1.31 Comm | 0.020212 | 0.020212 | 0.020212 | 0.0 | 3.41 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.03 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.14 Other | | 0.06915 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1795267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795267 -388.59963 -388.59963 -172.76576 -201.03159 -77.35004 -239.91564 -388.59963 0 1795300 -388.60077 -388.60077 46.738711 33.374717 59.04359 47.797825 -388.60077 0 1795400 -388.60092 -388.60092 0.16279995 -0.36451295 0.58124062 0.27167217 -388.60092 0 1795500 -388.60093 -388.60093 -0.26579162 0.86004975 -0.10905902 -1.5483656 -388.60093 0 1795600 -388.60093 -388.60093 -0.0091645428 0.058708151 -0.13589203 0.049690248 -388.60093 0 1795700 -388.60093 -388.60093 -9.740999e-05 -0.010178561 0.0069193286 0.0029670026 -388.60093 0 1795800 -388.60093 -388.60093 4.8097912e-06 5.4508428e-05 -4.476895e-05 4.689895e-06 -388.60093 0 1795900 -388.60093 -388.60093 7.2702308e-07 3.4764624e-06 -1.8293224e-06 5.3392922e-07 -388.60093 0 1795968 -388.60093 -388.60093 -2.2107021e-06 -1.5540522e-06 -3.7716626e-06 -1.3063915e-06 -388.60093 0 Loop time of 0.668566 on 1 procs for 701 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 = -388.599633137 -388.600927572 -388.600927572 Force two-norm initial, final = 0.392344 5.14567e-09 Force max component initial, final = 0.287841 4.52267e-09 Final line search alpha, max atom move = 1 4.52267e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56012 | 0.56012 | 0.56012 | 0.0 | 83.78 Neigh | 0.025893 | 0.025893 | 0.025893 | 0.0 | 3.87 Comm | 0.019638 | 0.019638 | 0.019638 | 0.0 | 2.94 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.12 Other | | 0.06198 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795968 -388.57776 -388.57776 -279.88185 -348.19931 -99.840715 -391.60551 -388.57776 0 1796000 -388.58102 -388.58102 -26.693207 -32.391404 -16.646857 -31.04136 -388.58102 0 1796100 -388.58175 -388.58175 3.9509903 7.5455653 -3.0005427 7.3079483 -388.58175 0 1796200 -388.58176 -388.58176 5.3371254 7.6689565 8.120821 0.22159876 -388.58176 0 1796300 -388.58177 -388.58177 2.8110607 0.62563156 3.4992428 4.3083077 -388.58177 0 1796400 -388.58178 -388.58178 -2.8066622 -5.0332375 -2.59193 -0.79481908 -388.58178 0 1796500 -388.58178 -388.58178 -0.58483754 0.2425741 0.19134926 -2.188436 -388.58178 0 1796600 -388.58179 -388.58179 -0.57440286 -0.62060215 -0.65169482 -0.45091162 -388.58179 0 1796700 -388.58179 -388.58179 0.004540211 -0.0070662075 0.017652299 0.0030345416 -388.58179 0 1796743 -388.58179 -388.58179 -0.0019565426 -0.0024232408 -0.0018588351 -0.0015875518 -388.58179 0 Loop time of 1.2584 on 1 procs for 775 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 = -388.577759497 -388.581786641 -388.581786641 Force two-norm initial, final = 0.648415 4.7475e-06 Force max component initial, final = 0.469603 2.90414e-06 Final line search alpha, max atom move = 1 2.90414e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 79.57 Neigh | 0.078482 | 0.078482 | 0.078482 | 0.0 | 6.24 Comm | 0.067414 | 0.067414 | 0.067414 | 0.0 | 5.36 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.1101 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796743 -388.56412 -388.56412 -370.00273 -442.94722 -121.3616 -545.69937 -388.56412 0 1796800 -388.57415 -388.57415 -91.459293 -56.296197 -118.10245 -99.979228 -388.57415 0 1796900 -388.57537 -388.57537 2.5054799 -8.3323406 5.012699 10.836081 -388.57537 0 1797000 -388.57538 -388.57538 2.6057666 7.2243294 1.2224903 -0.62951979 -388.57538 0 1797100 -388.57539 -388.57539 0.20505835 -0.3274052 0.053929369 0.88865089 -388.57539 0 1797200 -388.57539 -388.57539 0.28075395 0.52639623 0.13544178 0.18042385 -388.57539 0 1797300 -388.57539 -388.57539 0.14664436 0.19990114 0.03190108 0.20813085 -388.57539 0 1797400 -388.57539 -388.57539 0.14638915 0.1741374 0.13299103 0.13203903 -388.57539 0 1797500 -388.57539 -388.57539 -0.11610147 -0.085009269 -0.057698369 -0.20559677 -388.57539 0 1797600 -388.57539 -388.57539 -0.00072679522 -0.00073893298 -0.00074959244 -0.00069186024 -388.57539 0 1797700 -388.57539 -388.57539 -0.00010013263 -8.7917447e-05 -0.00012876184 -8.3718613e-05 -388.57539 0 1797800 -388.57539 -388.57539 3.3876335e-06 3.5005469e-06 3.1864823e-06 3.4758713e-06 -388.57539 0 1797900 -388.57539 -388.57539 9.6547097e-09 -1.0965696e-08 1.9781906e-08 2.0147919e-08 -388.57539 0 1798000 -388.57539 -388.57539 -3.2997661e-10 -4.1932614e-10 -6.3766151e-10 6.7057839e-11 -388.57539 0 1798016 -388.57539 -388.57539 -2.3563389e-09 1.4141567e-09 -2.4806469e-09 -6.0025265e-09 -388.57539 0 Loop time of 1.5438 on 1 procs for 1273 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 = -388.564119718 -388.575389203 -388.575389203 Force two-norm initial, final = 0.867795 1.00816e-11 Force max component initial, final = 0.653795 7.19149e-12 Final line search alpha, max atom move = 1 7.19149e-12 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2838 | 1.2838 | 1.2838 | 0.0 | 83.16 Neigh | 0.052736 | 0.052736 | 0.052736 | 0.0 | 3.42 Comm | 0.069718 | 0.069718 | 0.069718 | 0.0 | 4.52 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.08 Other | | 0.136 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798016 -388.58262 -388.58262 -433.098 -462.23409 -145.36297 -691.69696 -388.58262 0 1798100 -388.60158 -388.60158 7.1570678 98.660153 -74.869747 -2.3192025 -388.60158 0 1798200 -388.60382 -388.60382 28.534931 58.844823 5.0492604 21.710709 -388.60382 0 1798300 -388.6042 -388.6042 22.060153 46.803761 26.556553 -7.1798536 -388.6042 0 1798400 -388.60494 -388.60494 -5.5193842 -7.3174618 -5.005621 -4.2350697 -388.60494 0 1798500 -388.60504 -388.60504 0.077231372 0.52500347 0.61068629 -0.90399565 -388.60504 0 1798600 -388.60504 -388.60504 -0.057666485 0.04529129 -0.059313184 -0.15897756 -388.60504 0 1798700 -388.60504 -388.60504 7.3068884e-06 -0.00046573035 0.0001874664 0.00030018461 -388.60504 0 1798800 -388.60504 -388.60504 -3.5331691e-07 -3.7080377e-07 -3.6921385e-07 -3.1993312e-07 -388.60504 0 1798900 -388.60504 -388.60504 1.9086614e-10 -2.4292063e-10 -7.292951e-09 8.1084701e-09 -388.60504 0 1798985 -388.60504 -388.60504 5.0081975e-09 -2.6249209e-09 7.3180586e-10 1.6917707e-08 -388.60504 0 Loop time of 1.16304 on 1 procs for 969 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.582618432 -388.605036293 -388.605036293 Force two-norm initial, final = 1.02987 2.11117e-11 Force max component initial, final = 0.827326 2.02451e-11 Final line search alpha, max atom move = 1 2.02451e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81002 | 0.81002 | 0.81002 | 0.0 | 69.65 Neigh | 0.19844 | 0.19844 | 0.19844 | 0.0 | 17.06 Comm | 0.071709 | 0.071709 | 0.071709 | 0.0 | 6.17 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.08 Other | | 0.08175 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14541 Ave neighs/atom = 125.353 Neighbor list builds = 359 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798985 -388.65856 -388.65856 -419.8531 -384.6069 -177.9714 -696.981 -388.65856 0 1799000 -388.66956 -388.66956 -14.435831 -36.942677 -3.2588787 -3.1059354 -388.66956 0 1799100 -388.67434 -388.67434 4.0770525 -6.2261883 7.9997284 10.457617 -388.67434 0 1799200 -388.67438 -388.67438 -1.1843861 -4.7947899 2.0352347 -0.79360319 -388.67438 0 1799300 -388.67439 -388.67439 -0.42067223 0.19894774 1.333303 -2.7942674 -388.67439 0 1799400 -388.67439 -388.67439 -0.0057919332 -0.23630959 -0.038087186 0.25702097 -388.67439 0 1799500 -388.67439 -388.67439 -0.00098236066 0.00028428416 -0.0035522868 0.00032092064 -388.67439 0 1799600 -388.67439 -388.67439 -1.3893649e-05 0.00015156019 -2.0399696e-05 -0.00017284144 -388.67439 0 1799700 -388.67439 -388.67439 -2.9930539e-07 -3.1681786e-07 -2.4474406e-07 -3.3635426e-07 -388.67439 0 1799799 -388.67439 -388.67439 -7.0150505e-09 -4.8049045e-09 -1.1993729e-08 -4.2465184e-09 -388.67439 0 Loop time of 0.616362 on 1 procs for 814 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658563918 -388.674393253 -388.674393253 Force two-norm initial, final = 1.00178 1.87571e-11 Force max component initial, final = 0.831743 1.42936e-11 Final line search alpha, max atom move = 1 1.42936e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49068 | 0.49068 | 0.49068 | 0.0 | 79.61 Neigh | 0.042906 | 0.042906 | 0.042906 | 0.0 | 6.96 Comm | 0.021033 | 0.021033 | 0.021033 | 0.0 | 3.41 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.13 Other | | 0.06081 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14568 ave 14568 max 14568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14568 Ave neighs/atom = 125.586 Neighbor list builds = 117 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799799 -388.75344 -388.75344 -434.25083 -337.0502 -177.92201 -787.78027 -388.75344 0 1799800 -388.75374 -388.75374 126.17959 195.25688 292.00223 -108.72033 -388.75374 0 1799900 -388.76643 -388.76643 -52.149381 -58.667563 -53.515911 -44.264669 -388.76643 0 1800000 -388.76648 -388.76648 0.85593008 0.69018552 1.0741025 0.80350223 -388.76648 0 1800100 -388.76648 -388.76648 0.72354163 -0.8647147 1.806026 1.2293136 -388.76648 0 1800200 -388.76648 -388.76648 -0.017215636 -0.88758868 0.41152088 0.4244209 -388.76648 0 1800300 -388.76648 -388.76648 -0.17144044 -0.22488873 -0.14906858 -0.14036401 -388.76648 0 1800400 -388.76648 -388.76648 0.0001922228 0.00052678572 0.00038703022 -0.00033714754 -388.76648 0 1800477 -388.76648 -388.76648 -0.00018933978 -0.00016412044 -0.00019319429 -0.0002107046 -388.76648 0 Loop time of 0.606472 on 1 procs for 678 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.753443682 -388.766483419 -388.766483419 Force two-norm initial, final = 1.07934 3.99647e-07 Force max component initial, final = 0.938916 2.51146e-07 Final line search alpha, max atom move = 1 2.51146e-07 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45558 | 0.45558 | 0.45558 | 0.0 | 75.12 Neigh | 0.06869 | 0.06869 | 0.06869 | 0.0 | 11.33 Comm | 0.019386 | 0.019386 | 0.019386 | 0.0 | 3.20 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.12 Other | | 0.06195 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 113 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800477 -388.86391 -388.86391 -485.27742 -351.48199 -172.04173 -932.30855 -388.86391 0 1800500 -388.87605 -388.87605 -44.568488 -11.62588 45.601437 -167.68102 -388.87605 0 1800600 -388.87759 -388.87759 1.9615811 1.5850994 2.0736973 2.2259466 -388.87759 0 1800700 -388.87759 -388.87759 1.025486 2.1753174 0.67741445 0.22372624 -388.87759 0 1800800 -388.8776 -388.8776 1.4704768 3.2302714 0.76765694 0.41350214 -388.8776 0 1800900 -388.8776 -388.8776 0.84147615 0.30069048 0.67509427 1.5486437 -388.8776 0 1801000 -388.8776 -388.8776 0.18783495 0.12049299 0.29618859 0.14682327 -388.8776 0 1801100 -388.8776 -388.8776 0.026898491 0.039436488 0.07333417 -0.032075187 -388.8776 0 1801200 -388.8776 -388.8776 0.032701888 0.033012489 0.032148187 0.032944989 -388.8776 0 1801210 -388.8776 -388.8776 0.0011597402 0.00024196432 0.0022747881 0.00096246822 -388.8776 0 Loop time of 0.608987 on 1 procs for 733 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.863914757 -388.8775978 -388.8775978 Force two-norm initial, final = 1.24391 6.61218e-06 Force max component initial, final = 1.11006 2.70591e-06 Final line search alpha, max atom move = 1 2.70591e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48562 | 0.48562 | 0.48562 | 0.0 | 79.74 Neigh | 0.03211 | 0.03211 | 0.03211 | 0.0 | 5.27 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 3.60 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.13 Other | | 0.06836 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801210 -388.98928 -388.98928 -484.08404 -317.41928 -148.20461 -986.62822 -388.98928 0 1801300 -389.00245 -389.00245 3.7019071 -3.2466339 2.6012119 11.751143 -389.00245 0 1801400 -389.00261 -389.00261 -0.10261734 0.023816606 -0.46164851 0.12997988 -389.00261 0 1801500 -389.00261 -389.00261 -0.14075676 -0.089540119 -0.12632355 -0.20640662 -389.00261 0 1801600 -389.00261 -389.00261 2.3561255 2.4447225 2.0207588 2.6028952 -389.00261 0 1801700 -389.00261 -389.00261 0.055502022 0.085916881 0.006081934 0.07450725 -389.00261 0 1801800 -389.00261 -389.00261 1.8034443e-05 0.00041339116 4.8121517e-05 -0.00040740935 -389.00261 0 1801879 -389.00261 -389.00261 -8.742725e-07 -1.205312e-05 6.4104055e-05 -5.4673753e-05 -389.00261 0 Loop time of 0.582364 on 1 procs for 669 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989283704 -389.00261316 -389.00261316 Force two-norm initial, final = 1.28777 1.23698e-07 Force max component initial, final = 1.1736 7.61831e-08 Final line search alpha, max atom move = 1 7.61831e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4533 | 0.4533 | 0.4533 | 0.0 | 77.84 Neigh | 0.044117 | 0.044117 | 0.044117 | 0.0 | 7.58 Comm | 0.021253 | 0.021253 | 0.021253 | 0.0 | 3.65 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.13 Other | | 0.0628 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14598 ave 14598 max 14598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14598 Ave neighs/atom = 125.845 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801879 -389.12406 -389.12406 -462.32329 -282.1144 -124.37556 -980.47991 -389.12406 0 1801900 -389.13413 -389.13413 -79.618129 -144.87872 -178.97155 84.995878 -389.13413 0 1802000 -389.1358 -389.1358 -45.080852 -52.401212 -53.488759 -29.352586 -389.1358 0 1802100 -389.13582 -389.13582 -0.014942445 1.8081958 0.54564856 -2.3986717 -389.13582 0 1802200 -389.13582 -389.13582 0.50990251 1.0142915 0.59762287 -0.082206798 -389.13582 0 1802300 -389.13582 -389.13582 -0.029216279 0.070785837 -0.042896356 -0.11553832 -389.13582 0 1802400 -389.13582 -389.13582 -0.00028977467 0.00064097346 -0.00038872278 -0.0011215747 -389.13582 0 1802500 -389.13582 -389.13582 1.1527749e-05 1.0340538e-05 1.3124264e-05 1.1118444e-05 -389.13582 0 1802600 -389.13582 -389.13582 4.4937308e-09 4.0803447e-08 -6.7140973e-08 3.9818719e-08 -389.13582 0 1802700 -389.13582 -389.13582 4.6070058e-08 4.5052151e-08 4.6325242e-08 4.683278e-08 -389.13582 0 1802706 -389.13582 -389.13582 1.1969219e-09 2.5331062e-09 -1.5167117e-09 2.5743712e-09 -389.13582 0 Loop time of 0.894351 on 1 procs for 827 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124058349 -389.13582321 -389.13582321 Force two-norm initial, final = 1.26506 6.20406e-12 Force max component initial, final = 1.16524 3.06e-12 Final line search alpha, max atom move = 1 3.06e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69798 | 0.69798 | 0.69798 | 0.0 | 78.04 Neigh | 0.06293 | 0.06293 | 0.06293 | 0.0 | 7.04 Comm | 0.026799 | 0.026799 | 0.026799 | 0.0 | 3.00 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.11 Other | | 0.1055 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 149 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802706 -389.25738 -389.25738 -358.6035 -152.31246 -76.811369 -846.68668 -389.25738 0 1802800 -389.26584 -389.26584 12.500975 12.03498 18.023787 7.4441587 -389.26584 0 1802900 -389.26592 -389.26592 -1.1993182 -1.9082586 -1.0420387 -0.64765748 -389.26592 0 1803000 -389.26592 -389.26592 -0.82093285 -1.778203 -0.47703566 -0.20755991 -389.26592 0 1803100 -389.26592 -389.26592 -0.01503228 0.0055074705 -0.0075843319 -0.043019977 -389.26592 0 1803200 -389.26592 -389.26592 -0.0034039637 -0.0037916347 -0.0040808369 -0.0023394194 -389.26592 0 1803300 -389.26592 -389.26592 7.4955164e-06 1.328165e-05 -3.3239912e-06 1.252889e-05 -389.26592 0 1803400 -389.26592 -389.26592 5.2947411e-08 2.0116363e-08 -1.5791902e-07 2.9664489e-07 -389.26592 0 1803500 -389.26592 -389.26592 -4.6177151e-08 -5.3181083e-08 9.8700603e-09 -9.5220429e-08 -389.26592 0 1803600 -389.26592 -389.26592 1.391518e-09 3.8101442e-09 -1.7339719e-09 2.0983817e-09 -389.26592 0 1803666 -389.26592 -389.26592 -5.0302098e-09 2.5942728e-10 -6.4037769e-09 -8.9462797e-09 -389.26592 0 Loop time of 0.855313 on 1 procs for 960 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257381615 -389.265923024 -389.265923024 Force two-norm initial, final = 1.06783 1.43318e-11 Force max component initial, final = 1.00548 1.06268e-11 Final line search alpha, max atom move = 1 1.06268e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61036 | 0.61036 | 0.61036 | 0.0 | 71.36 Neigh | 0.12541 | 0.12541 | 0.12541 | 0.0 | 14.66 Comm | 0.038788 | 0.038788 | 0.038788 | 0.0 | 4.53 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.11 Other | | 0.07963 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 110 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803666 -389.37485 -389.37485 -248.1666 -25.009331 -37.975417 -681.51507 -389.37485 0 1803700 -389.38017 -389.38017 -122.12383 -176.5377 -79.014192 -110.81961 -389.38017 0 1803800 -389.38049 -389.38049 2.8321698 4.6159264 3.1856801 0.69490282 -389.38049 0 1803900 -389.3805 -389.3805 3.4921153 1.5927384 4.0271208 4.8564865 -389.3805 0 1804000 -389.3805 -389.3805 1.3180041 1.4149196 2.3268032 0.21228947 -389.3805 0 1804100 -389.38051 -389.38051 -0.11516635 -0.1140025 0.18736163 -0.41885817 -389.38051 0 1804200 -389.38051 -389.38051 -0.17500023 -0.22300432 -0.12366851 -0.17832785 -389.38051 0 1804300 -389.38051 -389.38051 -0.040817275 -0.043045716 -0.089868519 0.010462409 -389.38051 0 1804400 -389.38051 -389.38051 0.014473426 0.01512706 -0.093296933 0.12159015 -389.38051 0 1804500 -389.38051 -389.38051 -0.00021090655 0.00033217974 -0.00033631391 -0.00062858547 -389.38051 0 1804600 -389.38051 -389.38051 8.3672507e-06 5.2064364e-07 4.5430636e-06 2.0038045e-05 -389.38051 0 1804700 -389.38051 -389.38051 -3.9422245e-07 -2.5872252e-07 -1.4457218e-07 -7.7937267e-07 -389.38051 0 1804800 -389.38051 -389.38051 -9.4321609e-10 -6.3792906e-08 6.3082315e-08 -2.1190574e-09 -389.38051 0 1804846 -389.38051 -389.38051 9.2817012e-10 4.4748572e-10 3.0499269e-09 -7.1290226e-10 -389.38051 0 Loop time of 1.09784 on 1 procs for 1180 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374854851 -389.380508313 -389.380508313 Force two-norm initial, final = 0.847526 6.75385e-12 Force max component initial, final = 0.808911 3.61888e-12 Final line search alpha, max atom move = 1 3.61888e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89428 | 0.89428 | 0.89428 | 0.0 | 81.46 Neigh | 0.031719 | 0.031719 | 0.031719 | 0.0 | 2.89 Comm | 0.041167 | 0.041167 | 0.041167 | 0.0 | 3.75 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.10 Other | | 0.1293 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 48 Dangerous builds = 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 : 1804846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804846 -389.46592 -389.46592 -142.61367 67.373051 2.9290773 -498.14315 -389.46592 0 1804900 -389.46907 -389.46907 -8.7539163 -1.6870795 -30.439825 5.8651558 -389.46907 0 1805000 -389.46913 -389.46913 -0.76149698 0.17496834 -1.0724645 -1.3869948 -389.46913 0 1805100 -389.46913 -389.46913 -0.29129765 -0.005190823 -1.0818904 0.21318825 -389.46913 0 1805200 -389.46914 -389.46914 -0.15062345 0.27618952 -0.058789741 -0.66927012 -389.46914 0 1805300 -389.46914 -389.46914 0.059962087 -0.0051287851 0.02986013 0.15515492 -389.46914 0 1805400 -389.46914 -389.46914 -5.6126646e-05 0.00095593582 -0.00057502184 -0.00054929391 -389.46914 0 1805500 -389.46914 -389.46914 -3.8115798e-05 -2.3722169e-05 5.7846944e-05 -0.00014847217 -389.46914 0 1805600 -389.46914 -389.46914 -4.0114847e-08 -6.3494133e-07 -2.9156302e-07 8.0615981e-07 -389.46914 0 1805700 -389.46914 -389.46914 -5.9553429e-08 -7.3807422e-09 -8.6506587e-08 -8.4772957e-08 -389.46914 0 1805800 -389.46914 -389.46914 6.8031082e-09 9.8207825e-09 -1.5151439e-10 1.0740056e-08 -389.46914 0 1805820 -389.46914 -389.46914 3.1214949e-09 8.7174835e-09 3.8323127e-10 2.637698e-10 -389.46914 0 Loop time of 0.690049 on 1 procs for 974 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465915807 -389.469135223 -389.469135223 Force two-norm initial, final = 0.624513 1.04156e-11 Force max component initial, final = 0.591066 1.03383e-11 Final line search alpha, max atom move = 1 1.03383e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58203 | 0.58203 | 0.58203 | 0.0 | 84.35 Neigh | 0.01851 | 0.01851 | 0.01851 | 0.0 | 2.68 Comm | 0.021105 | 0.021105 | 0.021105 | 0.0 | 3.06 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.13 Other | | 0.06731 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805820 -389.52548 -389.52548 -84.57586 40.809896 34.757026 -329.2945 -389.52548 0 1805900 -389.52701 -389.52701 -3.0435708 -3.1672277 -1.5935907 -4.3698941 -389.52701 0 1806000 -389.52703 -389.52703 0.53682867 -0.085069635 0.8642915 0.83126413 -389.52703 0 1806100 -389.52703 -389.52703 0.61335432 0.66751788 1.0997995 0.072745604 -389.52703 0 1806200 -389.52703 -389.52703 -1.403211 -0.91931027 -2.4110863 -0.87923648 -389.52703 0 1806300 -389.52703 -389.52703 -0.085832965 0.056056377 -0.1361109 -0.17744437 -389.52703 0 1806400 -389.52703 -389.52703 -0.0013132603 -0.0010048603 -0.0029268349 -8.0858573e-06 -389.52703 0 1806500 -389.52703 -389.52703 -0.00013812524 4.6048202e-05 -0.0001598098 -0.00030061411 -389.52703 0 1806510 -389.52703 -389.52703 -0.00023325544 -0.00022913801 -0.00034371574 -0.00012691257 -389.52703 0 Loop time of 0.622344 on 1 procs for 690 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525475334 -389.527030305 -389.527030305 Force two-norm initial, final = 0.415427 5.1421e-07 Force max component initial, final = 0.39065 4.07686e-07 Final line search alpha, max atom move = 1 4.07686e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53176 | 0.53176 | 0.53176 | 0.0 | 85.45 Neigh | 0.015176 | 0.015176 | 0.015176 | 0.0 | 2.44 Comm | 0.015098 | 0.015098 | 0.015098 | 0.0 | 2.43 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.05955 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806510 -389.5539 -389.5539 -10.424061 32.738441 60.980763 -124.99139 -389.5539 0 1806600 -389.55416 -389.55416 -0.60070003 0.11059521 -1.0165526 -0.89614268 -389.55416 0 1806700 -389.55416 -389.55416 0.014652283 0.010199823 0.028856279 0.0049007463 -389.55416 0 1806800 -389.55416 -389.55416 0.0010758827 -0.0042491891 0.0051452225 0.0023316146 -389.55416 0 1806900 -389.55416 -389.55416 4.1729199e-08 1.8130209e-06 -1.0643319e-06 -6.2350146e-07 -389.55416 0 1807000 -389.55416 -389.55416 2.591727e-08 -2.5431698e-08 9.8226903e-08 4.9566053e-09 -389.55416 0 1807100 -389.55416 -389.55416 4.9704351e-09 9.5820822e-09 1.5383694e-10 5.1753863e-09 -389.55416 0 1807131 -389.55416 -389.55416 -9.8013672e-11 -1.1095792e-09 2.9869099e-09 -2.1713717e-09 -389.55416 0 Loop time of 0.387324 on 1 procs for 621 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.5539039 -389.5541612 -389.5541612 Force two-norm initial, final = 0.177203 7.09051e-12 Force max component initial, final = 0.148264 3.54272e-12 Final line search alpha, max atom move = 1 3.54272e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31968 | 0.31968 | 0.31968 | 0.0 | 82.54 Neigh | 0.014303 | 0.014303 | 0.014303 | 0.0 | 3.69 Comm | 0.013112 | 0.013112 | 0.013112 | 0.0 | 3.39 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.13 Other | | 0.03959 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 40 Dangerous builds = 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 : 1807131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807131 -389.5545 -389.5545 56.248803 10.717202 83.407069 74.622138 -389.5545 0 1807200 -389.55462 -389.55462 -1.4734127 -2.9723184 -2.2544515 0.80653187 -389.55462 0 1807300 -389.55462 -389.55462 -1.0461462 -0.4469484 -0.60382863 -2.0876616 -389.55462 0 1807400 -389.55462 -389.55462 -0.90826631 -1.6611796 -1.1277565 0.064137216 -389.55462 0 1807500 -389.55462 -389.55462 -0.26480696 -0.32471674 -0.24843428 -0.22126985 -389.55462 0 1807600 -389.55462 -389.55462 7.0351444e-06 8.2778058e-05 -7.7812999e-05 1.6140373e-05 -389.55462 0 1807700 -389.55462 -389.55462 4.7736962e-08 6.6556449e-07 9.3377273e-07 -1.4561263e-06 -389.55462 0 1807800 -389.55462 -389.55462 -7.2717167e-08 -8.8852117e-08 3.1138881e-08 -1.6043826e-07 -389.55462 0 1807809 -389.55462 -389.55462 -1.4068001e-08 -1.668191e-08 -1.2165423e-08 -1.335667e-08 -389.55462 0 Loop time of 0.497323 on 1 procs for 678 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 = -389.554502738 -389.554617575 -389.554617575 Force two-norm initial, final = 0.138354 3.00632e-11 Force max component initial, final = 0.0989362 1.97901e-11 Final line search alpha, max atom move = 1 1.97901e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38157 | 0.38157 | 0.38157 | 0.0 | 76.72 Neigh | 0.018618 | 0.018618 | 0.018618 | 0.0 | 3.74 Comm | 0.030947 | 0.030947 | 0.030947 | 0.0 | 6.22 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.13 Other | | 0.06536 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14752 ave 14752 max 14752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14752 Ave neighs/atom = 127.172 Neighbor list builds = 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 : 1807809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807809 -389.53584 -389.53584 47.050829 -78.02914 82.100259 137.08137 -389.53584 0 1807900 -389.53611 -389.53611 3.1863209 6.7689196 4.5937827 -1.8037394 -389.53611 0 1808000 -389.53612 -389.53612 -0.34029435 -0.42234817 -0.29179481 -0.30674008 -389.53612 0 1808100 -389.53612 -389.53612 -0.37233471 0.16288399 -0.63972376 -0.64016438 -389.53612 0 1808200 -389.53612 -389.53612 0.0024198333 0.0035276208 0.0030977042 0.00063417483 -389.53612 0 1808300 -389.53612 -389.53612 0.0001126107 0.00011762491 8.1941809e-05 0.00013826537 -389.53612 0 1808400 -389.53612 -389.53612 -1.1383597e-06 -1.3060849e-06 -1.330219e-06 -7.7877518e-07 -389.53612 0 1808500 -389.53612 -389.53612 6.6226706e-08 6.357723e-08 6.9388844e-08 6.5714044e-08 -389.53612 0 1808600 -389.53612 -389.53612 -4.6357531e-09 -6.2622482e-09 -5.6651055e-09 -1.9799057e-09 -389.53612 0 1808644 -389.53612 -389.53612 -1.1129349e-09 -3.2296501e-09 -9.9432206e-10 8.8516761e-10 -389.53612 0 Loop time of 0.610369 on 1 procs for 835 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.535838634 -389.53611695 -389.53611695 Force two-norm initial, final = 0.218076 4.49118e-12 Force max component initial, final = 0.162615 3.83205e-12 Final line search alpha, max atom move = 1 3.83205e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49908 | 0.49908 | 0.49908 | 0.0 | 81.77 Neigh | 0.012828 | 0.012828 | 0.012828 | 0.0 | 2.10 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 3.18 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.13 Other | | 0.07813 | | | 12.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 1808644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808644 -389.50506 -389.50506 14.972796 -156.14033 59.426821 141.6319 -389.50506 0 1808700 -389.50533 -389.50533 -0.017884894 -3.1630606 -3.0593971 6.168803 -389.50533 0 1808800 -389.50534 -389.50534 -1.3953006 -1.3186957 0.9523589 -3.819565 -389.50534 0 1808900 -389.50534 -389.50534 -0.96776476 -0.20688402 -1.7769483 -0.91946195 -389.50534 0 1809000 -389.50534 -389.50534 -0.23253004 -0.14394805 0.33259942 -0.88624148 -389.50534 0 1809100 -389.50534 -389.50534 -0.020561637 -0.018809073 -0.023387926 -0.019487914 -389.50534 0 1809200 -389.50534 -389.50534 -0.00049802631 -0.0010579803 0.00026969169 -0.00070579035 -389.50534 0 1809300 -389.50534 -389.50534 -9.2917558e-06 1.3695525e-05 -3.1064279e-05 -1.0506513e-05 -389.50534 0 1809400 -389.50534 -389.50534 3.1597892e-08 -8.0408156e-07 -3.5922815e-07 1.2581034e-06 -389.50534 0 1809500 -389.50534 -389.50534 -5.7376636e-09 5.9238242e-10 -1.8566545e-08 7.6117164e-10 -389.50534 0 1809579 -389.50534 -389.50534 1.6411736e-09 9.9189547e-11 2.1205513e-09 2.7037801e-09 -389.50534 0 Loop time of 0.792261 on 1 procs for 935 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.505063475 -389.505340008 -389.505340008 Force two-norm initial, final = 0.265267 1.00682e-11 Force max component initial, final = 0.185235 3.20707e-12 Final line search alpha, max atom move = 1 3.20707e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64663 | 0.64663 | 0.64663 | 0.0 | 81.62 Neigh | 0.012314 | 0.012314 | 0.012314 | 0.0 | 1.55 Comm | 0.048818 | 0.048818 | 0.048818 | 0.0 | 6.16 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.03 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.11 Other | | 0.08345 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14728 ave 14728 max 14728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14728 Ave neighs/atom = 126.966 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809579 -389.46871 -389.46871 -15.423692 -196.39092 22.241103 127.87873 -389.46871 0 1809600 -389.46891 -389.46891 -40.303049 -37.839283 -52.785498 -30.284367 -389.46891 0 1809700 -389.46893 -389.46893 -0.93663366 -1.4665995 -0.48294064 -0.86036082 -389.46893 0 1809800 -389.46893 -389.46893 -0.49432305 -0.08504124 -0.63158294 -0.76634496 -389.46893 0 1809900 -389.46893 -389.46893 -0.25662132 -0.41793731 -0.01810616 -0.33382049 -389.46893 0 1810000 -389.46893 -389.46893 0.019501398 -0.00564471 0.01726921 0.046879694 -389.46893 0 1810100 -389.46893 -389.46893 0.0038129806 0.0038239812 0.0024176572 0.0051973032 -389.46893 0 1810200 -389.46893 -389.46893 0.00010843571 0.00012178632 8.4452786e-05 0.00011906804 -389.46893 0 1810240 -389.46893 -389.46893 1.7504298e-05 1.9255722e-05 1.12383e-05 2.2018872e-05 -389.46893 0 Loop time of 0.428954 on 1 procs for 661 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468714106 -389.468929823 -389.468929823 Force two-norm initial, final = 0.282928 6.4412e-08 Force max component initial, final = 0.232988 2.61164e-08 Final line search alpha, max atom move = 1 2.61164e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35639 | 0.35639 | 0.35639 | 0.0 | 83.08 Neigh | 0.0095763 | 0.0095763 | 0.0095763 | 0.0 | 2.23 Comm | 0.014564 | 0.014564 | 0.014564 | 0.0 | 3.40 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.14 Other | | 0.04768 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 1810240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810240 -389.49898 -389.49898 -80.285294 -17.540515 -2.7602995 -220.55507 -389.49898 0 1810300 -389.49964 -389.49964 -4.3730898 -3.4132252 -6.1328268 -3.5732174 -389.49964 0 1810400 -389.49966 -389.49966 1.1598404 1.5343239 2.6585636 -0.71336625 -389.49966 0 1810500 -389.49966 -389.49966 1.0378403 0.39196356 0.58405439 2.1375029 -389.49966 0 1810600 -389.49966 -389.49966 0.025471359 -0.41392853 1.0969224 -0.60657983 -389.49966 0 1810700 -389.49966 -389.49966 0.0048740266 0.0091593536 -0.016709572 0.022172298 -389.49966 0 1810800 -389.49966 -389.49966 -9.0282138e-06 7.7993755e-05 -0.00033174714 0.00022666875 -389.49966 0 1810900 -389.49966 -389.49966 -3.767836e-07 -3.7497625e-07 -1.0885085e-06 3.3313399e-07 -389.49966 0 1811000 -389.49966 -389.49966 3.4774818e-09 -3.7169346e-07 1.8206277e-07 2.0006313e-07 -389.49966 0 1811068 -389.49966 -389.49966 -4.2406453e-10 1.7866493e-09 7.2523541e-10 -3.7840783e-09 -389.49966 0 Loop time of 0.572484 on 1 procs for 828 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.498983552 -389.499661481 -389.499661481 Force two-norm initial, final = 0.276473 9.94379e-12 Force max component initial, final = 0.261647 4.48962e-12 Final line search alpha, max atom move = 1 4.48962e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42924 | 0.42924 | 0.42924 | 0.0 | 74.98 Neigh | 0.060953 | 0.060953 | 0.060953 | 0.0 | 10.65 Comm | 0.025981 | 0.025981 | 0.025981 | 0.0 | 4.54 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.13 Other | | 0.05547 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811068 -389.46565 -389.46565 -29.350539 -166.47634 -20.893968 99.318691 -389.46565 0 1811100 -389.46576 -389.46576 2.1192188 3.6616874 -3.7630786 6.4590475 -389.46576 0 1811200 -389.46576 -389.46576 0.3972921 0.38170702 1.0063299 -0.19616061 -389.46576 0 1811300 -389.46576 -389.46576 0.49448757 1.0609917 -0.30618783 0.72865887 -389.46576 0 1811400 -389.46576 -389.46576 0.059096421 -0.0091557807 0.098072181 0.088372862 -389.46576 0 1811500 -389.46576 -389.46576 0.00024797242 0.0018098295 0.00083506371 -0.0019009759 -389.46576 0 1811600 -389.46576 -389.46576 -0.00011668151 -0.00016010952 -0.00051548311 0.00032554811 -389.46576 0 1811700 -389.46576 -389.46576 1.3643316e-07 2.1166339e-07 1.0255292e-07 9.5083166e-08 -389.46576 0 1811766 -389.46576 -389.46576 -2.595614e-09 8.6754019e-09 1.8307323e-08 -3.4769567e-08 -389.46576 0 Loop time of 0.503128 on 1 procs for 698 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465650021 -389.465760307 -389.465760307 Force two-norm initial, final = 0.233033 4.83246e-11 Force max component initial, final = 0.197473 4.12348e-11 Final line search alpha, max atom move = 1 4.12348e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41874 | 0.41874 | 0.41874 | 0.0 | 83.23 Neigh | 0.0069275 | 0.0069275 | 0.0069275 | 0.0 | 1.38 Comm | 0.015158 | 0.015158 | 0.015158 | 0.0 | 3.01 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.13 Other | | 0.06151 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811766 -389.43356 -389.43356 6.8770756 -77.384055 -28.571801 126.58708 -389.43356 0 1811800 -389.43368 -389.43368 -0.37309815 -3.2977138 0.092741516 2.0856779 -389.43368 0 1811900 -389.43369 -389.43369 -1.3121344 -2.1396674 -0.83979708 -0.95693869 -389.43369 0 1812000 -389.43369 -389.43369 -0.55785483 -1.1897998 -1.0567541 0.57298935 -389.43369 0 1812100 -389.43369 -389.43369 -0.45215666 0.21620907 -0.90217286 -0.67050619 -389.43369 0 1812200 -389.43369 -389.43369 -0.18702016 -0.15326138 -0.2659192 -0.14187989 -389.43369 0 1812300 -389.43369 -389.43369 -0.006871312 -0.04559114 0.016191299 0.008785905 -389.43369 0 1812400 -389.43369 -389.43369 -0.012147994 -0.0080244379 -0.0081975098 -0.020222034 -389.43369 0 1812500 -389.43369 -389.43369 -0.00014070116 0.0017267478 -0.0010830505 -0.0010658008 -389.43369 0 1812516 -389.43369 -389.43369 9.309147e-06 -3.9248875e-05 -1.852454e-05 8.5700856e-05 -389.43369 0 Loop time of 0.467434 on 1 procs for 750 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433562654 -389.4336937 -389.4336937 Force two-norm initial, final = 0.181924 8.73456e-07 Force max component initial, final = 0.15015 2.57031e-07 Final line search alpha, max atom move = 1 2.57031e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39155 | 0.39155 | 0.39155 | 0.0 | 83.77 Neigh | 0.0079093 | 0.0079093 | 0.0079093 | 0.0 | 1.69 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 3.40 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.16 Other | | 0.05116 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1812516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812516 -389.40664 -389.40664 29.828878 -5.3425668 -36.577468 131.40667 -389.40664 0 1812600 -389.40676 -389.40676 0.22819132 -1.26194 2.7626014 -0.81608752 -389.40676 0 1812700 -389.40677 -389.40677 0.0017412087 0.03844544 0.045751206 -0.078973019 -389.40677 0 1812800 -389.40677 -389.40677 -0.0019994434 0.0072628108 -0.0025243552 -0.010736786 -389.40677 0 1812900 -389.40677 -389.40677 -0.00038927809 -0.00039187981 -0.00038999199 -0.00038596247 -389.40677 0 1813000 -389.40677 -389.40677 6.2984251e-08 4.2974724e-08 8.4964367e-08 6.1013664e-08 -389.40677 0 1813014 -389.40677 -389.40677 6.874574e-08 8.3100849e-08 9.0613669e-08 3.2522702e-08 -389.40677 0 Loop time of 0.408529 on 1 procs for 498 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40663962 -389.406765079 -389.406765079 Force two-norm initial, final = 0.164293 1.52209e-10 Force max component initial, final = 0.155868 1.07499e-10 Final line search alpha, max atom move = 1 1.07499e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33763 | 0.33763 | 0.33763 | 0.0 | 82.65 Neigh | 0.013259 | 0.013259 | 0.013259 | 0.0 | 3.25 Comm | 0.011595 | 0.011595 | 0.011595 | 0.0 | 2.84 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.11 Other | | 0.04551 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813014 -389.38564 -389.38564 54.035046 39.694533 -30.439965 152.85057 -389.38564 0 1813100 -389.3858 -389.3858 -0.31730845 -0.53171198 0.018533373 -0.43874675 -389.3858 0 1813200 -389.3858 -389.3858 0.014464256 0.014254583 0.022841459 0.0062967246 -389.3858 0 1813300 -389.3858 -389.3858 0.066529211 0.062564668 0.084949995 0.052072971 -389.3858 0 1813400 -389.3858 -389.3858 0.0043569536 -0.011110732 0.021602751 0.0025788414 -389.3858 0 1813500 -389.3858 -389.3858 1.2467511e-05 1.1942105e-05 1.2736777e-05 1.2723651e-05 -389.3858 0 1813535 -389.3858 -389.3858 -2.2042875e-05 -2.0316953e-05 -2.3919325e-05 -2.1892346e-05 -389.3858 0 Loop time of 0.315417 on 1 procs for 521 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385639408 -389.385797897 -389.385797897 Force two-norm initial, final = 0.192942 4.54332e-08 Force max component initial, final = 0.181312 2.83794e-08 Final line search alpha, max atom move = 1 2.83794e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25977 | 0.25977 | 0.25977 | 0.0 | 82.36 Neigh | 0.010497 | 0.010497 | 0.010497 | 0.0 | 3.33 Comm | 0.011101 | 0.011101 | 0.011101 | 0.0 | 3.52 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.15 Other | | 0.03349 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1813535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813535 -389.36873 -389.36873 69.980888 56.228974 -16.149191 169.86288 -389.36873 0 1813600 -389.3689 -389.3689 -1.8314507 -4.7374558 1.6488238 -2.40572 -389.3689 0 1813700 -389.36891 -389.36891 -0.37519688 -0.48541049 -0.40112033 -0.23905983 -389.36891 0 1813800 -389.36891 -389.36891 -0.06224474 -0.12789101 -0.0057849547 -0.05305826 -389.36891 0 1813900 -389.36891 -389.36891 0.087289145 0.22587081 0.10229379 -0.066297165 -389.36891 0 1814000 -389.36891 -389.36891 -9.0012711e-05 0.0038679857 0.0010736915 -0.0052117154 -389.36891 0 1814100 -389.36891 -389.36891 6.4675979e-05 0.0012831649 0.00031556353 -0.0014047005 -389.36891 0 1814200 -389.36891 -389.36891 1.2928353e-05 1.4993163e-05 2.5005038e-05 -1.2131431e-06 -389.36891 0 1814300 -389.36891 -389.36891 -4.686092e-08 -6.6931023e-07 2.0437108e-07 3.2435639e-07 -389.36891 0 1814400 -389.36891 -389.36891 2.2571852e-09 1.7354946e-08 -1.2891543e-08 2.3081526e-09 -389.36891 0 1814431 -389.36891 -389.36891 1.9211859e-09 1.6710081e-09 2.6323943e-09 1.4601551e-09 -389.36891 0 Loop time of 0.54881 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368725058 -389.368906051 -389.368906051 Force two-norm initial, final = 0.21487 5.35988e-12 Force max component initial, final = 0.201508 3.12355e-12 Final line search alpha, max atom move = 1 3.12355e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45902 | 0.45902 | 0.45902 | 0.0 | 83.64 Neigh | 0.010026 | 0.010026 | 0.010026 | 0.0 | 1.83 Comm | 0.018755 | 0.018755 | 0.018755 | 0.0 | 3.42 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.03 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.14 Other | | 0.06007 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814431 -389.35371 -389.35371 36.622882 -44.572396 0.22835741 154.21269 -389.35371 0 1814500 -389.35385 -389.35385 -1.1789426 -1.4275921 -1.186236 -0.92299961 -389.35385 0 1814600 -389.35385 -389.35385 -1.5338906 -2.3157734 -1.2382778 -1.0476207 -389.35385 0 1814700 -389.35385 -389.35385 -1.131708 -1.5926903 -0.72444 -1.0779937 -389.35385 0 1814800 -389.35385 -389.35385 0.16254721 0.10502857 0.21083222 0.17178084 -389.35385 0 1814900 -389.35385 -389.35385 0.00054433348 0.001267847 0.0011201509 -0.00075499743 -389.35385 0 1815000 -389.35385 -389.35385 9.0391909e-05 0.00016546694 9.755853e-05 8.1502616e-06 -389.35385 0 1815100 -389.35385 -389.35385 2.31823e-07 1.2066499e-07 -3.3810067e-07 9.129047e-07 -389.35385 0 1815200 -389.35385 -389.35385 -6.9883245e-09 3.237297e-09 -1.2265071e-08 -1.19372e-08 -389.35385 0 1815298 -389.35385 -389.35385 -1.5792542e-08 -2.0298567e-08 -7.9349624e-09 -1.9144095e-08 -389.35385 0 Loop time of 0.608647 on 1 procs for 867 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353710766 -389.353850349 -389.353850349 Force two-norm initial, final = 0.191332 3.47667e-11 Force max component initial, final = 0.18296 2.40861e-11 Final line search alpha, max atom move = 1 2.40861e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51419 | 0.51419 | 0.51419 | 0.0 | 84.48 Neigh | 0.011739 | 0.011739 | 0.011739 | 0.0 | 1.93 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 3.22 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.13 Other | | 0.06218 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1815298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815298 -389.34255 -389.34255 43.999593 -55.854531 20.178844 167.67447 -389.34255 0 1815300 -389.34257 -389.34257 -5.8150865 -2.8358864 -4.0198104 -10.589563 -389.34257 0 1815400 -389.34272 -389.34272 1.0403313 0.90477054 1.5348633 0.68136021 -389.34272 0 1815500 -389.34272 -389.34272 -0.019106612 -0.0278875 0.037126377 -0.066558713 -389.34272 0 1815600 -389.34272 -389.34272 -0.02260285 -0.020072431 -0.034682987 -0.013053131 -389.34272 0 1815634 -389.34272 -389.34272 -0.0026928939 -0.0054133814 -0.00019263392 -0.0024726662 -389.34272 0 Loop time of 0.463167 on 1 procs for 336 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342546122 -389.342715761 -389.342715761 Force two-norm initial, final = 0.211956 8.02626e-06 Force max component initial, final = 0.198944 6.42415e-06 Final line search alpha, max atom move = 1 6.42415e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3375 | 0.3375 | 0.3375 | 0.0 | 72.87 Neigh | 0.053625 | 0.053625 | 0.053625 | 0.0 | 11.58 Comm | 0.0078959 | 0.0078959 | 0.0078959 | 0.0 | 1.70 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.06 Other | | 0.0638 | | | 13.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815634 -389.33869 -389.33869 77.893817 -10.816588 36.495095 208.00294 -389.33869 0 1815700 -389.33895 -389.33895 -1.617697 8.8144229 -3.1952882 -10.472226 -389.33895 0 1815800 -389.33896 -389.33896 -0.8525359 -0.018094729 -1.2851654 -1.2543475 -389.33896 0 1815900 -389.33896 -389.33896 -0.37063441 0.27864808 -0.67103752 -0.71951378 -389.33896 0 1816000 -389.33896 -389.33896 -0.03928901 -0.035599608 -0.044126879 -0.038140543 -389.33896 0 1816087 -389.33896 -389.33896 7.2032127e-05 -0.00063104175 0.0019196319 -0.0010724938 -389.33896 0 Loop time of 0.472224 on 1 procs for 453 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 = -389.338693172 -389.338957767 -389.338957767 Force two-norm initial, final = 0.252077 2.73273e-06 Force max component initial, final = 0.246813 2.27826e-06 Final line search alpha, max atom move = 1 2.27826e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 81.40 Neigh | 0.026022 | 0.026022 | 0.026022 | 0.0 | 5.51 Comm | 0.010979 | 0.010979 | 0.010979 | 0.0 | 2.32 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.10 Other | | 0.05025 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 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 : 1816087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816087 -389.34333 -389.34333 108.88823 38.805211 49.421756 238.43771 -389.34333 0 1816100 -389.34354 -389.34354 2.1593283 17.650994 14.471299 -25.644308 -389.34354 0 1816200 -389.34368 -389.34368 -1.8437178 -0.96363176 -0.62820901 -3.9393126 -389.34368 0 1816300 -389.34369 -389.34369 -0.92694457 -0.60658437 -0.47702264 -1.6972267 -389.34369 0 1816400 -389.34369 -389.34369 -0.58210386 -0.38542568 -0.29828937 -1.0625965 -389.34369 0 1816500 -389.34369 -389.34369 0.73233879 0.97011988 0.5871392 0.63975729 -389.34369 0 1816600 -389.34369 -389.34369 0.11936844 0.080820363 0.17549476 0.10179019 -389.34369 0 1816700 -389.34369 -389.34369 0.00080910487 0.0007979276 0.00091966839 0.00070971863 -389.34369 0 1816800 -389.34369 -389.34369 -8.2550497e-08 -2.8656692e-06 3.4556285e-06 -8.3761086e-07 -389.34369 0 1816829 -389.34369 -389.34369 1.0056986e-07 4.6513422e-08 3.0494641e-07 -4.9750248e-08 -389.34369 0 Loop time of 0.539553 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343329643 -389.343689363 -389.343689363 Force two-norm initial, final = 0.293928 4.34061e-08 Force max component initial, final = 0.282965 8.54096e-09 Final line search alpha, max atom move = 1 8.54096e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44484 | 0.44484 | 0.44484 | 0.0 | 82.45 Neigh | 0.01647 | 0.01647 | 0.01647 | 0.0 | 3.05 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 3.38 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.14 Other | | 0.05906 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816829 -389.355 -389.355 154.65636 128.82976 52.757032 282.38228 -389.355 0 1816900 -389.35553 -389.35553 -1.7819482 2.5288918 -5.8676967 -2.0070398 -389.35553 0 1817000 -389.35554 -389.35554 1.3013684 0.96654522 1.7108354 1.2267247 -389.35554 0 1817100 -389.35554 -389.35554 -0.092657262 0.078913835 0.081430958 -0.43831658 -389.35554 0 1817200 -389.35554 -389.35554 0.30919522 0.37118642 0.24280479 0.31359446 -389.35554 0 1817300 -389.35554 -389.35554 0.012720402 -0.0022981513 0.034221953 0.0062374034 -389.35554 0 1817400 -389.35554 -389.35554 9.9660387e-06 -6.3186713e-05 8.5887716e-06 8.4496057e-05 -389.35554 0 1817500 -389.35554 -389.35554 9.1245059e-08 6.320226e-07 1.3164179e-07 -4.8992922e-07 -389.35554 0 1817600 -389.35554 -389.35554 2.7435182e-07 4.108655e-07 3.7314466e-07 3.9045286e-08 -389.35554 0 1817667 -389.35554 -389.35554 -2.5969654e-09 -9.9244132e-10 -2.3854324e-09 -4.4130225e-09 -389.35554 0 Loop time of 0.582587 on 1 procs for 838 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355004107 -389.355539866 -389.355539866 Force two-norm initial, final = 0.375164 8.49966e-12 Force max component initial, final = 0.335179 5.23771e-12 Final line search alpha, max atom move = 1 5.23771e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48088 | 0.48088 | 0.48088 | 0.0 | 82.54 Neigh | 0.017873 | 0.017873 | 0.017873 | 0.0 | 3.07 Comm | 0.01973 | 0.01973 | 0.01973 | 0.0 | 3.39 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.14 Other | | 0.06316 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817667 -389.3714 -389.3714 163.74953 173.92775 46.393885 270.92695 -389.3714 0 1817700 -389.37187 -389.37187 -2.1942241 -2.9156722 0.66011829 -4.3271183 -389.37187 0 1817800 -389.37195 -389.37195 4.8063252 5.6197064 5.6471715 3.1520978 -389.37195 0 1817900 -389.37195 -389.37195 0.72617483 0.78222479 1.0635023 0.33279743 -389.37195 0 1818000 -389.37195 -389.37195 2.2558277 1.3430384 2.3525622 3.0718825 -389.37195 0 1818100 -389.37195 -389.37195 -0.17101153 -0.076589349 -0.23098722 -0.20545803 -389.37195 0 1818200 -389.37195 -389.37195 0.0015733856 -0.0031654288 0.014639796 -0.0067542103 -389.37195 0 1818300 -389.37195 -389.37195 -0.00029255037 -0.00049513561 -0.00043303955 5.0524041e-05 -389.37195 0 1818330 -389.37195 -389.37195 0.0026182315 0.0042113597 -0.0016220263 0.005265361 -389.37195 0 Loop time of 0.551178 on 1 procs for 663 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371395447 -389.371953733 -389.371953733 Force two-norm initial, final = 0.387677 8.38027e-06 Force max component initial, final = 0.321668 6.25118e-06 Final line search alpha, max atom move = 1 6.25118e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42315 | 0.42315 | 0.42315 | 0.0 | 76.77 Neigh | 0.046887 | 0.046887 | 0.046887 | 0.0 | 8.51 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 2.86 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.11 Other | | 0.06462 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 52 Dangerous builds = 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 : 1818330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818330 -389.38848 -389.38848 113.30451 118.58916 34.95765 186.36673 -389.38848 0 1818400 -389.38873 -389.38873 8.7205582 17.467971 8.8514748 -0.1577707 -389.38873 0 1818500 -389.38875 -389.38875 2.3096199 0.29167731 4.7255715 1.9116108 -389.38875 0 1818600 -389.38875 -389.38875 2.6282807 -0.22401378 4.8562353 3.2526206 -389.38875 0 1818700 -389.38876 -389.38876 0.89713222 2.8406928 4.4613318 -4.610628 -389.38876 0 1818800 -389.38876 -389.38876 0.37499384 -0.066872177 0.57646036 0.61539333 -389.38876 0 1818900 -389.38876 -389.38876 0.36404032 0.41138898 0.7052421 -0.024510118 -389.38876 0 1819000 -389.38876 -389.38876 0.49270638 0.74026158 -0.12654961 0.86440718 -389.38876 0 1819100 -389.38876 -389.38876 -0.00032300108 -0.00028720673 -0.0024816471 0.0017998506 -389.38876 0 1819200 -389.38876 -389.38876 5.0713603e-05 -0.0006669628 0.00011870715 0.00070039645 -389.38876 0 1819300 -389.38876 -389.38876 3.5865137e-06 1.9995344e-06 -1.5069725e-05 2.3829731e-05 -389.38876 0 1819330 -389.38876 -389.38876 2.6774672e-06 2.4669895e-06 2.8057616e-06 2.7596506e-06 -389.38876 0 Loop time of 0.829762 on 1 procs for 1000 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388480894 -389.388762852 -389.388762852 Force two-norm initial, final = 0.266697 5.95431e-09 Force max component initial, final = 0.221335 3.33321e-09 Final line search alpha, max atom move = 1 3.33321e-09 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66313 | 0.66313 | 0.66313 | 0.0 | 79.92 Neigh | 0.052423 | 0.052423 | 0.052423 | 0.0 | 6.32 Comm | 0.03258 | 0.03258 | 0.03258 | 0.0 | 3.93 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.13 Other | | 0.08037 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1819330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819330 -389.40003 -389.40003 38.437576 30.457829 22.901409 61.953489 -389.40003 0 1819400 -389.40005 -389.40005 0.28423061 0.35059636 0.27854193 0.22355353 -389.40005 0 1819500 -389.40005 -389.40005 0.007042941 0.010362109 0.0088841303 0.0018825837 -389.40005 0 1819600 -389.40005 -389.40005 -0.00013850613 0.0058292493 0.0050514894 -0.011296257 -389.40005 0 1819700 -389.40005 -389.40005 0.0012013083 0.0014319801 0.002020806 0.00015113863 -389.40005 0 1819800 -389.40005 -389.40005 -1.0740655e-09 4.8602783e-07 1.7419503e-07 -6.6344506e-07 -389.40005 0 1819900 -389.40005 -389.40005 -3.541748e-09 -2.5075906e-09 1.7474944e-09 -9.8651479e-09 -389.40005 0 1820000 -389.40005 -389.40005 -7.1137046e-09 1.7961987e-09 -6.2622045e-10 -2.2511092e-08 -389.40005 0 1820020 -389.40005 -389.40005 -1.0096089e-08 -1.1538475e-08 -4.1752158e-09 -1.4574576e-08 -389.40005 0 Loop time of 0.496864 on 1 procs for 690 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400025801 -389.400054193 -389.400054193 Force two-norm initial, final = 0.0867178 2.84302e-11 Force max component initial, final = 0.0735927 1.73125e-11 Final line search alpha, max atom move = 1 1.73125e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41138 | 0.41138 | 0.41138 | 0.0 | 82.80 Neigh | 0.011018 | 0.011018 | 0.011018 | 0.0 | 2.22 Comm | 0.017509 | 0.017509 | 0.017509 | 0.0 | 3.52 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.15 Other | | 0.05609 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1820020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820020 -389.40012 -389.40012 -25.220939 -56.623407 19.115402 -38.154814 -389.40012 0 1820100 -389.40014 -389.40014 2.6072194 -0.1919897 5.7058533 2.3077945 -389.40014 0 1820200 -389.40014 -389.40014 0.49137341 0.47932256 1.1817618 -0.18696412 -389.40014 0 1820300 -389.40014 -389.40014 0.27902459 0.095450039 0.64060528 0.10101844 -389.40014 0 1820400 -389.40014 -389.40014 -0.041320014 0.034360197 -0.024858521 -0.13346172 -389.40014 0 1820500 -389.40014 -389.40014 6.5517878e-05 -0.0010255236 0.0021022771 -0.00088019986 -389.40014 0 1820600 -389.40014 -389.40014 4.1232549e-08 -3.8714646e-06 5.1782829e-06 -1.1831207e-06 -389.40014 0 1820700 -389.40014 -389.40014 -1.3131249e-09 -4.4621269e-09 7.3332861e-09 -6.8105339e-09 -389.40014 0 1820800 -389.40014 -389.40014 -1.5229819e-09 9.6103441e-10 -4.400203e-09 -1.1297773e-09 -389.40014 0 1820845 -389.40014 -389.40014 -3.255172e-09 -7.939248e-09 2.6889389e-09 -4.515207e-09 -389.40014 0 Loop time of 0.767486 on 1 procs for 825 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400122744 -389.400143016 -389.400143016 Force two-norm initial, final = 0.0846893 1.1366e-11 Force max component initial, final = 0.0672658 9.43155e-12 Final line search alpha, max atom move = 1 9.43155e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65436 | 0.65436 | 0.65436 | 0.0 | 85.26 Neigh | 0.0034873 | 0.0034873 | 0.0034873 | 0.0 | 0.45 Comm | 0.018519 | 0.018519 | 0.018519 | 0.0 | 2.41 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.10 Other | | 0.09015 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820845 -389.38449 -389.38449 -63.708333 -99.766976 18.13869 -109.49671 -389.38449 0 1820900 -389.38457 -389.38457 -8.0582216 -4.3793951 -12.21034 -7.58493 -389.38457 0 1821000 -389.38458 -389.38458 -2.5455366 -2.5722109 -1.5120495 -3.5523493 -389.38458 0 1821100 -389.38458 -389.38458 -2.5920231 -2.380593 -2.929623 -2.4658532 -389.38458 0 1821200 -389.38459 -389.38459 -0.084611861 -0.6935835 -0.61263096 1.0523789 -389.38459 0 1821300 -389.38459 -389.38459 -0.10976704 -0.043171604 -0.15101675 -0.13511276 -389.38459 0 1821400 -389.38459 -389.38459 0.00016819004 0.00041236387 -4.7336959e-05 0.0001395432 -389.38459 0 1821500 -389.38459 -389.38459 -7.3404901e-07 1.2856985e-06 -2.9350199e-06 -5.528256e-07 -389.38459 0 1821567 -389.38459 -389.38459 6.9883562e-08 -4.0763415e-07 8.7107967e-08 5.3017687e-07 -389.38459 0 Loop time of 0.760787 on 1 procs for 722 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384494159 -389.384588851 -389.384588851 Force two-norm initial, final = 0.177771 8.34619e-10 Force max component initial, final = 0.130071 6.29813e-10 Final line search alpha, max atom move = 1 6.29813e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64493 | 0.64493 | 0.64493 | 0.0 | 84.77 Neigh | 0.002151 | 0.002151 | 0.002151 | 0.0 | 0.28 Comm | 0.018082 | 0.018082 | 0.018082 | 0.0 | 2.38 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.11 Other | | 0.09468 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821567 -389.34965 -389.34965 -56.038688 -106.43887 5.1299941 -66.807191 -389.34965 0 1821600 -389.34976 -389.34976 -0.70322998 4.9104924 -5.5529232 -1.467259 -389.34976 0 1821700 -389.34976 -389.34976 -0.45369618 -0.22898313 -0.47200308 -0.66010231 -389.34976 0 1821800 -389.34976 -389.34976 -0.014778878 -0.027976353 -0.0073498419 -0.0090104384 -389.34976 0 1821900 -389.34976 -389.34976 -0.003644555 -0.0025503894 -0.0032952096 -0.005088066 -389.34976 0 1822000 -389.34976 -389.34976 4.7266951e-06 0.00012153918 0.00012066912 -0.00022802822 -389.34976 0 1822100 -389.34976 -389.34976 -2.1535988e-08 -5.1539743e-08 -6.0008413e-08 4.6940191e-08 -389.34976 0 1822185 -389.34976 -389.34976 3.9876944e-10 2.791018e-09 -2.7106068e-09 1.1158972e-09 -389.34976 0 Loop time of 0.502022 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349648184 -389.349762504 -389.349762504 Force two-norm initial, final = 0.154226 7.82997e-12 Force max component initial, final = 0.126424 3.31517e-12 Final line search alpha, max atom move = 1 3.31517e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42389 | 0.42389 | 0.42389 | 0.0 | 84.44 Neigh | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.38 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 3.34 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.14 Other | | 0.05863 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822185 -389.28956 -389.28956 -9.8975384 -111.0232 -0.74211386 82.072696 -389.28956 0 1822200 -389.29035 -389.29035 8.3565762 8.478409 8.1693053 8.4220143 -389.29035 0 1822300 -389.29038 -389.29038 0.039593093 0.049024224 -0.017114796 0.086869852 -389.29038 0 1822400 -389.29038 -389.29038 0.0017131535 0.048504168 -0.12210998 0.078745269 -389.29038 0 1822500 -389.29038 -389.29038 -0.00031621737 -0.00041208264 -0.00030816984 -0.00022839964 -389.29038 0 1822600 -389.29038 -389.29038 -6.2633716e-08 -8.7601426e-08 -4.8371427e-08 -5.1928294e-08 -389.29038 0 1822700 -389.29038 -389.29038 3.7895389e-09 5.3945219e-09 -1.3306471e-09 7.3047419e-09 -389.29038 0 1822745 -389.29038 -389.29038 -3.028532e-09 -2.3092488e-09 -2.5144975e-09 -4.2618497e-09 -389.29038 0 Loop time of 0.471379 on 1 procs for 560 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289557448 -389.29037604 -389.29037604 Force two-norm initial, final = 0.197152 8.83061e-12 Force max component initial, final = 0.131859 5.06106e-12 Final line search alpha, max atom move = 1 5.06106e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39441 | 0.39441 | 0.39441 | 0.0 | 83.67 Neigh | 0.005326 | 0.005326 | 0.005326 | 0.0 | 1.13 Comm | 0.015733 | 0.015733 | 0.015733 | 0.0 | 3.34 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.14 Other | | 0.05513 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14659 ave 14659 max 14659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14659 Ave neighs/atom = 126.371 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822745 -389.20398 -389.20398 94.89206 -32.339181 15.611818 301.40354 -389.20398 0 1822800 -389.20649 -389.20649 -3.7961253 5.0235102 -3.798095 -12.613791 -389.20649 0 1822900 -389.20653 -389.20653 -0.11999812 -0.25895016 -0.17904421 0.078000003 -389.20653 0 1823000 -389.20653 -389.20653 -0.26369523 0.38363773 -0.42831874 -0.74640468 -389.20653 0 1823100 -389.20653 -389.20653 0.15424509 0.14574064 0.19440963 0.122585 -389.20653 0 1823200 -389.20653 -389.20653 -0.018645056 -0.013130731 -0.016845122 -0.025959315 -389.20653 0 1823300 -389.20653 -389.20653 -0.013666326 -0.010330339 -0.0086130562 -0.022055583 -389.20653 0 1823400 -389.20653 -389.20653 -0.0076290656 -0.0028962602 -0.0045251189 -0.015465818 -389.20653 0 1823500 -389.20653 -389.20653 -6.6575491e-07 3.6053516e-07 6.3185718e-07 -2.9896571e-06 -389.20653 0 1823600 -389.20653 -389.20653 -2.8737324e-08 -9.7292e-09 -5.8367258e-08 -1.8115514e-08 -389.20653 0 1823687 -389.20653 -389.20653 -5.2228436e-10 -2.9117072e-10 -1.7675687e-09 4.9188635e-10 -389.20653 0 Loop time of 1.06524 on 1 procs for 942 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.203981031 -389.206533143 -389.206533143 Force two-norm initial, final = 0.405745 4.10701e-12 Force max component initial, final = 0.357969 2.09944e-12 Final line search alpha, max atom move = 1 2.09944e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89119 | 0.89119 | 0.89119 | 0.0 | 83.66 Neigh | 0.028148 | 0.028148 | 0.028148 | 0.0 | 2.64 Comm | 0.024759 | 0.024759 | 0.024759 | 0.0 | 2.32 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.09 Other | | 0.1199 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823687 -389.09996 -389.09996 227.11061 116.46028 52.88321 511.98834 -389.09996 0 1823700 -389.10458 -389.10458 -122.57817 -227.71139 66.704614 -206.72773 -389.10458 0 1823800 -389.10502 -389.10502 -3.1454028 -6.1385887 -3.6559698 0.35835014 -389.10502 0 1823900 -389.10503 -389.10503 -2.7856751 -2.0247307 -1.2438268 -5.0884679 -389.10503 0 1824000 -389.10503 -389.10503 -4.2171267 -5.9051366 -3.7012173 -3.0450262 -389.10503 0 1824100 -389.10504 -389.10504 -0.98909131 0.43545372 -2.3116307 -1.091097 -389.10504 0 1824200 -389.10504 -389.10504 -0.27177966 -0.19148949 -0.33002571 -0.29382379 -389.10504 0 1824300 -389.10504 -389.10504 -0.17945404 0.015040427 -0.030836955 -0.52256559 -389.10504 0 1824400 -389.10504 -389.10504 -0.028612696 -0.11360277 -0.0062097788 0.033974459 -389.10504 0 1824462 -389.10504 -389.10504 -0.001906523 -0.0015918392 0.00014569892 -0.0042734286 -389.10504 0 Loop time of 0.706607 on 1 procs for 775 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099955521 -389.105037227 -389.105037227 Force two-norm initial, final = 0.677736 1.2532e-05 Force max component initial, final = 0.608175 5.07593e-06 Final line search alpha, max atom move = 1 5.07593e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56741 | 0.56741 | 0.56741 | 0.0 | 80.30 Neigh | 0.022265 | 0.022265 | 0.022265 | 0.0 | 3.15 Comm | 0.036216 | 0.036216 | 0.036216 | 0.0 | 5.13 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.12 Other | | 0.07971 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824462 -388.98723 -388.98723 345.91754 256.82817 94.259499 686.66496 -388.98723 0 1824500 -388.99475 -388.99475 8.1410337 -9.0323199 21.616904 11.838517 -388.99475 0 1824600 -388.99501 -388.99501 4.446597 0.9050277 7.8689109 4.5658523 -388.99501 0 1824700 -388.99502 -388.99502 1.8023842 0.88659664 2.997689 1.5228669 -388.99502 0 1824800 -388.99502 -388.99502 -0.0013207891 0.0023728886 -0.011712892 0.005377636 -388.99502 0 1824900 -388.99502 -388.99502 -1.59601e-05 0.00015221904 -0.00022943199 2.9332652e-05 -388.99502 0 1825000 -388.99502 -388.99502 -3.5222509e-08 -2.2168475e-08 -5.2740732e-08 -3.075832e-08 -388.99502 0 1825060 -388.99502 -388.99502 -2.5627396e-09 -2.463874e-09 -3.0569391e-09 -2.1674056e-09 -388.99502 0 Loop time of 0.481539 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987229739 -388.995016386 -388.995016386 Force two-norm initial, final = 0.931446 6.13479e-12 Force max component initial, final = 0.815969 3.63431e-12 Final line search alpha, max atom move = 1 3.63431e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38711 | 0.38711 | 0.38711 | 0.0 | 80.39 Neigh | 0.024002 | 0.024002 | 0.024002 | 0.0 | 4.98 Comm | 0.016893 | 0.016893 | 0.016893 | 0.0 | 3.51 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.03 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.13 Other | | 0.05276 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14650 ave 14650 max 14650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14650 Ave neighs/atom = 126.293 Neighbor list builds = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825060 -388.87496 -388.87496 408.34036 313.39282 126.584 785.04425 -388.87496 0 1825100 -388.88421 -388.88421 -18.52649 -31.479506 -5.3956604 -18.704305 -388.88421 0 1825200 -388.88457 -388.88457 -0.13016512 -0.11805247 -0.11799051 -0.15445237 -388.88457 0 1825300 -388.88457 -388.88457 0.52464762 0.60880616 0.56799123 0.39714546 -388.88457 0 1825400 -388.88457 -388.88457 0.20976237 0.19600645 0.23600357 0.19727709 -388.88457 0 1825500 -388.88457 -388.88457 0.048179369 0.13616214 -0.31918813 0.3275641 -388.88457 0 1825600 -388.88457 -388.88457 -0.00027404631 0.00068320957 -0.0053561642 0.0038508156 -388.88457 0 1825700 -388.88457 -388.88457 -3.9266089e-05 -3.3296965e-05 -0.00010201305 1.751175e-05 -388.88457 0 1825800 -388.88457 -388.88457 -1.866925e-08 -4.7923814e-08 -8.7227055e-08 7.9143119e-08 -388.88457 0 1825873 -388.88457 -388.88457 -8.7984224e-09 -9.0025755e-09 -8.5299815e-09 -8.8627103e-09 -388.88457 0 Loop time of 0.629346 on 1 procs for 813 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.874964069 -388.884569618 -388.884569618 Force two-norm initial, final = 1.06973 2.11292e-11 Force max component initial, final = 0.933404 1.07116e-11 Final line search alpha, max atom move = 1 1.07116e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51598 | 0.51598 | 0.51598 | 0.0 | 81.99 Neigh | 0.026736 | 0.026736 | 0.026736 | 0.0 | 4.25 Comm | 0.020944 | 0.020944 | 0.020944 | 0.0 | 3.33 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.13 Other | | 0.06468 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825873 -388.76864 -388.76864 424.95799 326.95948 137.53319 810.38128 -388.76864 0 1825900 -388.77845 -388.77845 13.120098 30.661936 8.2734343 0.42492357 -388.77845 0 1826000 -388.77933 -388.77933 -26.546818 -61.815755 -26.888339 9.0636385 -388.77933 0 1826100 -388.77934 -388.77934 -4.242997 -9.1944527 -4.788438 1.2538998 -388.77934 0 1826200 -388.77934 -388.77934 -0.70790615 -1.1590046 -0.27365846 -0.69105544 -388.77934 0 1826300 -388.77934 -388.77934 0.0015246095 0.033481706 -0.17067258 0.1417647 -388.77934 0 1826400 -388.77934 -388.77934 0.0020276536 0.019869015 0.02082896 -0.034615015 -388.77934 0 1826441 -388.77934 -388.77934 0.00080457891 -0.017910394 -0.011160291 0.031484422 -388.77934 0 Loop time of 0.522138 on 1 procs for 568 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 = -388.768635143 -388.779342617 -388.779342617 Force two-norm initial, final = 1.10434 4.82391e-05 Force max component initial, final = 0.964184 3.74613e-05 Final line search alpha, max atom move = 1 3.74613e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37866 | 0.37866 | 0.37866 | 0.0 | 72.52 Neigh | 0.070046 | 0.070046 | 0.070046 | 0.0 | 13.42 Comm | 0.015593 | 0.015593 | 0.015593 | 0.0 | 2.99 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.11 Other | | 0.05712 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14608 ave 14608 max 14608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14608 Ave neighs/atom = 125.931 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826441 -388.67402 -388.67402 431.81972 334.4875 159.26622 801.70545 -388.67402 0 1826500 -388.68551 -388.68551 -28.185107 -32.500895 -24.182806 -27.87162 -388.68551 0 1826600 -388.68575 -388.68575 1.0728706 1.2979953 0.3331713 1.5874452 -388.68575 0 1826700 -388.68575 -388.68575 0.4680563 0.75875975 0.30038445 0.34502469 -388.68575 0 1826800 -388.68575 -388.68575 2.7425618 3.4565913 3.3865522 1.3845418 -388.68575 0 1826900 -388.68575 -388.68575 0.33177791 0.46612988 0.58147088 -0.052267042 -388.68575 0 1827000 -388.68575 -388.68575 -0.0022629174 -0.0031941875 -0.0021342422 -0.0014603225 -388.68575 0 1827100 -388.68575 -388.68575 -0.0031604466 -0.0066311829 -0.0040208348 0.0011706779 -388.68575 0 1827200 -388.68575 -388.68575 -0.00017567082 -0.0001806099 -0.00017549609 -0.00017090648 -388.68575 0 1827300 -388.68575 -388.68575 6.4479792e-09 -5.6260294e-08 4.1268299e-08 3.4335932e-08 -388.68575 0 1827352 -388.68575 -388.68575 -2.5515629e-09 -3.5251772e-09 -9.5882125e-10 -3.1706903e-09 -388.68575 0 Loop time of 0.849311 on 1 procs for 911 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.67401545 -388.685751975 -388.685751975 Force two-norm initial, final = 1.09865 6.32679e-12 Force max component initial, final = 0.954604 4.2016e-12 Final line search alpha, max atom move = 1 4.2016e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67904 | 0.67904 | 0.67904 | 0.0 | 79.95 Neigh | 0.050614 | 0.050614 | 0.050614 | 0.0 | 5.96 Comm | 0.023086 | 0.023086 | 0.023086 | 0.0 | 2.72 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.11 Other | | 0.09548 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827352 -388.59871 -388.59871 438.6371 370.99758 177.0267 767.88702 -388.59871 0 1827400 -388.61195 -388.61195 -16.984309 -15.662106 -19.163676 -16.127144 -388.61195 0 1827500 -388.61305 -388.61305 17.515113 14.352445 23.250715 14.942179 -388.61305 0 1827600 -388.61309 -388.61309 -0.78540494 -0.86297858 0.56213342 -2.0553697 -388.61309 0 1827700 -388.61309 -388.61309 -0.0042489699 -0.0044464824 -0.0032439835 -0.005056444 -388.61309 0 1827800 -388.61309 -388.61309 -0.00016211074 -0.00018792573 -0.00017594067 -0.00012246581 -388.61309 0 1827896 -388.61309 -388.61309 -9.753952e-06 -7.8042849e-07 -5.2913599e-06 -2.3190068e-05 -388.61309 0 Loop time of 0.430817 on 1 procs for 544 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.598713773 -388.613091868 -388.613091868 Force two-norm initial, final = 1.07865 3.08933e-08 Force max component initial, final = 0.91518 2.76339e-08 Final line search alpha, max atom move = 1 2.76339e-08 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32858 | 0.32858 | 0.32858 | 0.0 | 76.27 Neigh | 0.041554 | 0.041554 | 0.041554 | 0.0 | 9.65 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 3.67 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.13 Other | | 0.04418 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14564 Ave neighs/atom = 125.552 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827896 -388.55652 -388.55652 422.61708 415.39268 176.58095 675.87762 -388.55652 0 1827900 -388.56208 -388.56208 -181.56197 -545.42138 -713.79853 714.534 -388.56208 0 1828000 -388.57727 -388.57727 8.8180578 -67.184336 58.978229 34.660281 -388.57727 0 1828100 -388.57764 -388.57764 -6.1642614 -6.279978 2.3300541 -14.54286 -388.57764 0 1828200 -388.5777 -388.5777 -3.8320049 -2.5950809 -4.2434814 -4.6574523 -388.5777 0 1828300 -388.57775 -388.57775 1.0977908 3.4946917 3.0707938 -3.2721131 -388.57775 0 1828400 -388.57776 -388.57776 0.20388941 -1.0351974 -0.34935325 1.9962189 -388.57776 0 1828500 -388.57776 -388.57776 1.2087753 1.5629737 1.400423 0.66292937 -388.57776 0 1828600 -388.57776 -388.57776 0.44862619 0.50498749 0.50506263 0.33582845 -388.57776 0 1828700 -388.57776 -388.57776 0.00058002394 -0.01519377 -0.0040598506 0.020993693 -388.57776 0 1828739 -388.57776 -388.57776 0.00083952996 0.00058723564 0.00080495625 0.001126398 -388.57776 0 Loop time of 0.90845 on 1 procs for 843 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 = -388.556524725 -388.577761246 -388.577761246 Force two-norm initial, final = 0.999468 3.11013e-06 Force max component initial, final = 0.806542 1.34361e-06 Final line search alpha, max atom move = 1 1.34361e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62194 | 0.62194 | 0.62194 | 0.0 | 68.46 Neigh | 0.15313 | 0.15313 | 0.15313 | 0.0 | 16.86 Comm | 0.026768 | 0.026768 | 0.026768 | 0.0 | 2.95 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.10 Other | | 0.1055 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14488 ave 14488 max 14488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14488 Ave neighs/atom = 124.897 Neighbor list builds = 274 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828739 -388.56643 -388.56643 424.06715 479.12306 138.72785 654.35055 -388.56643 0 1828800 -388.58055 -388.58055 21.311886 41.844033 18.27713 3.8144945 -388.58055 0 1828900 -388.58193 -388.58193 4.3851211 4.5053517 3.1579171 5.4920945 -388.58193 0 1829000 -388.58196 -388.58196 0.049752359 0.25096351 0.60287891 -0.70458534 -388.58196 0 1829100 -388.58197 -388.58197 0.11371656 0.15569054 0.097076052 0.088383098 -388.58197 0 1829200 -388.58197 -388.58197 0.0064652088 -0.00037482583 0.020531337 -0.00076088512 -388.58197 0 1829300 -388.58197 -388.58197 -0.00034046285 -0.00039987305 -0.00086429973 0.00024278423 -388.58197 0 1829337 -388.58197 -388.58197 -1.7088e-05 -2.2224199e-05 -1.9600695e-05 -9.439106e-06 -388.58197 0 Loop time of 0.477993 on 1 procs for 598 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.566428004 -388.581966577 -388.581966577 Force two-norm initial, final = 1.00357 6.30244e-08 Force max component initial, final = 0.782552 2.66154e-08 Final line search alpha, max atom move = 1 2.66154e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35835 | 0.35835 | 0.35835 | 0.0 | 74.97 Neigh | 0.053881 | 0.053881 | 0.053881 | 0.0 | 11.27 Comm | 0.017891 | 0.017891 | 0.017891 | 0.0 | 3.74 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.13 Other | | 0.04715 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829337 -388.59598 -388.59598 348.83448 405.2245 104.72432 536.55464 -388.59598 0 1829400 -388.60183 -388.60183 -47.259263 -36.735538 -98.421131 -6.6211191 -388.60183 0 1829500 -388.60221 -388.60221 1.0049455 0.63505238 7.7756613 -5.3958771 -388.60221 0 1829600 -388.60226 -388.60226 -0.50795224 -1.0474034 0.62360341 -1.1000567 -388.60226 0 1829700 -388.60226 -388.60226 0.016966317 0.090286155 0.099577124 -0.13896433 -388.60226 0 1829800 -388.60226 -388.60226 0.054568942 0.073033446 -0.0068540176 0.097527399 -388.60226 0 1829900 -388.60226 -388.60226 0.000626134 0.00058335754 0.0007879109 0.00050713356 -388.60226 0 1830000 -388.60226 -388.60226 1.3875135e-06 2.3356155e-05 -2.5091362e-06 -1.6684478e-05 -388.60226 0 1830100 -388.60226 -388.60226 6.4999849e-08 6.3624241e-08 7.2655781e-08 5.8719524e-08 -388.60226 0 1830159 -388.60226 -388.60226 9.2469342e-09 2.2785959e-09 2.6792751e-08 -1.3305441e-09 -388.60226 0 Loop time of 0.710055 on 1 procs for 822 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.595975792 -388.602256991 -388.602256991 Force two-norm initial, final = 0.82726 4.57245e-11 Force max component initial, final = 0.642783 3.21365e-11 Final line search alpha, max atom move = 1 3.21365e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5544 | 0.5544 | 0.5544 | 0.0 | 78.08 Neigh | 0.062484 | 0.062484 | 0.062484 | 0.0 | 8.80 Comm | 0.024354 | 0.024354 | 0.024354 | 0.0 | 3.43 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.12 Other | | 0.0678 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830159 -388.62124 -388.62124 228.112 268.93027 75.296341 340.10939 -388.62124 0 1830200 -388.62289 -388.62289 18.208602 -39.092026 73.990071 19.727762 -388.62289 0 1830300 -388.62316 -388.62316 -5.9341602 -2.3836295 -7.8121077 -7.6067435 -388.62316 0 1830400 -388.62317 -388.62317 -1.7177246 -0.30652261 -2.6416658 -2.2049853 -388.62317 0 1830500 -388.62317 -388.62317 -0.060082644 -0.089432063 -0.045030943 -0.045784926 -388.62317 0 1830600 -388.62317 -388.62317 -0.010461574 0.0050058034 -0.010177636 -0.02621289 -388.62317 0 1830700 -388.62317 -388.62317 -2.1062433e-05 0.00018738576 -0.00057998923 0.00032941616 -388.62317 0 1830800 -388.62317 -388.62317 2.5860627e-07 -8.4073471e-07 5.1779921e-07 1.0987543e-06 -388.62317 0 1830900 -388.62317 -388.62317 -1.79885e-09 5.0482968e-09 -5.0841116e-08 4.0396269e-08 -388.62317 0 1831000 -388.62317 -388.62317 1.1123341e-09 1.8595447e-10 3.2520491e-09 -1.0100124e-10 -388.62317 0 1831008 -388.62317 -388.62317 -1.8965515e-10 6.8325908e-10 1.5512264e-09 -2.8034509e-09 -388.62317 0 Loop time of 0.767573 on 1 procs for 849 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621243551 -388.623168179 -388.623168179 Force two-norm initial, final = 0.534669 4.7602e-12 Force max component initial, final = 0.407869 3.36243e-12 Final line search alpha, max atom move = 1 3.36243e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58572 | 0.58572 | 0.58572 | 0.0 | 76.31 Neigh | 0.052056 | 0.052056 | 0.052056 | 0.0 | 6.78 Comm | 0.024852 | 0.024852 | 0.024852 | 0.0 | 3.24 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.12 Other | | 0.1038 | | | 13.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831008 -388.63485 -388.63485 89.205389 107.03913 29.258929 131.3181 -388.63485 0 1831100 -388.63515 -388.63515 -1.241711 3.9526913 -12.965778 5.2879536 -388.63515 0 1831200 -388.63516 -388.63516 0.13963931 0.13904198 0.1694871 0.11038884 -388.63516 0 1831300 -388.63516 -388.63516 0.24588641 0.049638787 -0.0036430226 0.69166348 -388.63516 0 1831400 -388.63516 -388.63516 -0.021241642 -0.016943955 -0.0218343 -0.024946672 -388.63516 0 1831491 -388.63516 -388.63516 0.0073549326 0.007065069 0.0071236122 0.0078761165 -388.63516 0 Loop time of 0.367694 on 1 procs for 483 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.634847521 -388.635155617 -388.635155617 Force two-norm initial, final = 0.209393 1.7076e-05 Force max component initial, final = 0.157564 9.45081e-06 Final line search alpha, max atom move = 1 9.45081e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29777 | 0.29777 | 0.29777 | 0.0 | 80.98 Neigh | 0.018809 | 0.018809 | 0.018809 | 0.0 | 5.12 Comm | 0.012554 | 0.012554 | 0.012554 | 0.0 | 3.41 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.14 Other | | 0.03799 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831491 -388.63622 -388.63622 7.9064443 9.5247046 2.6687576 11.525871 -388.63622 0 1831500 -388.63622 -388.63622 -0.994912 3.472394 -0.21176462 -6.2453654 -388.63622 0 1831600 -388.63622 -388.63622 -0.024843469 -0.058129464 0.024099089 -0.040500033 -388.63622 0 1831700 -388.63622 -388.63622 0.045788158 0.045185494 0.037234425 0.054944555 -388.63622 0 1831800 -388.63622 -388.63622 -0.0079118694 0.0098400416 -0.013564115 -0.020011535 -388.63622 0 1831900 -388.63622 -388.63622 -2.9308944e-05 -0.00043871915 0.00012105014 0.00022974218 -388.63622 0 1831951 -388.63622 -388.63622 -2.9118795e-09 -4.5556704e-08 -4.8493439e-08 8.5314505e-08 -388.63622 0 Loop time of 0.3787 on 1 procs for 460 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.636221667 -388.636223988 -388.636223988 Force two-norm initial, final = 0.018491 5.16008e-10 Force max component initial, final = 0.0138323 1.53289e-10 Final line search alpha, max atom move = 0.5 7.66444e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31608 | 0.31608 | 0.31608 | 0.0 | 83.46 Neigh | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.41 Comm | 0.01074 | 0.01074 | 0.01074 | 0.0 | 2.84 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.13 Other | | 0.04974 | | | 13.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831951 -388.62607 -388.62607 -74.364623 -89.875201 -24.95221 -108.26646 -388.62607 0 1832000 -388.62626 -388.62626 -8.8888608 -3.0903355 -17.048484 -6.5277632 -388.62626 0 1832100 -388.62627 -388.62627 -3.0961147 -5.0860642 -0.068169728 -4.1341102 -388.62627 0 1832200 -388.62627 -388.62627 -3.5863863 -1.2537248 -7.0004854 -2.5049486 -388.62627 0 1832300 -388.62628 -388.62628 -1.026254 -2.2568223 0.036178307 -0.85811801 -388.62628 0 1832400 -388.62628 -388.62628 -0.00030357073 0.0085001371 -0.00091168931 -0.00849916 -388.62628 0 1832471 -388.62628 -388.62628 -0.0014971815 -0.00055541156 -0.0021966868 -0.001739446 -388.62628 0 Loop time of 0.416704 on 1 procs for 520 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626071219 -388.626277652 -388.626277652 Force two-norm initial, final = 0.173983 6.79043e-06 Force max component initial, final = 0.129934 2.63579e-06 Final line search alpha, max atom move = 1 2.63579e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33432 | 0.33432 | 0.33432 | 0.0 | 80.23 Neigh | 0.025026 | 0.025026 | 0.025026 | 0.0 | 6.01 Comm | 0.013133 | 0.013133 | 0.013133 | 0.0 | 3.15 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.13 Other | | 0.04357 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1832471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832471 -388.60548 -388.60548 -165.24231 -207.92097 -52.524942 -235.28103 -388.60548 0 1832500 -388.60644 -388.60644 -4.2000936 4.313365 -19.631396 2.7177497 -388.60644 0 1832600 -388.60657 -388.60657 -2.9400882 -4.8517626 0.054543297 -4.0230452 -388.60657 0 1832700 -388.60658 -388.60658 -3.4191777 -2.0515744 -0.030959823 -8.1749989 -388.60658 0 1832800 -388.60658 -388.60658 -1.9699831 -2.0498493 0.48546528 -4.3455653 -388.60658 0 1832900 -388.60658 -388.60658 0.30615003 0.80065778 0.32256658 -0.20477427 -388.60658 0 1833000 -388.60658 -388.60658 0.37468319 0.30830135 0.4510905 0.36465772 -388.60658 0 1833100 -388.60658 -388.60658 0.39894995 0.35340383 0.28635402 0.55709198 -388.60658 0 1833200 -388.60658 -388.60658 0.017786549 0.14103478 0.031621575 -0.11929671 -388.60658 0 1833300 -388.60658 -388.60658 0.00065277456 -0.005642147 0.0013804666 0.0062200041 -388.60658 0 1833400 -388.60658 -388.60658 2.43886e-07 -8.0430068e-08 9.6802815e-07 -1.5594008e-07 -388.60658 0 1833500 -388.60658 -388.60658 8.8047014e-09 3.68941e-07 -1.1783193e-07 -2.2469496e-07 -388.60658 0 1833600 -388.60658 -388.60658 5.8351326e-09 -8.3065733e-09 1.7371312e-08 8.4406593e-09 -388.60658 0 1833640 -388.60658 -388.60658 5.7989675e-09 5.3023233e-09 6.6950737e-09 5.3995056e-09 -388.60658 0 Loop time of 0.956244 on 1 procs for 1169 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.605483126 -388.60658215 -388.60658215 Force two-norm initial, final = 0.387405 1.24987e-11 Force max component initial, final = 0.282321 8.02968e-12 Final line search alpha, max atom move = 1 8.02968e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77624 | 0.77624 | 0.77624 | 0.0 | 81.18 Neigh | 0.049749 | 0.049749 | 0.049749 | 0.0 | 5.20 Comm | 0.030905 | 0.030905 | 0.030905 | 0.0 | 3.23 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.03 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.13 Other | | 0.09788 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 62 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 : 1833640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833640 -388.58032 -388.58032 -288.0681 -364.38503 -98.880707 -400.93855 -388.58032 0 1833700 -388.58414 -388.58414 -13.677633 -8.7250664 -7.2490256 -25.058808 -388.58414 0 1833800 -388.58429 -388.58429 -6.4527654 -6.2060566 -7.9039928 -5.2482467 -388.58429 0 1833900 -388.58433 -388.58433 -0.13582804 -0.4728667 -0.30743672 0.37281928 -388.58433 0 1834000 -388.58433 -388.58433 -0.64156807 -1.5613817 0.19786609 -0.5611886 -388.58433 0 1834100 -388.58433 -388.58433 0.023153276 0.023071086 0.03814073 0.0082480112 -388.58433 0 1834145 -388.58433 -388.58433 -0.00074311255 -0.0048010292 -0.00030476072 0.0028764523 -388.58433 0 Loop time of 0.451119 on 1 procs for 505 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.580322259 -388.584331609 -388.584331609 Force two-norm initial, final = 0.669361 6.97829e-06 Force max component initial, final = 0.480896 5.75516e-06 Final line search alpha, max atom move = 1 5.75516e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35417 | 0.35417 | 0.35417 | 0.0 | 78.51 Neigh | 0.042141 | 0.042141 | 0.042141 | 0.0 | 9.34 Comm | 0.014641 | 0.014641 | 0.014641 | 0.0 | 3.25 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.11 Other | | 0.03957 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834145 -388.56278 -388.56278 -373.04793 -453.48354 -119.76463 -545.8956 -388.56278 0 1834200 -388.57279 -388.57279 213.6042 103.09154 275.8852 261.83584 -388.57279 0 1834300 -388.57385 -388.57385 8.4257705 -14.989185 -19.402804 59.669301 -388.57385 0 1834400 -388.57393 -388.57393 2.0476852 5.2784884 1.9119466 -1.0473794 -388.57393 0 1834500 -388.57393 -388.57393 0.030690407 0.21994278 -0.2196177 0.091746139 -388.57393 0 1834600 -388.57393 -388.57393 -0.52499395 -0.44043665 -0.71827227 -0.41627291 -388.57393 0 1834700 -388.57393 -388.57393 -0.00024234032 -0.00042803498 -0.0024594328 0.0021604468 -388.57393 0 1834800 -388.57393 -388.57393 0.00043010344 0.00044890518 0.00042433337 0.00041707178 -388.57393 0 1834900 -388.57393 -388.57393 -6.4205187e-06 -6.7743703e-06 -6.2593322e-06 -6.2278537e-06 -388.57393 0 1835000 -388.57393 -388.57393 3.1326325e-10 -3.1868194e-09 -7.9726819e-09 1.2099291e-08 -388.57393 0 1835053 -388.57393 -388.57393 5.8917858e-09 -8.1694977e-09 3.4035804e-08 -8.1909491e-09 -388.57393 0 Loop time of 1.07729 on 1 procs for 908 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 = -388.562781824 -388.573929378 -388.573929378 Force two-norm initial, final = 0.875523 4.45784e-11 Force max component initial, final = 0.654171 4.07083e-11 Final line search alpha, max atom move = 1 4.07083e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85421 | 0.85421 | 0.85421 | 0.0 | 79.29 Neigh | 0.073587 | 0.073587 | 0.073587 | 0.0 | 6.83 Comm | 0.045497 | 0.045497 | 0.045497 | 0.0 | 4.22 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.08 Other | | 0.1029 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14496 Ave neighs/atom = 124.966 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835053 -388.57673 -388.57673 -454.50459 -481.33536 -172.69503 -709.48338 -388.57673 0 1835100 -388.59248 -388.59248 -39.033819 -27.778881 -27.750648 -61.571929 -388.59248 0 1835200 -388.59996 -388.59996 17.592819 5.1607756 14.913036 32.704644 -388.59996 0 1835300 -388.60011 -388.60011 0.2302792 0.42552486 1.3129718 -1.0476591 -388.60011 0 1835400 -388.60012 -388.60012 -0.10830762 1.3689075 -0.2651992 -1.4286312 -388.60012 0 1835500 -388.60012 -388.60012 -0.33550067 -0.46659192 -0.2731266 -0.2667835 -388.60012 0 1835600 -388.60012 -388.60012 0.051512494 0.036771585 0.068250444 0.049515454 -388.60012 0 1835700 -388.60012 -388.60012 0.0093850873 0.00857838 0.0095826012 0.0099942808 -388.60012 0 1835800 -388.60012 -388.60012 2.7600856e-05 0.00037049777 0.00036786627 -0.00065556147 -388.60012 0 1835900 -388.60012 -388.60012 1.3699237e-07 1.5547235e-07 1.1263594e-07 1.4286882e-07 -388.60012 0 1836000 -388.60012 -388.60012 -3.4966885e-09 -4.7144324e-09 -1.1695309e-09 -4.6061021e-09 -388.60012 0 1836100 -388.60012 -388.60012 -1.5860474e-09 2.2090474e-10 2.0827422e-09 -7.0617891e-09 -388.60012 0 1836113 -388.60012 -388.60012 -2.0509697e-10 1.8639392e-10 -1.4359898e-09 6.34305e-10 -388.60012 0 Loop time of 0.86842 on 1 procs for 1060 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.576727841 -388.600117552 -388.600117552 Force two-norm initial, final = 1.06618 2.22035e-12 Force max component initial, final = 0.848792 1.71341e-12 Final line search alpha, max atom move = 1 1.71341e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6489 | 0.6489 | 0.6489 | 0.0 | 74.72 Neigh | 0.12212 | 0.12212 | 0.12212 | 0.0 | 14.06 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 2.90 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.11 Other | | 0.07108 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 164 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836113 -388.65125 -388.65125 -449.75949 -412.06999 -200.47627 -736.73222 -388.65125 0 1836200 -388.66839 -388.66839 -29.349929 -69.768926 -16.518317 -1.7625437 -388.66839 0 1836300 -388.66924 -388.66924 4.0669377 2.3385111 4.1738287 5.6884732 -388.66924 0 1836400 -388.66926 -388.66926 4.0773254 8.3789042 2.5388495 1.3142227 -388.66926 0 1836500 -388.66929 -388.66929 6.2144299 11.02329 3.6587138 3.9612854 -388.66929 0 1836600 -388.6693 -388.6693 -1.3663319 -1.7596913 -1.7019224 -0.63738207 -388.6693 0 1836700 -388.6693 -388.6693 -0.7415931 -0.66829043 0.10484669 -1.6613356 -388.6693 0 1836800 -388.6693 -388.6693 -0.66571995 -1.0847927 -0.14177808 -0.7705891 -388.6693 0 1836900 -388.6693 -388.6693 -0.29619266 -0.29602396 -0.36634327 -0.22621076 -388.6693 0 1837000 -388.6693 -388.6693 -0.05696883 -0.0043051607 -0.11465104 -0.051950292 -388.6693 0 1837100 -388.6693 -388.6693 -0.067084641 0.04852674 -0.14654902 -0.10323164 -388.6693 0 1837200 -388.6693 -388.6693 -0.0043113022 -0.004771466 -0.0041774547 -0.0039849859 -388.6693 0 1837300 -388.6693 -388.6693 1.4615655e-08 7.0231879e-07 -1.4196715e-07 -5.1650467e-07 -388.6693 0 1837400 -388.6693 -388.6693 -2.324317e-09 -2.2496573e-09 -7.2422263e-12 -4.7160516e-09 -388.6693 0 1837447 -388.6693 -388.6693 -3.8571095e-08 -4.4966667e-08 -4.4286423e-08 -2.6460196e-08 -388.6693 0 Loop time of 1.01532 on 1 procs for 1334 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651245407 -388.669298131 -388.669298131 Force two-norm initial, final = 1.06435 8.24057e-11 Force max component initial, final = 0.879303 5.35878e-11 Final line search alpha, max atom move = 1 5.35878e-11 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76332 | 0.76332 | 0.76332 | 0.0 | 75.18 Neigh | 0.11329 | 0.11329 | 0.11329 | 0.0 | 11.16 Comm | 0.043615 | 0.043615 | 0.043615 | 0.0 | 4.30 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.12 Other | | 0.09367 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14566 ave 14566 max 14566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14566 Ave neighs/atom = 125.569 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837447 -388.74916 -388.74916 -450.34238 -352.15689 -189.25516 -809.61509 -388.74916 0 1837500 -388.76158 -388.76158 -26.319873 -40.840985 -9.4195362 -28.699099 -388.76158 0 1837600 -388.76261 -388.76261 4.0605476 6.8338127 7.697988 -2.3501579 -388.76261 0 1837700 -388.76262 -388.76262 1.5917663 3.0519512 2.0020493 -0.2787016 -388.76262 0 1837800 -388.76263 -388.76263 13.051904 15.337905 19.78268 4.0351278 -388.76263 0 1837900 -388.76264 -388.76264 0.98036097 0.37732671 1.8465279 0.71722828 -388.76264 0 1838000 -388.76264 -388.76264 0.46785531 0.4731948 0.090082045 0.84028908 -388.76264 0 1838100 -388.76264 -388.76264 0.23590443 0.42532709 0.053453314 0.22893289 -388.76264 0 1838200 -388.76264 -388.76264 -0.024130469 -0.0073719986 -0.055962917 -0.0090564929 -388.76264 0 1838300 -388.76264 -388.76264 -0.0076668011 -0.006140845 -0.010432275 -0.006427283 -388.76264 0 1838400 -388.76264 -388.76264 -8.9808096e-06 -4.6007504e-06 -2.2354727e-05 1.3048556e-08 -388.76264 0 1838500 -388.76264 -388.76264 3.2685372e-08 1.0408377e-07 -4.5625348e-08 3.9597695e-08 -388.76264 0 1838541 -388.76264 -388.76264 -4.4373582e-09 -5.058696e-09 -2.8669641e-10 -7.9666822e-09 -388.76264 0 Loop time of 0.889809 on 1 procs for 1094 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.749155248 -388.762644206 -388.762644206 Force two-norm initial, final = 1.11275 5.03196e-11 Force max component initial, final = 0.964977 1.00286e-11 Final line search alpha, max atom move = 1 1.00286e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71211 | 0.71211 | 0.71211 | 0.0 | 80.03 Neigh | 0.054485 | 0.054485 | 0.054485 | 0.0 | 6.12 Comm | 0.027517 | 0.027517 | 0.027517 | 0.0 | 3.09 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.13 Other | | 0.09436 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 143 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838541 -388.86067 -388.86067 -484.98521 -347.59022 -169.52897 -937.83643 -388.86067 0 1838600 -388.87417 -388.87417 77.620122 104.93295 106.50978 21.417638 -388.87417 0 1838700 -388.87458 -388.87458 1.4988166 1.4586912 -0.31837229 3.3561309 -388.87458 0 1838800 -388.87458 -388.87458 1.5172484 3.4348356 0.93496673 0.18194274 -388.87458 0 1838900 -388.87458 -388.87458 0.76786625 0.79059472 1.3545815 0.15842252 -388.87458 0 1839000 -388.87458 -388.87458 0.20462436 0.44473808 0.12523266 0.043902335 -388.87458 0 1839100 -388.87458 -388.87458 0.25485884 0.25426483 0.15282409 0.3574876 -388.87458 0 1839200 -388.87458 -388.87458 0.2295938 0.17909986 0.23827183 0.27140972 -388.87458 0 1839300 -388.87458 -388.87458 0.0039051189 0.021060654 -0.0086803679 -0.00066492966 -388.87458 0 1839400 -388.87458 -388.87458 0.000267062 0.00024587104 0.00030842612 0.00024688884 -388.87458 0 1839500 -388.87458 -388.87458 9.2409758e-08 1.905801e-07 6.5371297e-08 2.1277873e-08 -388.87458 0 1839535 -388.87458 -388.87458 1.6267282e-08 1.9992982e-08 1.5973318e-08 1.2835547e-08 -388.87458 0 Loop time of 0.644163 on 1 procs for 994 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860672133 -388.874584422 -388.874584422 Force two-norm initial, final = 1.24781 3.62171e-11 Force max component initial, final = 1.11667 2.37795e-11 Final line search alpha, max atom move = 1 2.37795e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52443 | 0.52443 | 0.52443 | 0.0 | 81.41 Neigh | 0.028191 | 0.028191 | 0.028191 | 0.0 | 4.38 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 3.49 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.13 Other | | 0.068 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 87 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839535 -388.98742 -388.98742 -488.59606 -324.97249 -144.93442 -995.88126 -388.98742 0 1839600 -389.00068 -389.00068 -4.7881796 -8.4507187 -2.5849243 -3.3288958 -389.00068 0 1839700 -389.00108 -389.00108 -0.56751393 -0.36635659 -0.67805614 -0.65812907 -389.00108 0 1839800 -389.00108 -389.00108 -1.0712628 -0.98989548 -1.345761 -0.87813203 -389.00108 0 1839900 -389.00108 -389.00108 0.0085233593 -0.013332158 0.00094771265 0.037954523 -389.00108 0 1840000 -389.00108 -389.00108 9.6255285e-09 -1.1246847e-05 9.3297756e-06 1.9459482e-06 -389.00108 0 1840100 -389.00108 -389.00108 -5.9396069e-08 -5.5621342e-08 -6.5212146e-08 -5.7354718e-08 -389.00108 0 1840190 -389.00108 -389.00108 -1.475068e-09 -2.4792341e-09 -6.7676568e-10 -1.2692042e-09 -389.00108 0 Loop time of 0.572444 on 1 procs for 655 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987415806 -389.00107786 -389.00107786 Force two-norm initial, final = 1.30033 4.1976e-12 Force max component initial, final = 1.18464 2.94604e-12 Final line search alpha, max atom move = 1 2.94604e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45842 | 0.45842 | 0.45842 | 0.0 | 80.08 Neigh | 0.034387 | 0.034387 | 0.034387 | 0.0 | 6.01 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 2.98 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.01626 | 0.01626 | 0.01626 | 0.0 | 2.84 Other | | 0.04623 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 96 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840190 -389.12438 -389.12438 -456.97879 -281.00468 -113.05795 -976.87374 -389.12438 0 1840200 -389.13308 -389.13308 318.98767 69.044559 173.13367 714.78476 -389.13308 0 1840300 -389.13599 -389.13599 5.4068486 4.8485218 6.3252454 5.0467787 -389.13599 0 1840400 -389.13607 -389.13607 3.8462296 4.7794578 1.5375487 5.2216823 -389.13607 0 1840500 -389.13608 -389.13608 1.1472146 1.4019176 -1.2087193 3.2484454 -389.13608 0 1840600 -389.13608 -389.13608 0.9779366 1.1727735 1.0819977 0.67903859 -389.13608 0 1840700 -389.13608 -389.13608 -0.00037138655 0.0054535091 -0.0035002392 -0.0030674295 -389.13608 0 1840800 -389.13608 -389.13608 -6.6580668e-05 -0.00016026687 0.00011704211 -0.00015651724 -389.13608 0 1840900 -389.13608 -389.13608 -4.0908632e-07 -4.7195228e-07 -7.5565238e-07 3.4570686e-10 -389.13608 0 1841000 -389.13608 -389.13608 -1.0557403e-09 -6.1935786e-11 -1.1591925e-09 -1.9460925e-09 -389.13608 0 1841100 -389.13608 -389.13608 1.1154914e-08 1.0781088e-08 6.1927022e-09 1.6490952e-08 -389.13608 0 1841128 -389.13608 -389.13608 1.1683402e-09 2.7339143e-09 -1.3635222e-10 9.074586e-10 -389.13608 0 Loop time of 0.681744 on 1 procs for 938 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124379848 -389.13608226 -389.13608226 Force two-norm initial, final = 1.25881 3.84259e-12 Force max component initial, final = 1.16096 3.24618e-12 Final line search alpha, max atom move = 1 3.24618e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54514 | 0.54514 | 0.54514 | 0.0 | 79.96 Neigh | 0.047008 | 0.047008 | 0.047008 | 0.0 | 6.90 Comm | 0.023168 | 0.023168 | 0.023168 | 0.0 | 3.40 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.12 Other | | 0.06542 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14622 ave 14622 max 14622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14622 Ave neighs/atom = 126.052 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841128 -389.25973 -389.25973 -353.12037 -150.36998 -66.550519 -842.44061 -389.25973 0 1841200 -389.26787 -389.26787 -10.073377 -8.1652072 -1.7020603 -20.352863 -389.26787 0 1841300 -389.26811 -389.26811 -20.56705 -36.778715 -16.197355 -8.7250811 -389.26811 0 1841400 -389.26817 -389.26817 -10.323475 -16.319277 -2.5875261 -12.063622 -389.26817 0 1841500 -389.26821 -389.26821 -2.2416542 -5.2674521 -4.1102508 2.6527402 -389.26821 0 1841600 -389.26822 -389.26822 -0.46780329 -0.25257557 -0.70390454 -0.44692975 -389.26822 0 1841700 -389.26822 -389.26822 -0.081746189 -0.1191575 -0.028216428 -0.097864639 -389.26822 0 1841747 -389.26822 -389.26822 0.035483156 0.028698913 0.056995454 0.020755101 -389.26822 0 Loop time of 0.74879 on 1 procs for 619 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.259731127 -389.268218972 -389.268218972 Force two-norm initial, final = 1.06111 8.1501e-05 Force max component initial, final = 1.00045 6.76501e-05 Final line search alpha, max atom move = 1 6.76501e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54502 | 0.54502 | 0.54502 | 0.0 | 72.79 Neigh | 0.12514 | 0.12514 | 0.12514 | 0.0 | 16.71 Comm | 0.020223 | 0.020223 | 0.020223 | 0.0 | 2.70 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.07 Other | | 0.05775 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 300 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841747 -389.37942 -389.37942 -227.19239 -0.45097508 -14.39779 -666.72839 -389.37942 0 1841800 -389.38466 -389.38466 11.255339 1.4767591 20.118898 12.170358 -389.38466 0 1841900 -389.38486 -389.38486 1.4522903 1.7441198 1.7116845 0.90106654 -389.38486 0 1842000 -389.38486 -389.38486 0.067536522 0.081712818 0.084100311 0.036796437 -389.38486 0 1842100 -389.38486 -389.38486 2.0635386e-05 -3.7339208e-05 3.0908026e-05 6.8337339e-05 -389.38486 0 1842200 -389.38486 -389.38486 1.7518044e-05 -1.6513674e-06 3.4330692e-05 1.9874808e-05 -389.38486 0 1842300 -389.38486 -389.38486 3.4088907e-07 1.8052242e-06 -1.2880462e-06 5.0548918e-07 -389.38486 0 1842400 -389.38486 -389.38486 -3.7386343e-08 -2.0344923e-07 7.6304412e-08 1.4985785e-08 -389.38486 0 1842500 -389.38486 -389.38486 1.4040927e-08 3.8855237e-09 9.6456032e-09 2.8591653e-08 -389.38486 0 1842553 -389.38486 -389.38486 2.8669065e-10 9.7819512e-11 9.990894e-10 -2.3683696e-10 -389.38486 0 Loop time of 0.57662 on 1 procs for 806 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379419707 -389.38486077 -389.38486077 Force two-norm initial, final = 0.827509 2.37004e-12 Force max component initial, final = 0.791366 1.18549e-12 Final line search alpha, max atom move = 1 1.18549e-12 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46014 | 0.46014 | 0.46014 | 0.0 | 79.80 Neigh | 0.031224 | 0.031224 | 0.031224 | 0.0 | 5.41 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 3.23 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.12 Other | | 0.06577 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842553 -389.47247 -389.47247 -128.70591 76.202022 25.457629 -487.77738 -389.47247 0 1842600 -389.47546 -389.47546 -12.031915 -15.647216 1.0979901 -21.546518 -389.47546 0 1842700 -389.47556 -389.47556 3.88244 7.3830003 5.1159841 -0.85166435 -389.47556 0 1842800 -389.47556 -389.47556 0.68513844 -0.23480086 1.1313156 1.1589005 -389.47556 0 1842900 -389.47556 -389.47556 0.025893169 -0.043885123 0.13747174 -0.015907108 -389.47556 0 1843000 -389.47556 -389.47556 -3.4665479e-06 1.2693054e-07 5.275189e-06 -1.5801763e-05 -389.47556 0 1843100 -389.47556 -389.47556 -1.3108374e-09 -1.6338061e-07 2.449626e-08 1.3495183e-07 -389.47556 0 1843200 -389.47556 -389.47556 -1.1458019e-09 -1.0136536e-09 -3.422987e-09 9.9923488e-10 -389.47556 0 1843218 -389.47556 -389.47556 -1.0956783e-09 -2.6607535e-09 -1.3306443e-09 7.0436277e-10 -389.47556 0 Loop time of 0.48789 on 1 procs for 665 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472466381 -389.475560377 -389.475560377 Force two-norm initial, final = 0.613787 8.51676e-12 Force max component initial, final = 0.578785 3.15562e-12 Final line search alpha, max atom move = 1 3.15562e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37827 | 0.37827 | 0.37827 | 0.0 | 77.53 Neigh | 0.030899 | 0.030899 | 0.030899 | 0.0 | 6.33 Comm | 0.031772 | 0.031772 | 0.031772 | 0.0 | 6.51 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.0462 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14684 ave 14684 max 14684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14684 Ave neighs/atom = 126.586 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843218 -389.53434 -389.53434 -78.646703 40.45304 49.346021 -325.73917 -389.53434 0 1843300 -389.53576 -389.53576 7.4525579 7.9576106 17.68605 -3.285987 -389.53576 0 1843400 -389.53582 -389.53582 6.80966 1.2908905 14.885353 4.2527368 -389.53582 0 1843500 -389.53583 -389.53583 3.1390437 1.5982539 1.0590237 6.7598535 -389.53583 0 1843600 -389.53585 -389.53585 -0.83977373 0.58230048 -1.1400544 -1.9615673 -389.53585 0 1843700 -389.53585 -389.53585 -0.058166562 -0.23180819 0.018562005 0.038746496 -389.53585 0 1843800 -389.53585 -389.53585 -0.02033756 -0.0076250667 -0.029149628 -0.024237986 -389.53585 0 1843900 -389.53585 -389.53585 -7.9400566e-05 -6.6095521e-05 -0.00011268253 -5.9423649e-05 -389.53585 0 1844000 -389.53585 -389.53585 -4.4350758e-06 -8.8297508e-06 7.4679896e-07 -5.2222755e-06 -389.53585 0 1844100 -389.53585 -389.53585 7.6106876e-09 1.0860913e-08 4.4183477e-09 7.5528023e-09 -389.53585 0 1844132 -389.53585 -389.53585 -4.5193345e-09 -4.904931e-09 -5.1191008e-09 -3.5339716e-09 -389.53585 0 Loop time of 0.780939 on 1 procs for 914 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.534336259 -389.535845616 -389.535845616 Force two-norm initial, final = 0.412822 1.08173e-11 Force max component initial, final = 0.386451 6.07207e-12 Final line search alpha, max atom move = 1 6.07207e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60445 | 0.60445 | 0.60445 | 0.0 | 77.40 Neigh | 0.071121 | 0.071121 | 0.071121 | 0.0 | 9.11 Comm | 0.039452 | 0.039452 | 0.039452 | 0.0 | 5.05 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.11 Other | | 0.06486 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14738 ave 14738 max 14738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14738 Ave neighs/atom = 127.052 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844132 -389.56552 -389.56552 -17.034603 29.796016 61.716491 -142.61632 -389.56552 0 1844200 -389.56584 -389.56584 0.17549371 -0.98257776 1.2904165 0.21864235 -389.56584 0 1844300 -389.56585 -389.56585 0.24530392 0.15983751 0.24724349 0.32883077 -389.56585 0 1844400 -389.56585 -389.56585 0.073611974 0.029146803 -0.096035293 0.28772441 -389.56585 0 1844500 -389.56585 -389.56585 0.00035559613 -0.0020885521 0.033357569 -0.030202228 -389.56585 0 1844571 -389.56585 -389.56585 -0.0083741552 -0.0037067645 -0.010890554 -0.010525147 -389.56585 0 Loop time of 0.425398 on 1 procs for 439 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.565517607 -389.565849162 -389.565849162 Force two-norm initial, final = 0.195917 2.12011e-05 Force max component initial, final = 0.169181 1.29176e-05 Final line search alpha, max atom move = 1 1.29176e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34623 | 0.34623 | 0.34623 | 0.0 | 81.39 Neigh | 0.022752 | 0.022752 | 0.022752 | 0.0 | 5.35 Comm | 0.023499 | 0.023499 | 0.023499 | 0.0 | 5.52 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.10 Other | | 0.03241 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844571 -389.57009 -389.57009 28.869658 -6.9217738 68.307677 25.223071 -389.57009 0 1844600 -389.57011 -389.57011 1.1123893 -0.83423613 2.5246512 1.6467528 -389.57011 0 1844700 -389.57011 -389.57011 0.19741001 0.5180706 0.3260813 -0.25192187 -389.57011 0 1844800 -389.57011 -389.57011 0.026084976 0.025496948 0.027809891 0.024948089 -389.57011 0 1844900 -389.57011 -389.57011 0.017444036 -0.0041603935 0.052458039 0.0040344623 -389.57011 0 1845000 -389.57011 -389.57011 1.5107556e-06 7.5885953e-06 -3.4967857e-06 4.4045726e-07 -389.57011 0 1845100 -389.57011 -389.57011 -1.9221413e-07 -1.4114312e-07 -8.9767915e-08 -3.4573136e-07 -389.57011 0 1845200 -389.57011 -389.57011 1.4511582e-08 2.3264952e-08 7.85257e-09 1.2417225e-08 -389.57011 0 1845248 -389.57011 -389.57011 -7.5226621e-10 1.2428181e-09 6.8625832e-10 -4.1858751e-09 -389.57011 0 Loop time of 0.494007 on 1 procs for 677 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.570094331 -389.570110994 -389.570110994 Force two-norm initial, final = 0.0876561 5.69722e-12 Force max component initial, final = 0.0810294 4.96562e-12 Final line search alpha, max atom move = 1 4.96562e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4261 | 0.4261 | 0.4261 | 0.0 | 86.25 Neigh | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.17 Comm | 0.015247 | 0.015247 | 0.015247 | 0.0 | 3.09 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.03 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.14 Other | | 0.05103 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845248 -389.55571 -389.55571 9.1339676 -101.78806 59.127985 70.061973 -389.55571 0 1845300 -389.5558 -389.5558 2.0123862 -0.12206367 3.7521149 2.4071072 -389.5558 0 1845400 -389.5558 -389.5558 0.083980097 0.19427131 -0.046542362 0.10421134 -389.5558 0 1845500 -389.5558 -389.5558 0.0249133 0.037339447 0.013789108 0.023611346 -389.5558 0 1845600 -389.5558 -389.5558 0.011409057 0.10958102 -0.10909994 0.033746091 -389.5558 0 1845700 -389.5558 -389.5558 -4.8736952e-05 -5.4078866e-05 -5.9036025e-05 -3.3095964e-05 -389.5558 0 1845800 -389.5558 -389.5558 4.6528499e-09 -5.4322667e-09 -2.3754455e-08 4.3145271e-08 -389.5558 0 1845900 -389.5558 -389.5558 4.5887114e-09 -1.8344734e-08 1.6530331e-08 1.5580537e-08 -389.5558 0 1845982 -389.5558 -389.5558 1.1521878e-09 -2.5732715e-10 4.1564475e-10 3.2982458e-09 -389.5558 0 Loop time of 0.662793 on 1 procs for 734 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.555714045 -389.555803653 -389.555803653 Force two-norm initial, final = 0.165099 4.14003e-12 Force max component initial, final = 0.12075 3.91235e-12 Final line search alpha, max atom move = 1 3.91235e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57637 | 0.57637 | 0.57637 | 0.0 | 86.96 Neigh | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.19 Comm | 0.015723 | 0.015723 | 0.015723 | 0.0 | 2.37 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.11 Other | | 0.06858 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845982 -389.5292 -389.5292 -19.385715 -180.65752 41.358648 81.141729 -389.5292 0 1846000 -389.5293 -389.5293 5.9533 5.7305863 6.0365207 6.0927929 -389.5293 0 1846100 -389.52931 -389.52931 0.4662801 0.20343591 0.74618775 0.44921663 -389.52931 0 1846200 -389.52931 -389.52931 0.008035258 -0.0090183183 0.02269565 0.010428442 -389.52931 0 1846272 -389.52931 -389.52931 0.005320329 0.013098005 -0.0022428691 0.0051058516 -389.52931 0 Loop time of 0.175661 on 1 procs for 290 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.529202656 -389.529314847 -389.529314847 Force two-norm initial, final = 0.241833 1.71294e-05 Force max component initial, final = 0.214313 1.55415e-05 Final line search alpha, max atom move = 1 1.55415e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14345 | 0.14345 | 0.14345 | 0.0 | 81.66 Neigh | 0.0068483 | 0.0068483 | 0.0068483 | 0.0 | 3.90 Comm | 0.0062819 | 0.0062819 | 0.0062819 | 0.0 | 3.58 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.03 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.14 Other | | 0.01879 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14736 ave 14736 max 14736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14736 Ave neighs/atom = 127.034 Neighbor list builds = 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 : 1846272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846272 -389.49691 -389.49691 -40.493629 -210.04102 8.2731678 80.286964 -389.49691 0 1846300 -389.497 -389.497 2.3099153 3.3967423 -0.92020215 4.4532056 -389.497 0 1846400 -389.49701 -389.49701 0.65045765 0.93754099 0.17342428 0.84040767 -389.49701 0 1846500 -389.49701 -389.49701 0.5822488 0.63298433 0.25271561 0.86104645 -389.49701 0 1846600 -389.49701 -389.49701 0.39697682 0.32758193 0.59792463 0.2654239 -389.49701 0 1846700 -389.49701 -389.49701 -0.0020355465 -0.0065183575 0.0012779051 -0.00086618696 -389.49701 0 1846791 -389.49701 -389.49701 0.0053634318 0.0067078662 0.004102589 0.0052798401 -389.49701 0 Loop time of 0.433112 on 1 procs for 519 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496905532 -389.497008355 -389.497008355 Force two-norm initial, final = 0.268222 1.1353e-05 Force max component initial, final = 0.249163 7.95893e-06 Final line search alpha, max atom move = 1 7.95893e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36677 | 0.36677 | 0.36677 | 0.0 | 84.68 Neigh | 0.0062492 | 0.0062492 | 0.0062492 | 0.0 | 1.44 Comm | 0.011116 | 0.011116 | 0.011116 | 0.0 | 2.57 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.11 Other | | 0.04841 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846791 -389.51581 -389.51581 -66.826632 -15.119774 -18.43976 -166.92036 -389.51581 0 1846800 -389.51617 -389.51617 -8.2229398 -7.72872 -12.132661 -4.8074386 -389.51617 0 1846900 -389.51622 -389.51622 -0.72603044 -1.9379301 0.68473236 -0.92489353 -389.51622 0 1847000 -389.51622 -389.51622 -0.47605707 -0.034638166 -0.99934305 -0.39419 -389.51622 0 1847100 -389.51622 -389.51622 -0.32820449 0.068835351 -0.66358167 -0.38986714 -389.51622 0 1847167 -389.51622 -389.51622 -0.0034912256 0.032666965 -0.024418657 -0.018721985 -389.51622 0 Loop time of 0.281675 on 1 procs for 376 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515807275 -389.516223751 -389.516223751 Force two-norm initial, final = 0.211464 6.7981e-05 Force max component initial, final = 0.197999 3.87464e-05 Final line search alpha, max atom move = 1 3.87464e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22118 | 0.22118 | 0.22118 | 0.0 | 78.52 Neigh | 0.0083249 | 0.0083249 | 0.0083249 | 0.0 | 2.96 Comm | 0.0087607 | 0.0087607 | 0.0087607 | 0.0 | 3.11 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.03 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.12 Other | | 0.04298 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 1847167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847167 -389.48454 -389.48454 -34.544161 -168.03505 -17.569306 81.971875 -389.48454 0 1847200 -389.48462 -389.48462 1.8396305 1.7774843 2.2591522 1.4822548 -389.48462 0 1847300 -389.48462 -389.48462 0.10904065 -0.56645277 -0.07330628 0.96688099 -389.48462 0 1847400 -389.48462 -389.48462 0.23679794 -0.042311944 0.35072134 0.40198442 -389.48462 0 1847500 -389.48462 -389.48462 0.44950857 0.63288955 0.23630432 0.47933183 -389.48462 0 1847600 -389.48462 -389.48462 0.0009326261 0.051480315 -0.014996863 -0.033685573 -389.48462 0 1847700 -389.48462 -389.48462 -1.5842008e-06 0.00010849337 -3.6186307e-05 -7.7059669e-05 -389.48462 0 1847775 -389.48462 -389.48462 -1.174488e-06 -7.8387432e-07 -7.2413944e-07 -2.0154502e-06 -389.48462 0 Loop time of 0.383856 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484537494 -389.484622769 -389.484622769 Force two-norm initial, final = 0.224148 7.4094e-09 Force max component initial, final = 0.199305 2.39003e-09 Final line search alpha, max atom move = 1 2.39003e-09 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32254 | 0.32254 | 0.32254 | 0.0 | 84.03 Neigh | 0.0055571 | 0.0055571 | 0.0055571 | 0.0 | 1.45 Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 3.36 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.14 Other | | 0.04224 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847775 -389.45473 -389.45473 -1.2094973 -83.430258 -29.038391 108.84016 -389.45473 0 1847800 -389.45483 -389.45483 -23.026307 -19.069266 -31.815171 -18.194484 -389.45483 0 1847900 -389.45484 -389.45484 -0.11263701 -0.3772031 0.31184065 -0.27254858 -389.45484 0 1848000 -389.45484 -389.45484 -0.21490538 -0.16369717 -0.3807568 -0.10026216 -389.45484 0 1848100 -389.45484 -389.45484 -0.22137283 0.29883937 -0.69793766 -0.26502019 -389.45484 0 1848200 -389.45484 -389.45484 -0.0021168668 -0.010667238 0.017793142 -0.013476505 -389.45484 0 1848300 -389.45484 -389.45484 -0.0008533356 0.00077123154 -0.0029591384 -0.0003721 -389.45484 0 1848400 -389.45484 -389.45484 -2.1855481e-06 1.2549424e-06 -4.9883205e-06 -2.823266e-06 -389.45484 0 1848500 -389.45484 -389.45484 -2.5447952e-07 -1.6135197e-07 -2.0593348e-07 -3.9615312e-07 -389.45484 0 1848588 -389.45484 -389.45484 3.8819848e-09 5.3841833e-09 3.1836281e-09 3.078143e-09 -389.45484 0 Loop time of 0.502447 on 1 procs for 813 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454734492 -389.454838314 -389.454838314 Force two-norm initial, final = 0.168803 9.23555e-12 Force max component initial, final = 0.129088 6.38637e-12 Final line search alpha, max atom move = 1 6.38637e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42742 | 0.42742 | 0.42742 | 0.0 | 85.07 Neigh | 0.0041862 | 0.0041862 | 0.0041862 | 0.0 | 0.83 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 3.23 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.14 Other | | 0.05379 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848588 -389.43023 -389.43023 26.917553 -3.5188389 -38.414087 122.68558 -389.43023 0 1848600 -389.43031 -389.43031 -1.5035393 -2.8988165 -2.6033568 0.99155544 -389.43031 0 1848700 -389.43034 -389.43034 0.070337829 0.047527382 0.3827313 -0.21924519 -389.43034 0 1848800 -389.43034 -389.43034 0.36774203 0.39598962 0.22928388 0.47795258 -389.43034 0 1848900 -389.43034 -389.43034 0.078142518 0.11729252 0.05693314 0.060201897 -389.43034 0 1849000 -389.43034 -389.43034 -0.010556865 -0.0096378314 -0.0081527982 -0.013879966 -389.43034 0 1849100 -389.43034 -389.43034 7.4673354e-07 -1.6041854e-05 1.639317e-05 1.8888845e-06 -389.43034 0 1849200 -389.43034 -389.43034 2.9996521e-08 4.2461552e-08 -1.0091845e-08 5.7619855e-08 -389.43034 0 1849262 -389.43034 -389.43034 -5.9533426e-09 -8.9350195e-09 -3.946657e-09 -4.9783512e-09 -389.43034 0 Loop time of 0.439324 on 1 procs for 674 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430229839 -389.430336004 -389.430336004 Force two-norm initial, final = 0.154823 1.47887e-11 Force max component initial, final = 0.145508 1.05975e-11 Final line search alpha, max atom move = 1 1.05975e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3702 | 0.3702 | 0.3702 | 0.0 | 84.27 Neigh | 0.0068722 | 0.0068722 | 0.0068722 | 0.0 | 1.56 Comm | 0.014418 | 0.014418 | 0.014418 | 0.0 | 3.28 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.14 Other | | 0.04706 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849262 -389.41058 -389.41058 47.44551 37.094371 -39.594499 144.83666 -389.41058 0 1849300 -389.4107 -389.4107 -3.8255459 -4.7930875 -3.7600314 -2.9235189 -389.4107 0 1849400 -389.41072 -389.41072 0.94677183 1.3057859 1.3183854 0.21614425 -389.41072 0 1849500 -389.41072 -389.41072 0.073577239 0.096390599 0.13169906 -0.0073579362 -389.41072 0 1849600 -389.41072 -389.41072 0.0045792983 0.010009385 0.00079108327 0.0029374271 -389.41072 0 1849700 -389.41072 -389.41072 9.3232845e-07 -2.2621388e-06 -2.6064326e-05 3.112345e-05 -389.41072 0 1849800 -389.41072 -389.41072 3.829462e-09 1.357768e-08 -8.1363408e-09 6.0470466e-09 -389.41072 0 1849874 -389.41072 -389.41072 2.6697713e-08 1.7352286e-08 3.4599751e-08 2.8141101e-08 -389.41072 0 Loop time of 0.500251 on 1 procs for 612 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410580688 -389.4107157 -389.4107157 Force two-norm initial, final = 0.185339 5.78502e-11 Force max component initial, final = 0.171786 4.10464e-11 Final line search alpha, max atom move = 1 4.10464e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4221 | 0.4221 | 0.4221 | 0.0 | 84.38 Neigh | 0.011855 | 0.011855 | 0.011855 | 0.0 | 2.37 Comm | 0.013071 | 0.013071 | 0.013071 | 0.0 | 2.61 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.10 Other | | 0.05261 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849874 -389.39355 -389.39355 67.707229 62.125369 -23.168727 164.16505 -389.39355 0 1849900 -389.39367 -389.39367 -3.3922073 -13.12999 -6.6514622 9.6048308 -389.39367 0 1850000 -389.39371 -389.39371 -1.3811803 -1.8120481 -0.90319731 -1.4282956 -389.39371 0 1850100 -389.39371 -389.39371 -2.2345403 -3.0174426 -2.1452553 -1.540923 -389.39371 0 1850200 -389.39371 -389.39371 -1.8223042 -2.1878402 -1.4743343 -1.8047383 -389.39371 0 1850300 -389.39372 -389.39372 -1.3295224 -0.96146967 -1.3787315 -1.6483659 -389.39372 0 1850400 -389.39372 -389.39372 -0.3801508 0.095544574 -0.21706249 -1.0189345 -389.39372 0 1850500 -389.39372 -389.39372 -0.064758865 0.059013522 0.026407778 -0.27969789 -389.39372 0 1850600 -389.39372 -389.39372 -0.017463183 -0.028235916 0.013470449 -0.037624083 -389.39372 0 1850700 -389.39372 -389.39372 0.00044239209 0.00078812871 0.00021452471 0.00032452284 -389.39372 0 1850800 -389.39372 -389.39372 -2.5649876e-08 -5.5566932e-07 4.153595e-07 6.3360183e-08 -389.39372 0 1850900 -389.39372 -389.39372 -3.4166577e-09 -6.2157545e-10 -1.5147622e-09 -8.1136353e-09 -389.39372 0 1850937 -389.39372 -389.39372 7.7769908e-09 1.2838565e-08 3.0824499e-09 7.4099576e-09 -389.39372 0 Loop time of 0.926005 on 1 procs for 1063 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393552492 -389.393715324 -389.393715324 Force two-norm initial, final = 0.211591 1.80214e-11 Force max component initial, final = 0.194723 1.52289e-11 Final line search alpha, max atom move = 1 1.52289e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79162 | 0.79162 | 0.79162 | 0.0 | 85.49 Neigh | 0.014368 | 0.014368 | 0.014368 | 0.0 | 1.55 Comm | 0.02402 | 0.02402 | 0.02402 | 0.0 | 2.59 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.11 Other | | 0.09476 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1850937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850937 -389.37762 -389.37762 29.34155 -64.333437 4.1586866 148.1994 -389.37762 0 1851000 -389.37775 -389.37775 1.242721 -4.2462557 -3.7911135 11.765532 -389.37775 0 1851100 -389.37775 -389.37775 0.89231498 0.66823376 1.6787871 0.32992405 -389.37775 0 1851200 -389.37775 -389.37775 1.249104 0.11798975 1.9516083 1.6777138 -389.37775 0 1851300 -389.37775 -389.37775 0.36783936 0.67229831 0.14355003 0.28766975 -389.37775 0 1851400 -389.37775 -389.37775 0.25318221 0.64467609 -0.14678165 0.26165217 -389.37775 0 1851500 -389.37775 -389.37775 0.28582191 0.27642465 -0.13373552 0.7147766 -389.37775 0 1851600 -389.37775 -389.37775 0.11990138 0.15100753 -0.024889882 0.23358649 -389.37775 0 1851700 -389.37775 -389.37775 3.4171592e-05 0.00038831041 0.00035076511 -0.00063656075 -389.37775 0 1851800 -389.37775 -389.37775 2.5556333e-05 3.0859426e-05 2.0055973e-05 2.57536e-05 -389.37775 0 1851900 -389.37775 -389.37775 -1.6768709e-08 -3.70154e-07 7.1006965e-08 2.4884091e-07 -389.37775 0 1851973 -389.37775 -389.37775 -7.2062433e-09 -1.1435e-08 -9.1605079e-09 -1.0232219e-09 -389.37775 0 Loop time of 1.28142 on 1 procs for 1036 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377624409 -389.377751156 -389.377751156 Force two-norm initial, final = 0.192501 2.00155e-11 Force max component initial, final = 0.175802 1.3567e-11 Final line search alpha, max atom move = 1 1.3567e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 82.16 Neigh | 0.016186 | 0.016186 | 0.016186 | 0.0 | 1.26 Comm | 0.07985 | 0.07985 | 0.07985 | 0.0 | 6.23 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.08 Other | | 0.1314 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851973 -389.36468 -389.36468 50.920467 -48.289679 29.054645 171.99644 -389.36468 0 1852000 -389.36482 -389.36482 -13.47544 -13.308943 -17.352736 -9.7646396 -389.36482 0 1852100 -389.36485 -389.36485 1.4000655 3.7358093 -0.055106341 0.51949346 -389.36485 0 1852200 -389.36486 -389.36486 1.5867371 2.4960232 1.7733911 0.49079705 -389.36486 0 1852300 -389.36486 -389.36486 1.1194227 1.5035363 0.26106403 1.5936677 -389.36486 0 1852400 -389.36486 -389.36486 0.017692692 0.068470181 0.12359528 -0.13898738 -389.36486 0 1852500 -389.36486 -389.36486 0.00049853718 0.00075081961 0.00066417746 8.0614464e-05 -389.36486 0 1852508 -389.36486 -389.36486 0.00081866252 0.00086455162 0.00061725102 0.00097418492 -389.36486 0 Loop time of 0.358591 on 1 procs for 535 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36468408 -389.364857421 -389.364857421 Force two-norm initial, final = 0.215648 2.44523e-06 Force max component initial, final = 0.204042 1.15553e-06 Final line search alpha, max atom move = 1 1.15553e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2919 | 0.2919 | 0.2919 | 0.0 | 81.40 Neigh | 0.016341 | 0.016341 | 0.016341 | 0.0 | 4.56 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 3.46 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.04 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.14 Other | | 0.03729 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852508 -389.35816 -389.35816 86.486461 -1.923578 44.406379 216.97658 -389.35816 0 1852600 -389.35844 -389.35844 -3.0289704 -2.6058922 -6.0619916 -0.41902743 -389.35844 0 1852700 -389.35845 -389.35845 -1.3032813 0.28504891 -2.3277848 -1.867108 -389.35845 0 1852800 -389.35845 -389.35845 -0.57110957 -0.42982766 0.054228989 -1.33773 -389.35845 0 1852900 -389.35845 -389.35845 -0.34108796 -0.2977467 -0.033028956 -0.69248824 -389.35845 0 1853000 -389.35845 -389.35845 -0.171219 -0.12452073 -0.26288811 -0.12624815 -389.35845 0 1853100 -389.35845 -389.35845 -0.020294123 -0.014279774 -0.021211757 -0.025390839 -389.35845 0 1853200 -389.35845 -389.35845 -0.0021080573 -0.0018553032 -0.0027551631 -0.0017137057 -389.35845 0 1853300 -389.35845 -389.35845 -1.7900873e-06 -1.4511643e-06 -2.235211e-06 -1.6838866e-06 -389.35845 0 1853400 -389.35845 -389.35845 1.118668e-08 1.0114362e-07 -1.2812042e-08 -5.4771535e-08 -389.35845 0 1853500 -389.35845 -389.35845 4.0601197e-09 4.8338555e-09 3.0728074e-09 4.2736963e-09 -389.35845 0 1853600 -389.35845 -389.35845 -7.612866e-09 -1.2716768e-08 -6.6645679e-09 -3.4572621e-09 -389.35845 0 1853621 -389.35845 -389.35845 -4.4297757e-10 7.8779476e-11 -1.4288869e-09 2.1174716e-11 -389.35845 0 Loop time of 0.751493 on 1 procs for 1113 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35815854 -389.358449145 -389.358449145 Force two-norm initial, final = 0.264031 2.91338e-12 Force max component initial, final = 0.257424 1.69562e-12 Final line search alpha, max atom move = 1 1.69562e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6235 | 0.6235 | 0.6235 | 0.0 | 82.97 Neigh | 0.020338 | 0.020338 | 0.020338 | 0.0 | 2.71 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 3.38 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.14 Other | | 0.081 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14662 Ave neighs/atom = 126.397 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853621 -389.36005 -389.36005 118.21183 52.210126 47.663247 254.76211 -389.36005 0 1853700 -389.36048 -389.36048 4.1865415 2.1087457 8.5337016 1.917177 -389.36048 0 1853800 -389.36049 -389.36049 0.53182991 0.55648994 0.41689129 0.62210848 -389.36049 0 1853900 -389.36049 -389.36049 -0.012654121 -0.012586774 -0.0094026277 -0.01597296 -389.36049 0 1854000 -389.36049 -389.36049 -7.0293833e-07 -1.2976839e-05 0.00011287398 -0.00010200596 -389.36049 0 1854100 -389.36049 -389.36049 -3.8153333e-07 -4.0540238e-07 -3.4453265e-07 -3.9466497e-07 -389.36049 0 1854175 -389.36049 -389.36049 -4.2806151e-09 -8.7055146e-09 2.6534237e-09 -6.7897544e-09 -389.36049 0 Loop time of 0.375458 on 1 procs for 554 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360050662 -389.360488355 -389.360488355 Force two-norm initial, final = 0.315179 1.3743e-11 Force max component initial, final = 0.302299 1.03322e-11 Final line search alpha, max atom move = 1 1.03322e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30466 | 0.30466 | 0.30466 | 0.0 | 81.14 Neigh | 0.018519 | 0.018519 | 0.018519 | 0.0 | 4.93 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 3.41 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.14 Other | | 0.03882 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854175 -389.3689 -389.3689 171.02818 141.57247 51.406265 320.10581 -389.3689 0 1854200 -389.36954 -389.36954 -6.5870861 -9.4444455 1.436066 -11.752879 -389.36954 0 1854300 -389.36969 -389.36969 -1.030955 -1.2851714 -0.38091739 -1.4267762 -389.36969 0 1854400 -389.36969 -389.36969 -1.5379111 -2.6684361 -1.654595 -0.29070239 -389.36969 0 1854500 -389.36969 -389.36969 -0.62630111 -0.31814319 -0.48588497 -1.0748752 -389.36969 0 1854600 -389.36969 -389.36969 0.0049777622 0.0014925265 0.0060055743 0.0074351859 -389.36969 0 1854700 -389.36969 -389.36969 2.7460611e-05 6.0171103e-05 -6.8031395e-05 9.0242124e-05 -389.36969 0 1854788 -389.36969 -389.36969 4.9407401e-06 -3.6623472e-05 3.3904087e-05 1.7541605e-05 -389.36969 0 Loop time of 0.538986 on 1 procs for 613 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368896362 -389.369686974 -389.369686974 Force two-norm initial, final = 0.421843 6.30523e-08 Force max component initial, final = 0.379916 4.34771e-08 Final line search alpha, max atom move = 1 4.34771e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46138 | 0.46138 | 0.46138 | 0.0 | 85.60 Neigh | 0.0216 | 0.0216 | 0.0216 | 0.0 | 4.01 Comm | 0.013948 | 0.013948 | 0.013948 | 0.0 | 2.59 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.10 Other | | 0.04137 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854788 -389.38303 -389.38303 188.09978 185.88219 51.784235 326.63293 -389.38303 0 1854800 -389.38363 -389.38363 -23.117326 35.232251 12.133902 -116.71813 -389.38363 0 1854900 -389.38397 -389.38397 -7.239745 -5.6256017 -14.112372 -1.9812607 -389.38397 0 1855000 -389.38398 -389.38398 -2.3855103 -0.2405211 -4.6455239 -2.2704858 -389.38398 0 1855100 -389.38398 -389.38398 -1.7303876 -1.5294305 -3.3878728 -0.27385947 -389.38398 0 1855200 -389.38398 -389.38398 -0.92077244 -0.84363744 -0.95221033 -0.96646956 -389.38398 0 1855300 -389.38398 -389.38398 -0.56807861 -1.0943509 0.21344787 -0.82333281 -389.38398 0 1855400 -389.38398 -389.38398 -0.46580913 -0.38813894 -0.56502024 -0.4442682 -389.38398 0 1855500 -389.38399 -389.38399 -0.11461669 -0.068216108 -0.14253131 -0.13310264 -389.38399 0 1855600 -389.38399 -389.38399 0.048554462 0.04050473 0.064479665 0.040678991 -389.38399 0 1855700 -389.38399 -389.38399 0.0024153768 0.0033953238 0.0018022152 0.0020485915 -389.38399 0 1855800 -389.38399 -389.38399 0.00014804519 0.00015601604 0.00013893787 0.00014918165 -389.38399 0 1855900 -389.38399 -389.38399 -1.1263876e-07 3.3142922e-07 -3.4309914e-07 -3.2624637e-07 -389.38399 0 1855953 -389.38399 -389.38399 -1.3838944e-08 -6.6383006e-09 -3.3273581e-08 -1.6049521e-09 -389.38399 0 Loop time of 0.790309 on 1 procs for 1165 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383026431 -389.38398527 -389.38398527 Force two-norm initial, final = 0.452847 4.96325e-11 Force max component initial, final = 0.387786 3.95254e-11 Final line search alpha, max atom move = 1 3.95254e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64808 | 0.64808 | 0.64808 | 0.0 | 82.00 Neigh | 0.030706 | 0.030706 | 0.030706 | 0.0 | 3.89 Comm | 0.027221 | 0.027221 | 0.027221 | 0.0 | 3.44 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.14 Other | | 0.08295 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855953 -389.39839 -389.39839 121.08111 117.26881 46.181027 199.79349 -389.39839 0 1856000 -389.3987 -389.3987 4.351338 5.1180162 2.233533 5.702465 -389.3987 0 1856100 -389.39873 -389.39873 4.9819493 1.8211953 9.5565313 3.5681214 -389.39873 0 1856200 -389.39874 -389.39874 3.1247849 4.9505037 4.3176179 0.10623291 -389.39874 0 1856300 -389.39875 -389.39875 3.3048546 4.8252645 1.8755985 3.2137008 -389.39875 0 1856400 -389.39876 -389.39876 0.013829558 0.020477487 0.0023142988 0.018696887 -389.39876 0 1856500 -389.39876 -389.39876 -0.0067164411 -0.0074693717 -0.0070278004 -0.0056521513 -389.39876 0 1856600 -389.39876 -389.39876 -4.0007669e-06 -2.292785e-05 1.4525049e-05 -3.5994998e-06 -389.39876 0 1856618 -389.39876 -389.39876 5.7781056e-06 3.6906642e-06 1.5459014e-05 -1.8153608e-06 -389.39876 0 Loop time of 0.594194 on 1 procs for 665 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 = -389.398390329 -389.398759273 -389.398759273 Force two-norm initial, final = 0.282275 2.85317e-08 Force max component initial, final = 0.237285 1.83658e-08 Final line search alpha, max atom move = 1 1.83658e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45563 | 0.45563 | 0.45563 | 0.0 | 76.68 Neigh | 0.035214 | 0.035214 | 0.035214 | 0.0 | 5.93 Comm | 0.016895 | 0.016895 | 0.016895 | 0.0 | 2.84 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.11 Other | | 0.08566 | | | 14.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856618 -389.40736 -389.40736 42.749318 28.738868 34.110843 65.398241 -389.40736 0 1856700 -389.40739 -389.40739 0.80771718 1.3303159 0.42527607 0.66755956 -389.40739 0 1856800 -389.40739 -389.40739 0.37061003 0.39279439 0.024903781 0.69413191 -389.40739 0 1856900 -389.40739 -389.40739 0.42928381 -0.19747741 0.58352444 0.90180441 -389.40739 0 1857000 -389.40739 -389.40739 -0.064773617 0.52477456 -0.47330647 -0.24578895 -389.40739 0 1857100 -389.40739 -389.40739 -0.0081104721 -0.0055169874 -0.032691899 0.013877471 -389.40739 0 1857200 -389.40739 -389.40739 -0.016267032 -0.039250993 -0.014569185 0.0050190831 -389.40739 0 1857221 -389.40739 -389.40739 0.026699629 0.036078063 0.026106572 0.017914252 -389.40739 0 Loop time of 0.392828 on 1 procs for 603 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407358716 -389.407394972 -389.407394972 Force two-norm initial, final = 0.0945279 5.90461e-05 Force max component initial, final = 0.0776874 4.28611e-05 Final line search alpha, max atom move = 1 4.28611e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31916 | 0.31916 | 0.31916 | 0.0 | 81.25 Neigh | 0.020056 | 0.020056 | 0.020056 | 0.0 | 5.11 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 3.24 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.03 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.13 Other | | 0.04026 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1857221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857221 -389.40397 -389.40397 -17.924325 -57.357327 30.530908 -26.946558 -389.40397 0 1857300 -389.40398 -389.40398 -0.054547115 -0.32368041 0.16891731 -0.0088782471 -389.40398 0 1857400 -389.40398 -389.40398 -0.039092652 0.23113589 -0.34849173 7.7878248e-05 -389.40398 0 1857500 -389.40398 -389.40398 -0.040134695 -0.032886393 -0.023755908 -0.063761783 -389.40398 0 1857600 -389.40398 -389.40398 -0.00056184484 -0.00078911731 -0.00028090079 -0.00061551642 -389.40398 0 1857622 -389.40398 -389.40398 -1.4572317e-05 0.00011562935 -9.2414998e-05 -6.6931303e-05 -389.40398 0 Loop time of 0.373265 on 1 procs for 401 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403969835 -389.403979831 -389.403979831 Force two-norm initial, final = 0.0836714 2.08327e-06 Force max component initial, final = 0.0681405 6.19456e-07 Final line search alpha, max atom move = 1 6.19456e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30632 | 0.30632 | 0.30632 | 0.0 | 82.06 Neigh | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.16 Comm | 0.0085967 | 0.0085967 | 0.0085967 | 0.0 | 2.30 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.11 Other | | 0.05727 | | | 15.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857622 -389.38441 -389.38441 -58.58464 -99.982812 20.51011 -96.281219 -389.38441 0 1857700 -389.38447 -389.38447 4.8491857 2.2482219 7.2114316 5.0879038 -389.38447 0 1857800 -389.38447 -389.38447 0.58374725 0.21970709 1.1588026 0.37273202 -389.38447 0 1857900 -389.38447 -389.38447 0.78098579 2.0301289 0.11044112 0.20238731 -389.38447 0 1858000 -389.38448 -389.38448 -0.015230626 0.046676874 0.018980259 -0.11134901 -389.38448 0 1858100 -389.38448 -389.38448 -0.0054586924 -0.0050413817 -0.005279867 -0.0060548287 -389.38448 0 1858152 -389.38448 -389.38448 -0.001112334 -0.0010458382 -4.0192806e-05 -0.0022509709 -389.38448 0 Loop time of 0.510008 on 1 procs for 530 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384405514 -389.38447519 -389.38447519 Force two-norm initial, final = 0.167068 2.97633e-06 Force max component initial, final = 0.118776 2.67412e-06 Final line search alpha, max atom move = 1 2.67412e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41591 | 0.41591 | 0.41591 | 0.0 | 81.55 Neigh | 0.0097873 | 0.0097873 | 0.0097873 | 0.0 | 1.92 Comm | 0.011988 | 0.011988 | 0.011988 | 0.0 | 2.35 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.11 Other | | 0.07169 | | | 14.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 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 : 1858152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858152 -389.34511 -389.34511 -59.666788 -113.34194 4.115733 -69.774153 -389.34511 0 1858200 -389.34526 -389.34526 -0.39153239 -0.25785111 -1.7424715 0.82572544 -389.34526 0 1858300 -389.34526 -389.34526 -0.040116146 -0.016237919 -0.90418023 0.80006971 -389.34526 0 1858400 -389.34526 -389.34526 0.20211246 0.31395609 -0.012005578 0.30438686 -389.34526 0 1858500 -389.34526 -389.34526 -0.04483618 -0.08156404 0.017636891 -0.070581392 -389.34526 0 1858600 -389.34526 -389.34526 0.020007251 0.022504719 0.019763291 0.017753742 -389.34526 0 1858697 -389.34526 -389.34526 -0.00015325166 -1.9738745e-05 -0.0011918999 0.0007518837 -389.34526 0 Loop time of 0.343156 on 1 procs for 545 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345111918 -389.345257512 -389.345257512 Force two-norm initial, final = 0.164174 1.69095e-06 Force max component initial, final = 0.134633 1.41554e-06 Final line search alpha, max atom move = 1 1.41554e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29309 | 0.29309 | 0.29309 | 0.0 | 85.41 Neigh | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.35 Comm | 0.011175 | 0.011175 | 0.011175 | 0.0 | 3.26 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.04 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.14 Other | | 0.03709 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858697 -389.28033 -389.28033 -3.6891158 -112.01488 -1.0947967 102.04233 -389.28033 0 1858700 -389.28113 -389.28113 -84.851561 -11.484262 -257.10096 14.030537 -389.28113 0 1858800 -389.28127 -389.28127 0.29026399 0.31083139 0.26962641 0.29033418 -389.28127 0 1858900 -389.28127 -389.28127 0.021918833 0.034973987 0.044004998 -0.013222486 -389.28127 0 1858993 -389.28127 -389.28127 -8.637663e-05 0.00047750452 -0.0004018374 -0.00033479702 -389.28127 0 Loop time of 0.313055 on 1 procs for 296 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280327457 -389.281268683 -389.281268683 Force two-norm initial, final = 0.214237 1.13449e-06 Force max component initial, final = 0.133045 5.67293e-07 Final line search alpha, max atom move = 1 5.67293e-07 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26683 | 0.26683 | 0.26683 | 0.0 | 85.23 Neigh | 0.019183 | 0.019183 | 0.019183 | 0.0 | 6.13 Comm | 0.0065694 | 0.0065694 | 0.0065694 | 0.0 | 2.10 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.09 Other | | 0.02016 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 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 : 1858993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858993 -389.19093 -389.19093 98.008709 -31.48097 15.409154 310.09794 -389.19093 0 1859000 -389.19318 -389.19318 -8.524647 -12.819938 -24.458572 11.704569 -389.19318 0 1859100 -389.19364 -389.19364 -0.17032173 0.65401514 3.526285 -4.6912654 -389.19364 0 1859200 -389.19367 -389.19367 -0.2871795 -0.26115716 -0.27035697 -0.33002438 -389.19367 0 1859275 -389.19367 -389.19367 -0.061623575 -0.047867324 -0.071313809 -0.065689592 -389.19367 0 Loop time of 0.215488 on 1 procs for 282 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190928358 -389.193671342 -389.193671342 Force two-norm initial, final = 0.417071 0.000145745 Force max component initial, final = 0.368323 8.47112e-05 Final line search alpha, max atom move = 1 8.47112e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16205 | 0.16205 | 0.16205 | 0.0 | 75.20 Neigh | 0.024796 | 0.024796 | 0.024796 | 0.0 | 11.51 Comm | 0.007777 | 0.007777 | 0.007777 | 0.0 | 3.61 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.13 Other | | 0.02053 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859275 -389.08465 -389.08465 240.4055 134.15917 59.195357 527.86196 -389.08465 0 1859300 -389.08974 -389.08974 -4.9432993 -3.4341972 -7.7978995 -3.5978012 -389.08974 0 1859400 -389.08993 -389.08993 -5.8353921 -7.0026685 -3.897867 -6.6056408 -389.08993 0 1859500 -389.08994 -389.08994 -4.6033584 -4.9589304 -6.0659314 -2.7852132 -389.08994 0 1859600 -389.08995 -389.08995 -3.1020589 -3.9609168 -3.6600703 -1.6851895 -389.08995 0 1859700 -389.08998 -389.08998 -0.36580811 -0.3093864 -0.22205403 -0.56598389 -389.08998 0 1859800 -389.08998 -389.08998 -0.38770287 -0.29996977 -0.29461829 -0.56852053 -389.08998 0 1859900 -389.08998 -389.08998 -0.06604559 -0.089912045 -0.081483464 -0.026741259 -389.08998 0 1860000 -389.08998 -389.08998 0.015494408 0.0093908264 0.018313836 0.018778563 -389.08998 0 1860100 -389.08998 -389.08998 0.00084695098 0.00085579134 0.0010468794 0.00063818222 -389.08998 0 1860200 -389.08998 -389.08998 -1.259086e-06 -6.104196e-07 7.2969178e-07 -3.8965302e-06 -389.08998 0 1860300 -389.08998 -389.08998 -2.3815977e-07 -5.1135142e-08 -2.414201e-07 -4.2192407e-07 -389.08998 0 1860400 -389.08998 -389.08998 -6.9566589e-09 -2.410896e-09 -1.4258439e-08 -4.2006421e-09 -389.08998 0 1860405 -389.08998 -389.08998 4.1275795e-09 1.6230544e-10 1.4303396e-08 -2.0829629e-09 -389.08998 0 Loop time of 0.751906 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084652919 -389.08998481 -389.08998481 Force two-norm initial, final = 0.701601 1.75345e-11 Force max component initial, final = 0.627092 1.69973e-11 Final line search alpha, max atom move = 1 1.69973e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62827 | 0.62827 | 0.62827 | 0.0 | 83.56 Neigh | 0.017871 | 0.017871 | 0.017871 | 0.0 | 2.38 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 3.30 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.04 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.14 Other | | 0.07958 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860405 -388.97143 -388.97143 349.41769 267.83179 94.45979 685.96148 -388.97143 0 1860500 -388.97923 -388.97923 6.4096635 9.9950276 3.2999969 5.9339659 -388.97923 0 1860600 -388.97926 -388.97926 0.62423755 -0.18394695 1.9425132 0.11414645 -388.97926 0 1860700 -388.97927 -388.97927 0.75477586 1.7344896 -0.45394992 0.98378789 -388.97927 0 1860800 -388.97927 -388.97927 -0.016351244 -0.00048411692 -0.022922436 -0.02564718 -388.97927 0 1860900 -388.97927 -388.97927 -5.2081355e-05 -0.0010170649 0.00057795924 0.00028286158 -388.97927 0 1860916 -388.97927 -388.97927 -0.0013027624 -0.0016304155 -0.0010857931 -0.0011920786 -388.97927 0 Loop time of 0.510498 on 1 procs for 511 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.971433961 -388.979266717 -388.979266717 Force two-norm initial, final = 0.935356 2.8397e-06 Force max component initial, final = 0.815234 1.93887e-06 Final line search alpha, max atom move = 1 1.93887e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44358 | 0.44358 | 0.44358 | 0.0 | 86.89 Neigh | 0.0202 | 0.0202 | 0.0202 | 0.0 | 3.96 Comm | 0.011947 | 0.011947 | 0.011947 | 0.0 | 2.34 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.09 Other | | 0.03424 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14643 ave 14643 max 14643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14643 Ave neighs/atom = 126.233 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860916 -388.85907 -388.85907 400.41094 313.94163 119.09649 768.19469 -388.85907 0 1861000 -388.86852 -388.86852 -7.4785996 -6.0148387 -10.853223 -5.5677374 -388.86852 0 1861100 -388.86861 -388.86861 1.2814357 2.5611517 0.93254135 0.350614 -388.86861 0 1861200 -388.86862 -388.86862 -0.55029663 -0.63694105 -0.21865176 -0.7952971 -388.86862 0 1861300 -388.86862 -388.86862 -0.020534179 0.052049122 -0.020474052 -0.093177608 -388.86862 0 1861400 -388.86862 -388.86862 -0.014584085 -0.012151313 -0.016216588 -0.015384353 -388.86862 0 1861482 -388.86862 -388.86862 -1.0550873e-05 -1.1178036e-05 -5.0916534e-06 -1.5382931e-05 -388.86862 0 Loop time of 0.845584 on 1 procs for 566 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859072635 -388.868621062 -388.868621062 Force two-norm initial, final = 1.05075 6.60512e-08 Force max component initial, final = 0.913481 1.82933e-08 Final line search alpha, max atom move = 1 1.82933e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66192 | 0.66192 | 0.66192 | 0.0 | 78.28 Neigh | 0.081221 | 0.081221 | 0.081221 | 0.0 | 9.61 Comm | 0.017091 | 0.017091 | 0.017091 | 0.0 | 2.02 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.07 Other | | 0.08466 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14635 ave 14635 max 14635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14635 Ave neighs/atom = 126.164 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861482 -388.75357 -388.75357 431.68427 340.17527 141.41215 813.46539 -388.75357 0 1861500 -388.7634 -388.7634 -12.297223 -12.628402 -16.352858 -7.9104096 -388.7634 0 1861600 -388.76452 -388.76452 -0.61839752 -0.51698735 -0.35412458 -0.98408063 -388.76452 0 1861700 -388.76453 -388.76453 -1.4556281 -1.9730774 -1.6731481 -0.72065882 -388.76453 0 1861800 -388.76453 -388.76453 -0.67864561 -0.022815152 -0.7565901 -1.2565316 -388.76453 0 1861900 -388.76453 -388.76453 -0.32017993 0.72576214 -2.1031212 0.41681929 -388.76453 0 1862000 -388.76453 -388.76453 -0.013191875 -0.011871974 -0.017297052 -0.0104066 -388.76453 0 1862100 -388.76453 -388.76453 -0.0069070963 -0.0092280766 -0.0037175121 -0.0077757001 -388.76453 0 1862182 -388.76453 -388.76453 -1.7544838e-05 -1.8828786e-05 -2.4204973e-05 -9.6007546e-06 -388.76453 0 Loop time of 0.524767 on 1 procs for 700 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.753566443 -388.764527148 -388.764527148 Force two-norm initial, final = 1.11422 1.35235e-07 Force max component initial, final = 0.967971 2.88231e-08 Final line search alpha, max atom move = 1 2.88231e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42257 | 0.42257 | 0.42257 | 0.0 | 80.52 Neigh | 0.026711 | 0.026711 | 0.026711 | 0.0 | 5.09 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 3.50 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.13 Other | | 0.05633 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862182 -388.6602 -388.6602 430.59434 337.45358 158.81677 795.51266 -388.6602 0 1862200 -388.67078 -388.67078 -35.202306 -32.080449 73.471583 -146.99805 -388.67078 0 1862300 -388.67227 -388.67227 6.6883974 10.787651 8.75572 0.52182099 -388.67227 0 1862400 -388.67227 -388.67227 1.0260428 0.18730864 1.9882112 0.9026086 -388.67227 0 1862500 -388.67227 -388.67227 1.0515897 2.4470892 0.70470155 0.0029785012 -388.67227 0 1862600 -388.67227 -388.67227 -0.71357847 -0.83626125 -1.393852 0.089377812 -388.67227 0 1862700 -388.67227 -388.67227 -0.062973493 -0.18325431 0.035496201 -0.041162374 -388.67227 0 1862800 -388.67227 -388.67227 -0.21680527 -0.16320668 -0.22707307 -0.26013607 -388.67227 0 1862900 -388.67227 -388.67227 0.19739077 0.085776478 0.32239553 0.18400029 -388.67227 0 1863000 -388.67227 -388.67227 -0.00058132333 -0.00053361178 -0.00088345442 -0.00032690378 -388.67227 0 1863100 -388.67227 -388.67227 -1.1254481e-05 7.2307816e-06 -3.4388089e-05 -6.6061345e-06 -388.67227 0 1863200 -388.67227 -388.67227 1.3599749e-07 1.782801e-07 1.4786297e-07 8.1849389e-08 -388.67227 0 1863300 -388.67227 -388.67227 -9.3168787e-09 -1.0003525e-08 -1.926044e-08 1.3133296e-09 -388.67227 0 1863319 -388.67227 -388.67227 3.2914314e-09 4.8256013e-09 2.1069226e-09 2.9417703e-09 -388.67227 0 Loop time of 0.920923 on 1 procs for 1137 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.660196611 -388.672274949 -388.672274949 Force two-norm initial, final = 1.09309 9.10801e-12 Force max component initial, final = 0.947359 5.75255e-12 Final line search alpha, max atom move = 1 5.75255e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78361 | 0.78361 | 0.78361 | 0.0 | 85.09 Neigh | 0.021497 | 0.021497 | 0.021497 | 0.0 | 2.33 Comm | 0.027584 | 0.027584 | 0.027584 | 0.0 | 3.00 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.12 Other | | 0.08689 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14572 Ave neighs/atom = 125.621 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863319 -388.58763 -388.58763 452.04072 385.99878 191.71645 778.40693 -388.58763 0 1863400 -388.60362 -388.60362 -2.469403 4.9152876 -6.8963559 -5.4271406 -388.60362 0 1863500 -388.60374 -388.60374 -1.8309743 -1.8993539 -5.5376642 1.9440954 -388.60374 0 1863600 -388.60374 -388.60374 -7.9593534 -9.0045936 -7.8736838 -6.999783 -388.60374 0 1863700 -388.60375 -388.60375 3.443827 1.9730573 8.3904031 -0.031979277 -388.60375 0 1863800 -388.60375 -388.60375 0.17483798 -0.042517901 0.26081635 0.30621549 -388.60375 0 1863897 -388.60375 -388.60375 -0.0020155649 -0.015388077 0.011519264 -0.0021778819 -388.60375 0 Loop time of 0.823223 on 1 procs for 578 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.587630537 -388.603747847 -388.603747847 Force two-norm initial, final = 1.10052 2.35963e-05 Force max component initial, final = 0.92787 1.83714e-05 Final line search alpha, max atom move = 1 1.83714e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6153 | 0.6153 | 0.6153 | 0.0 | 74.74 Neigh | 0.096104 | 0.096104 | 0.096104 | 0.0 | 11.67 Comm | 0.033561 | 0.033561 | 0.033561 | 0.0 | 4.08 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.07 Other | | 0.07759 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14548 ave 14548 max 14548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14548 Ave neighs/atom = 125.414 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863897 -388.55439 -388.55439 427.66216 430.70839 182.77841 669.49969 -388.55439 0 1863900 -388.55623 -388.55623 1069.9605 980.03837 980.87793 1248.9651 -388.55623 0 1864000 -388.57586 -388.57586 -1.8928857 -23.893313 49.098373 -30.883717 -388.57586 0 1864100 -388.57618 -388.57618 28.340751 23.107852 48.843278 13.071122 -388.57618 0 1864200 -388.57618 -388.57618 1.0483468 0.12263402 1.4256481 1.5967584 -388.57618 0 1864300 -388.57619 -388.57619 -0.028745301 -0.0396093 -0.030783966 -0.015842637 -388.57619 0 1864365 -388.57619 -388.57619 0.016730349 0.013186011 0.02876642 0.0082386162 -388.57619 0 Loop time of 0.363449 on 1 procs for 468 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.554385815 -388.576190337 -388.576190337 Force two-norm initial, final = 1.00237 5.29966e-05 Force max component initial, final = 0.799209 3.44275e-05 Final line search alpha, max atom move = 1 3.44275e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27156 | 0.27156 | 0.27156 | 0.0 | 74.72 Neigh | 0.043317 | 0.043317 | 0.043317 | 0.0 | 11.92 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 3.66 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.13 Other | | 0.0347 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864365 -388.57176 -388.57176 436.93122 495.96605 148.20669 666.62093 -388.57176 0 1864400 -388.58323 -388.58323 -18.081333 -11.931607 -13.472446 -28.839945 -388.58323 0 1864500 -388.58587 -388.58587 0.32580113 -0.08140032 -0.1279863 1.18679 -388.58587 0 1864600 -388.58593 -388.58593 -0.16131222 0.14036643 -1.6396085 1.0153054 -388.58593 0 1864700 -388.58593 -388.58593 -0.0063288195 -0.13469214 0.34666022 -0.23095454 -388.58593 0 1864800 -388.58593 -388.58593 -0.00051048964 -0.0057519693 0.000815126 0.0034053744 -388.58593 0 1864900 -388.58593 -388.58593 -1.8040387e-07 5.4877081e-07 -7.894598e-07 -3.0052262e-07 -388.58593 0 1865000 -388.58593 -388.58593 5.1198516e-08 1.2639226e-07 7.3883683e-09 1.9814918e-08 -388.58593 0 1865100 -388.58593 -388.58593 3.0698375e-09 3.6498743e-09 4.8076625e-09 7.5197575e-10 -388.58593 0 1865174 -388.58593 -388.58593 -2.85195e-09 -3.3272209e-09 7.1528058e-10 -5.9439096e-09 -388.58593 0 Loop time of 0.557698 on 1 procs for 809 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.571755564 -388.585931519 -388.585931519 Force two-norm initial, final = 1.02863 8.52955e-12 Force max component initial, final = 0.797545 7.11206e-12 Final line search alpha, max atom move = 1 7.11206e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43778 | 0.43778 | 0.43778 | 0.0 | 78.50 Neigh | 0.043642 | 0.043642 | 0.043642 | 0.0 | 7.83 Comm | 0.019671 | 0.019671 | 0.019671 | 0.0 | 3.53 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.14 Other | | 0.05571 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 131 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865174 -388.60312 -388.60312 340.37919 402.62533 98.862016 519.65022 -388.60312 0 1865200 -388.60714 -388.60714 28.271836 3.6062286 82.638103 -1.4288234 -388.60714 0 1865300 -388.60865 -388.60865 2.8338495 -1.3510711 2.8909712 6.9616484 -388.60865 0 1865400 -388.60875 -388.60875 4.6668819 6.6053542 6.2030925 1.1921989 -388.60875 0 1865500 -388.60876 -388.60876 2.1157094 2.2915648 2.4104163 1.6451471 -388.60876 0 1865600 -388.60877 -388.60877 -0.50918522 -0.68894617 -0.75167991 -0.086929568 -388.60877 0 1865700 -388.60877 -388.60877 -0.13860335 -0.17650123 -0.18106171 -0.058247103 -388.60877 0 1865800 -388.60877 -388.60877 -0.0115325 -0.034531032 -0.018812968 0.0187465 -388.60877 0 1865820 -388.60877 -388.60877 -0.010192742 -0.0072355695 -0.049281057 0.0259384 -388.60877 0 Loop time of 0.551672 on 1 procs for 646 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 = -388.603115552 -388.608765749 -388.608765749 Force two-norm initial, final = 0.807992 8.54049e-05 Force max component initial, final = 0.622696 5.91221e-05 Final line search alpha, max atom move = 1 5.91221e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41533 | 0.41533 | 0.41533 | 0.0 | 75.29 Neigh | 0.046287 | 0.046287 | 0.046287 | 0.0 | 8.39 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 3.03 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.10 Other | | 0.07267 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 135 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865820 -388.62832 -388.62832 195.93511 244.30612 52.671956 290.82727 -388.62832 0 1865900 -388.62975 -388.62975 13.009021 15.435491 20.088957 3.502616 -388.62975 0 1866000 -388.62976 -388.62976 -1.8413045 -3.5322397 -1.6597401 -0.33193368 -388.62976 0 1866100 -388.62977 -388.62977 -0.73383509 -1.2307296 -0.15820196 -0.81257372 -388.62977 0 1866200 -388.62977 -388.62977 -0.25509497 -0.070550565 -0.13412781 -0.56060653 -388.62977 0 1866300 -388.62977 -388.62977 -0.0049597467 -0.0087662507 -0.0078149356 0.0017019462 -388.62977 0 1866400 -388.62977 -388.62977 -0.0012273721 -0.0012078296 -0.00035361793 -0.0021206689 -388.62977 0 1866500 -388.62977 -388.62977 -0.00016325618 -0.00011605295 -0.00021549252 -0.00015822307 -388.62977 0 1866556 -388.62977 -388.62977 2.5810227e-06 3.1252401e-06 2.1059511e-06 2.5118768e-06 -388.62977 0 Loop time of 0.499741 on 1 procs for 736 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 = -388.628320586 -388.629766325 -388.629766325 Force two-norm initial, final = 0.466147 5.44984e-09 Force max component initial, final = 0.348835 3.74949e-09 Final line search alpha, max atom move = 1 3.74949e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40861 | 0.40861 | 0.40861 | 0.0 | 81.76 Neigh | 0.019361 | 0.019361 | 0.019361 | 0.0 | 3.87 Comm | 0.017321 | 0.017321 | 0.017321 | 0.0 | 3.47 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.14 Other | | 0.05362 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1866556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866556 -388.64081 -388.64081 83.148649 100.00062 27.688852 121.75647 -388.64081 0 1866600 -388.64105 -388.64105 12.149961 6.5166593 11.394703 18.538522 -388.64105 0 1866700 -388.64106 -388.64106 0.85500229 1.3023355 -0.066353713 1.329025 -388.64106 0 1866800 -388.64106 -388.64106 1.4622903 0.49905138 1.3293375 2.5584821 -388.64106 0 1866900 -388.64106 -388.64106 0.86966091 1.8329603 0.83762303 -0.061600586 -388.64106 0 1867000 -388.64107 -388.64107 0.024994096 0.11519378 -0.042859832 0.0026483443 -388.64107 0 1867100 -388.64107 -388.64107 0.0010845855 0.00093752076 0.00078724029 0.0015289956 -388.64107 0 1867200 -388.64107 -388.64107 3.7700199e-05 0.00014657074 6.1283858e-05 -9.4754003e-05 -388.64107 0 1867298 -388.64107 -388.64107 -2.4236445e-06 -1.7396194e-06 -3.1374267e-06 -2.3938874e-06 -388.64107 0 Loop time of 0.887839 on 1 procs for 742 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 = -388.640805649 -388.641066451 -388.641066451 Force two-norm initial, final = 0.194788 5.99894e-09 Force max component initial, final = 0.146108 3.76576e-09 Final line search alpha, max atom move = 1 3.76576e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70365 | 0.70365 | 0.70365 | 0.0 | 79.25 Neigh | 0.025852 | 0.025852 | 0.025852 | 0.0 | 2.91 Comm | 0.031023 | 0.031023 | 0.031023 | 0.0 | 3.49 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.09 Other | | 0.1264 | | | 14.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1867298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867298 -388.64125 -388.64125 1.3293877 1.603726 0.45251784 1.9319193 -388.64125 0 1867300 -388.64125 -388.64125 0.0070298562 -0.025577528 0.19131794 -0.14465084 -388.64125 0 1867400 -388.64125 -388.64125 0.00040080621 -0.00066789514 -0.00012589212 0.0019962059 -388.64125 0 1867500 -388.64125 -388.64125 -0.00013161737 -0.00014696041 -0.00010204496 -0.00014584674 -388.64125 0 1867600 -388.64125 -388.64125 1.6337316e-05 1.2109632e-05 2.5917924e-05 1.0984394e-05 -388.64125 0 1867700 -388.64125 -388.64125 5.7192916e-08 7.7616222e-08 3.0093897e-08 6.386863e-08 -388.64125 0 1867800 -388.64125 -388.64125 -8.4117245e-09 -1.2860965e-08 -4.372988e-09 -8.0012211e-09 -388.64125 0 1867864 -388.64125 -388.64125 -5.4235499e-10 2.9158851e-10 -1.5942895e-09 -3.2436398e-10 -388.64125 0 Loop time of 0.505644 on 1 procs for 566 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 = -388.641247123 -388.641247188 -388.641247188 Force two-norm initial, final = 0.00310561 2.53515e-12 Force max component initial, final = 0.00231875 1.91353e-12 Final line search alpha, max atom move = 1 1.91353e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4482 | 0.4482 | 0.4482 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012779 | 0.012779 | 0.012779 | 0.0 | 2.53 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.11 Other | | 0.044 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867864 -388.63005 -388.63005 -81.488028 -98.609865 -27.564654 -118.28957 -388.63005 0 1867900 -388.63026 -388.63026 -1.5259073 4.9867334 -7.3050972 -2.2593581 -388.63026 0 1868000 -388.63029 -388.63029 1.3945357 2.0040981 2.3453564 -0.16584737 -388.63029 0 1868100 -388.63029 -388.63029 0.53333281 0.41441475 0.4700862 0.71549749 -388.63029 0 1868200 -388.63029 -388.63029 0.53943774 0.42917238 0.87695233 0.31218851 -388.63029 0 1868300 -388.63029 -388.63029 -0.0068742422 -0.048335923 0.091214104 -0.063500908 -388.63029 0 1868396 -388.63029 -388.63029 -0.00029320661 -0.0017233328 -0.00063700756 0.0014807205 -388.63029 0 Loop time of 0.374781 on 1 procs for 532 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630050877 -388.630294349 -388.630294349 Force two-norm initial, final = 0.190446 2.87954e-06 Force max component initial, final = 0.141975 2.06819e-06 Final line search alpha, max atom move = 1 2.06819e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30682 | 0.30682 | 0.30682 | 0.0 | 81.87 Neigh | 0.012614 | 0.012614 | 0.012614 | 0.0 | 3.37 Comm | 0.013193 | 0.013193 | 0.013193 | 0.0 | 3.52 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.14 Other | | 0.0415 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1868396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868396 -388.60834 -388.60834 -174.84552 -223.59018 -52.648653 -248.29773 -388.60834 0 1868400 -388.60865 -388.60865 -201.1046 14.213565 -447.07311 -170.45425 -388.60865 0 1868500 -388.60947 -388.60947 4.6167043 12.604797 -3.8720626 5.1173784 -388.60947 0 1868600 -388.60949 -388.60949 3.0116388 1.4490121 6.0041223 1.581782 -388.60949 0 1868700 -388.6095 -388.6095 3.5528213 -0.25085606 6.4581445 4.4511754 -388.6095 0 1868800 -388.60951 -388.60951 0.85048981 -1.0421282 1.6303122 1.9632854 -388.60951 0 1868900 -388.60951 -388.60951 1.3073103 0.92471521 2.1070064 0.89020927 -388.60951 0 1869000 -388.60951 -388.60951 0.63043076 0.1759955 1.5214628 0.19383397 -388.60951 0 1869100 -388.60951 -388.60951 0.40765455 0.15486511 0.38933136 0.67876719 -388.60951 0 1869200 -388.60951 -388.60951 0.083915967 0.05978645 0.12833846 0.063622993 -388.60951 0 1869300 -388.60951 -388.60951 -0.0055667439 0.012131585 -0.016740283 -0.012091534 -388.60951 0 1869400 -388.60951 -388.60951 -0.017320759 -0.018892686 -0.012480749 -0.020588841 -388.60951 0 1869500 -388.60951 -388.60951 -9.1448944e-07 -1.3214932e-05 -7.7524019e-06 1.8223866e-05 -388.60951 0 1869600 -388.60951 -388.60951 -2.0625457e-07 -9.3810661e-07 -9.1416947e-07 1.2335124e-06 -388.60951 0 1869659 -388.60951 -388.60951 9.9847884e-10 1.0394915e-08 -2.6751131e-09 -4.7243652e-09 -388.60951 0 Loop time of 1.13259 on 1 procs for 1263 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608342612 -388.609514873 -388.609514873 Force two-norm initial, final = 0.411534 4.237e-11 Force max component initial, final = 0.297961 1.24714e-11 Final line search alpha, max atom move = 1 1.24714e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94911 | 0.94911 | 0.94911 | 0.0 | 83.80 Neigh | 0.047455 | 0.047455 | 0.047455 | 0.0 | 4.19 Comm | 0.033132 | 0.033132 | 0.033132 | 0.0 | 2.93 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.02 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.12 Other | | 0.1012 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 130 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869659 -388.58152 -388.58152 -280.37967 -373.88231 -80.849178 -386.40753 -388.58152 0 1869700 -388.58469 -388.58469 -38.734855 -28.189219 -64.141724 -23.87362 -388.58469 0 1869800 -388.58531 -388.58531 -2.1729574 -1.8233156 -2.0605841 -2.6349725 -388.58531 0 1869900 -388.58531 -388.58531 0.43658165 0.2464958 0.51223921 0.55100995 -388.58531 0 1870000 -388.58531 -388.58531 0.47189257 0.78308224 0.53965241 0.09294305 -388.58531 0 1870100 -388.58531 -388.58531 0.32449361 0.36138433 0.096555891 0.51554062 -388.58531 0 1870200 -388.58531 -388.58531 0.018822511 0.11339668 0.0093127154 -0.066241865 -388.58531 0 1870300 -388.58531 -388.58531 -0.16236204 -0.092365915 -0.23845883 -0.15626137 -388.58531 0 1870400 -388.58531 -388.58531 -0.11185468 -0.13629566 -0.24094271 0.041674344 -388.58531 0 1870500 -388.58531 -388.58531 -0.0019300285 0.0075809005 -0.008758908 -0.0046120781 -388.58531 0 1870542 -388.58531 -388.58531 -0.00027861078 -0.00016749637 -4.084532e-05 -0.00062749064 -388.58531 0 Loop time of 0.712215 on 1 procs for 883 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 = -388.58152242 -388.585314802 -388.585314802 Force two-norm initial, final = 0.661 1.07559e-06 Force max component initial, final = 0.463499 7.5254e-07 Final line search alpha, max atom move = 1 7.5254e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57388 | 0.57388 | 0.57388 | 0.0 | 80.58 Neigh | 0.031459 | 0.031459 | 0.031459 | 0.0 | 4.42 Comm | 0.022381 | 0.022381 | 0.022381 | 0.0 | 3.14 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.03 Modify | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 0.21 Other | | 0.08277 | | | 11.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870542 -388.56165 -388.56165 -372.41274 -457.76402 -115.74104 -543.73316 -388.56165 0 1870600 -388.57195 -388.57195 52.700342 87.907733 35.189146 35.004146 -388.57195 0 1870700 -388.57318 -388.57318 3.7446845 7.4402373 13.608878 -9.815062 -388.57318 0 1870800 -388.57318 -388.57318 0.54577902 0.4510364 1.3676306 -0.18132995 -388.57318 0 1870900 -388.57319 -388.57319 0.3197156 0.33180206 0.42795238 0.19939237 -388.57319 0 1871000 -388.57319 -388.57319 -0.48829039 -0.69985209 0.1861321 -0.95115119 -388.57319 0 1871100 -388.57319 -388.57319 -0.11497894 -0.18232019 -0.16381235 0.0011957166 -388.57319 0 1871200 -388.57319 -388.57319 -0.16269659 -0.097821554 -0.24211354 -0.14815469 -388.57319 0 1871300 -388.57319 -388.57319 -0.048914213 -0.046931125 0.063824667 -0.16363618 -388.57319 0 1871400 -388.57319 -388.57319 -0.00034403717 -0.00036761449 -8.8096412e-05 -0.0005764006 -388.57319 0 1871500 -388.57319 -388.57319 -1.2409512e-06 -6.9859177e-05 0.00023461064 -0.00016847431 -388.57319 0 1871600 -388.57319 -388.57319 -7.9769307e-07 -7.9557812e-07 -7.6156757e-07 -8.3593354e-07 -388.57319 0 1871700 -388.57319 -388.57319 5.9258619e-09 1.1243703e-08 3.6342153e-09 2.8996677e-09 -388.57319 0 1871800 -388.57319 -388.57319 -2.4158349e-08 -1.4375722e-08 -4.1208712e-08 -1.6890612e-08 -388.57319 0 1871863 -388.57319 -388.57319 -2.3945772e-10 -7.8314082e-10 3.7455853e-10 -3.0979088e-10 -388.57319 0 Loop time of 0.930528 on 1 procs for 1321 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.561650529 -388.573186756 -388.573186756 Force two-norm initial, final = 0.875973 1.60465e-12 Force max component initial, final = 0.651637 9.37207e-13 Final line search alpha, max atom move = 1 9.37207e-13 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76296 | 0.76296 | 0.76296 | 0.0 | 81.99 Neigh | 0.031729 | 0.031729 | 0.031729 | 0.0 | 3.41 Comm | 0.032683 | 0.032683 | 0.032683 | 0.0 | 3.51 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.03 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.14 Other | | 0.1016 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871863 -388.57527 -388.57527 -459.41776 -484.03009 -177.38544 -716.83775 -388.57527 0 1871900 -388.59109 -388.59109 -151.93637 -88.308266 -208.37463 -159.12621 -388.59109 0 1872000 -388.59833 -388.59833 -35.826832 -31.876341 -10.868483 -64.735673 -388.59833 0 1872100 -388.59859 -388.59859 -10.469685 -15.760944 -2.4007999 -13.247311 -388.59859 0 1872200 -388.59873 -388.59873 -11.364694 -19.794064 -3.1770671 -11.12295 -388.59873 0 1872300 -388.5989 -388.5989 -1.0688209 -1.253589 -3.9275685 1.9746949 -388.5989 0 1872400 -388.59891 -388.59891 0.79132901 2.3115448 0.74954944 -0.68710721 -388.59891 0 1872500 -388.59891 -388.59891 0.2342455 0.19216482 0.35550154 0.15507014 -388.59891 0 1872600 -388.59891 -388.59891 -0.3375408 -0.4442311 -0.35454677 -0.21384454 -388.59891 0 1872700 -388.59891 -388.59891 -0.091045311 -0.093167726 -0.11811033 -0.061857873 -388.59891 0 1872800 -388.59891 -388.59891 -0.0074117873 -0.0018132885 -0.027140433 0.0067183593 -388.59891 0 1872900 -388.59891 -388.59891 0.025569777 0.029400848 0.023888381 0.023420102 -388.59891 0 1872915 -388.59891 -388.59891 -0.0063963597 -0.00087921793 -0.006278774 -0.012031087 -388.59891 0 Loop time of 1.47989 on 1 procs for 1052 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575273891 -388.598912341 -388.598912341 Force two-norm initial, final = 1.07644 2.68118e-05 Force max component initial, final = 0.857609 1.44005e-05 Final line search alpha, max atom move = 1 1.44005e-05 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 76.26 Neigh | 0.1376 | 0.1376 | 0.1376 | 0.0 | 9.30 Comm | 0.046382 | 0.046382 | 0.046382 | 0.0 | 3.13 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.08 Other | | 0.166 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14528 ave 14528 max 14528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14528 Ave neighs/atom = 125.241 Neighbor list builds = 283 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872915 -388.64971 -388.64971 -470.39523 -429.26719 -218.84559 -763.0729 -388.64971 0 1873000 -388.6671 -388.6671 -46.635849 -22.326333 -36.84374 -80.737475 -388.6671 0 1873100 -388.66843 -388.66843 -35.663875 -38.051116 -2.8358714 -66.104637 -388.66843 0 1873200 -388.66876 -388.66876 -16.624594 -18.429317 3.8354104 -35.279875 -388.66876 0 1873300 -388.66908 -388.66908 -7.4069328 -1.722775 -9.2969884 -11.201035 -388.66908 0 1873400 -388.66909 -388.66909 -2.6065837 -0.70424393 -4.0334889 -3.0820184 -388.66909 0 1873500 -388.6691 -388.6691 -1.5109014 0.076795992 -2.3978468 -2.2116533 -388.6691 0 1873600 -388.6691 -388.6691 -0.89252229 -0.51060035 -0.5352734 -1.6316931 -388.6691 0 1873700 -388.6691 -388.6691 -0.18606494 -0.054992816 -0.24572627 -0.25747574 -388.6691 0 1873800 -388.6691 -388.6691 -0.22779421 -0.41788709 -0.051172867 -0.21432269 -388.6691 0 1873900 -388.6691 -388.6691 -0.14995392 -0.023149532 -0.2704354 -0.15627683 -388.6691 0 1874000 -388.6691 -388.6691 -5.2866669e-05 0.0065962849 0.001077549 -0.007832434 -388.6691 0 1874100 -388.6691 -388.6691 -0.00072028614 -0.00068663332 -0.00089453644 -0.00057968864 -388.6691 0 1874200 -388.6691 -388.6691 -6.8737097e-06 -6.0530096e-05 -1.2339534e-05 5.2248501e-05 -388.6691 0 1874300 -388.6691 -388.6691 8.6202525e-10 -6.4448234e-08 -8.4192907e-08 1.5122722e-07 -388.6691 0 1874400 -388.6691 -388.6691 9.9685518e-10 1.6362717e-09 9.9963316e-10 3.5466065e-10 -388.6691 0 Loop time of 1.66488 on 1 procs for 1485 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.649708 -388.669097616 -388.669097616 Force two-norm initial, final = 1.1065 5.83905e-12 Force max component initial, final = 0.910765 1.9499e-12 Final line search alpha, max atom move = 1 1.9499e-12 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2921 | 1.2921 | 1.2921 | 0.0 | 77.61 Neigh | 0.16273 | 0.16273 | 0.16273 | 0.0 | 9.77 Comm | 0.048286 | 0.048286 | 0.048286 | 0.0 | 2.90 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0016801 | 0.0016801 | 0.0016801 | 0.0 | 0.10 Other | | 0.1598 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 327 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874400 -388.75022 -388.75022 -463.46257 -361.0886 -198.86636 -830.43274 -388.75022 0 1874500 -388.76342 -388.76342 -3.6002813 -64.592689 20.231546 33.5603 -388.76342 0 1874600 -388.76402 -388.76402 5.6707765 10.992937 -5.0131402 11.032533 -388.76402 0 1874700 -388.76403 -388.76403 1.7531891 0.81442217 3.0165651 1.4285802 -388.76403 0 1874800 -388.76404 -388.76404 0.89275624 0.51156427 1.0019268 1.1647777 -388.76404 0 1874900 -388.76404 -388.76404 0.025455405 -0.14239215 0.23241156 -0.013653195 -388.76404 0 1875000 -388.76404 -388.76404 0.40807965 0.4152039 0.30637748 0.50265757 -388.76404 0 1875100 -388.76404 -388.76404 0.013770152 0.011003792 0.016317857 0.013988807 -388.76404 0 1875200 -388.76404 -388.76404 0.00038834633 6.6310182e-05 0.00018002403 0.00091870479 -388.76404 0 1875300 -388.76404 -388.76404 2.1015908e-07 2.2297116e-07 2.0412936e-07 2.0337672e-07 -388.76404 0 1875312 -388.76404 -388.76404 1.8095945e-07 1.7153705e-07 1.5327702e-07 2.1806428e-07 -388.76404 0 Loop time of 1.34999 on 1 procs for 912 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 = -388.750221334 -388.764039753 -388.764039753 Force two-norm initial, final = 1.14179 6.93872e-10 Force max component initial, final = 0.98977 2.59927e-10 Final line search alpha, max atom move = 1 2.59927e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 77.90 Neigh | 0.10221 | 0.10221 | 0.10221 | 0.0 | 7.57 Comm | 0.049141 | 0.049141 | 0.049141 | 0.0 | 3.64 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.07 Other | | 0.1459 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14574 ave 14574 max 14574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14574 Ave neighs/atom = 125.638 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875312 -388.86285 -388.86285 -478.64574 -333.36929 -162.44295 -940.12497 -388.86285 0 1875400 -388.87669 -388.87669 -12.221955 -13.468683 -6.0078019 -17.189379 -388.87669 0 1875500 -388.87672 -388.87672 -5.2632348 -3.7903886 -4.0875502 -7.9117657 -388.87672 0 1875600 -388.87673 -388.87673 -3.4154321 -4.2644324 -3.1270245 -2.8548394 -388.87673 0 1875700 -388.87675 -388.87675 3.6271515 -3.0953525 6.6928125 7.2839945 -388.87675 0 1875800 -388.87676 -388.87676 -0.19941833 -0.21958988 0.064573396 -0.44323851 -388.87676 0 1875900 -388.87676 -388.87676 -0.10771256 -0.12898938 -0.15578915 -0.038359137 -388.87676 0 1876000 -388.87676 -388.87676 -0.063332047 -0.091262917 -0.069895665 -0.028837559 -388.87676 0 1876100 -388.87676 -388.87676 0.040107049 0.068456514 0.065943696 -0.014079062 -388.87676 0 1876200 -388.87676 -388.87676 -0.0015602247 -0.018052508 0.0036837362 0.0096880976 -388.87676 0 1876300 -388.87676 -388.87676 0.0015983582 0.011350671 -0.0022992256 -0.0042563705 -388.87676 0 1876400 -388.87676 -388.87676 -3.5450804e-07 1.4304536e-05 -8.4851938e-05 6.9483878e-05 -388.87676 0 1876500 -388.87676 -388.87676 -2.0555656e-09 -1.4093989e-08 -2.2047601e-09 1.0132052e-08 -388.87676 0 1876600 -388.87676 -388.87676 2.9645721e-09 5.8089066e-10 2.417851e-08 -1.5865685e-08 -388.87676 0 1876649 -388.87676 -388.87676 -2.3677903e-09 -8.8330316e-09 -9.1896697e-10 2.6486276e-09 -388.87676 0 Loop time of 1.24956 on 1 procs for 1337 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.862847056 -388.876759132 -388.876759132 Force two-norm initial, final = 1.24324 1.35762e-11 Force max component initial, final = 1.11937 1.05057e-11 Final line search alpha, max atom move = 1 1.05057e-11 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0128 | 1.0128 | 1.0128 | 0.0 | 81.05 Neigh | 0.027382 | 0.027382 | 0.027382 | 0.0 | 2.19 Comm | 0.052988 | 0.052988 | 0.052988 | 0.0 | 4.24 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.12 Other | | 0.1546 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876649 -388.99083 -388.99083 -490.9347 -323.59638 -143.82789 -1005.3798 -388.99083 0 1876700 -389.00408 -389.00408 14.36208 -42.366383 6.5294047 78.923219 -389.00408 0 1876800 -389.0046 -389.0046 -1.4484847 0.5364548 -7.3630015 2.4810927 -389.0046 0 1876900 -389.00461 -389.00461 -1.1881575 4.808919 -5.2871753 -3.0862161 -389.00461 0 1877000 -389.00461 -389.00461 1.2867275 1.3973065 1.375051 1.0878252 -389.00461 0 1877100 -389.00462 -389.00462 -0.14119033 0.073859582 -0.18326452 -0.31416605 -389.00462 0 1877200 -389.00462 -389.00462 -0.26763794 -0.27864088 -0.3577454 -0.16652753 -389.00462 0 1877300 -389.00462 -389.00462 -0.045801423 -0.031466959 -0.039637227 -0.066300082 -389.00462 0 1877400 -389.00462 -389.00462 -0.00018371168 0.0010685703 -0.0027308774 0.001111172 -389.00462 0 1877500 -389.00462 -389.00462 -2.584243e-07 -4.4594336e-07 -1.582494e-07 -1.7108014e-07 -389.00462 0 1877600 -389.00462 -389.00462 3.6760465e-08 1.3988209e-08 3.5805766e-08 6.0487421e-08 -389.00462 0 1877650 -389.00462 -389.00462 2.21975e-09 1.80485e-09 3.5155977e-09 1.3388021e-09 -389.00462 0 Loop time of 0.983326 on 1 procs for 1001 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 = -388.990828826 -389.004616495 -389.004616495 Force two-norm initial, final = 1.31047 6.10538e-12 Force max component initial, final = 1.19592 4.178e-12 Final line search alpha, max atom move = 1 4.178e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80152 | 0.80152 | 0.80152 | 0.0 | 81.51 Neigh | 0.057537 | 0.057537 | 0.057537 | 0.0 | 5.85 Comm | 0.030537 | 0.030537 | 0.030537 | 0.0 | 3.11 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.12 Other | | 0.09237 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 125.707 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877650 -389.12915 -389.12915 -453.04645 -277.43894 -108.3561 -973.34432 -389.12915 0 1877700 -389.14016 -389.14016 -65.179504 -122.39244 -2.5496814 -70.596396 -389.14016 0 1877800 -389.14073 -389.14073 2.6376899 1.5984026 9.1250602 -2.8103932 -389.14073 0 1877900 -389.14073 -389.14073 -0.01382858 -0.024478984 -0.15980028 0.14279353 -389.14073 0 1878000 -389.14073 -389.14073 0.043387818 0.086519479 0.0096113872 0.034032589 -389.14073 0 1878065 -389.14073 -389.14073 0.0025392824 0.002611234 0.0028639747 0.0021426384 -389.14073 0 Loop time of 0.36533 on 1 procs for 415 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129149849 -389.140729611 -389.140729611 Force two-norm initial, final = 1.25289 6.18474e-06 Force max component initial, final = 1.15675 3.40107e-06 Final line search alpha, max atom move = 1 3.40107e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27074 | 0.27074 | 0.27074 | 0.0 | 74.11 Neigh | 0.042284 | 0.042284 | 0.042284 | 0.0 | 11.57 Comm | 0.013835 | 0.013835 | 0.013835 | 0.0 | 3.79 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.13 Other | | 0.03792 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14606 ave 14606 max 14606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14606 Ave neighs/atom = 125.914 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878065 -389.26552 -389.26552 -348.68421 -146.36115 -62.566639 -837.12486 -389.26552 0 1878100 -389.27345 -389.27345 15.014997 32.281801 19.539752 -6.776561 -389.27345 0 1878200 -389.27387 -389.27387 -0.3428833 1.5078388 -2.2826293 -0.2538594 -389.27387 0 1878300 -389.27388 -389.27388 -0.14180293 -1.714503 0.11134295 1.1777512 -389.27388 0 1878400 -389.27388 -389.27388 -0.014614815 0.040783297 0.072405901 -0.15703364 -389.27388 0 1878500 -389.27388 -389.27388 -0.00035272459 -0.00087426673 -9.6236352e-05 -8.7670678e-05 -389.27388 0 1878586 -389.27388 -389.27388 -7.5141167e-07 -2.711073e-05 7.6221961e-05 -5.1365467e-05 -389.27388 0 Loop time of 0.475417 on 1 procs for 521 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265515956 -389.273876482 -389.273876482 Force two-norm initial, final = 1.0534 1.50572e-07 Force max component initial, final = 0.994126 9.04708e-08 Final line search alpha, max atom move = 1 9.04708e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36684 | 0.36684 | 0.36684 | 0.0 | 77.16 Neigh | 0.043578 | 0.043578 | 0.043578 | 0.0 | 9.17 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 3.60 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.13 Other | | 0.04717 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878586 -389.38587 -389.38587 -212.86438 19.306905 -3.1960706 -654.70396 -389.38587 0 1878600 -389.39032 -389.39032 -111.27648 -230.81177 -35.55272 -67.464966 -389.39032 0 1878700 -389.39109 -389.39109 4.0607843 9.0398717 -3.00122 6.1437012 -389.39109 0 1878800 -389.39111 -389.39111 -1.3477713 -1.2714022 -1.4496517 -1.32226 -389.39111 0 1878900 -389.39111 -389.39111 -0.085207984 -0.12289402 -0.47814295 0.34541301 -389.39111 0 1879000 -389.39111 -389.39111 0.010532997 -0.34031699 -0.081137378 0.45305336 -389.39111 0 1879100 -389.39111 -389.39111 -0.00038282855 0.00029591397 -0.00064803246 -0.00079636715 -389.39111 0 1879112 -389.39111 -389.39111 1.3291106e-05 8.4063327e-05 3.3808856e-05 -7.7998865e-05 -389.39111 0 Loop time of 0.48643 on 1 procs for 526 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 = -389.385870972 -389.391106044 -389.391106044 Force two-norm initial, final = 0.812641 8.33003e-07 Force max component initial, final = 0.777094 2.15692e-07 Final line search alpha, max atom move = 1 2.15692e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35261 | 0.35261 | 0.35261 | 0.0 | 72.49 Neigh | 0.027702 | 0.027702 | 0.027702 | 0.0 | 5.69 Comm | 0.015891 | 0.015891 | 0.015891 | 0.0 | 3.27 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.13 Other | | 0.08948 | | | 18.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879112 -389.47916 -389.47916 -124.78744 76.449114 31.870508 -482.68194 -389.47916 0 1879200 -389.48216 -389.48216 5.6921859 5.753563 6.4748155 4.8481791 -389.48216 0 1879300 -389.48218 -389.48218 -1.8721719 -1.5900349 -1.393373 -2.6331078 -389.48218 0 1879400 -389.48218 -389.48218 -0.39521897 -0.50065543 -0.42655014 -0.25845134 -389.48218 0 1879500 -389.48218 -389.48218 -0.35525521 -0.50140027 -0.13159126 -0.4327741 -389.48218 0 1879600 -389.48218 -389.48218 -0.27401419 -0.069834181 -0.43850505 -0.31370334 -389.48218 0 1879700 -389.48218 -389.48218 -0.045963684 -0.085538903 -0.041773574 -0.010578575 -389.48218 0 1879800 -389.48218 -389.48218 -0.0087817623 -0.0015733155 -0.0073073841 -0.017464587 -389.48218 0 1879900 -389.48218 -389.48218 -0.00037664106 -0.00025976608 -0.00023565827 -0.00063449882 -389.48218 0 1880000 -389.48218 -389.48218 5.3142132e-07 5.6723997e-07 3.3315328e-07 6.9387071e-07 -389.48218 0 1880100 -389.48218 -389.48218 -4.5526593e-09 -4.6874973e-08 -1.8400824e-08 5.1617819e-08 -389.48218 0 1880200 -389.48218 -389.48218 -9.761081e-10 -1.1379515e-09 -9.4176465e-10 -8.4860818e-10 -389.48218 0 1880202 -389.48218 -389.48218 1.9980712e-09 3.9420399e-09 8.8414426e-10 1.1680294e-09 -389.48218 0 Loop time of 0.91816 on 1 procs for 1090 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479157267 -389.482177054 -389.482177054 Force two-norm initial, final = 0.607873 5.10487e-12 Force max component initial, final = 0.572752 4.67539e-12 Final line search alpha, max atom move = 1 4.67539e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76418 | 0.76418 | 0.76418 | 0.0 | 83.23 Neigh | 0.020611 | 0.020611 | 0.020611 | 0.0 | 2.24 Comm | 0.0315 | 0.0315 | 0.0315 | 0.0 | 3.43 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.03 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.14 Other | | 0.1004 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14730 ave 14730 max 14730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14730 Ave neighs/atom = 126.983 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880202 -389.54144 -389.54144 -77.705907 37.431832 51.910568 -322.46012 -389.54144 0 1880300 -389.54291 -389.54291 -1.0423938 2.5223245 -1.178448 -4.471058 -389.54291 0 1880400 -389.54292 -389.54292 0.057975671 -0.12967759 -0.044813536 0.34841814 -389.54292 0 1880500 -389.54292 -389.54292 -0.0028438226 -0.0015684638 -0.0036932045 -0.0032697994 -389.54292 0 1880523 -389.54292 -389.54292 0.00063935592 -0.0006130991 0.0014489916 0.0010821753 -389.54292 0 Loop time of 0.268137 on 1 procs for 321 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.5414442 -389.542915083 -389.542915083 Force two-norm initial, final = 0.408657 2.33715e-06 Force max component initial, final = 0.382573 1.71878e-06 Final line search alpha, max atom move = 1 1.71878e-06 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20568 | 0.20568 | 0.20568 | 0.0 | 76.71 Neigh | 0.022649 | 0.022649 | 0.022649 | 0.0 | 8.45 Comm | 0.0096722 | 0.0096722 | 0.0096722 | 0.0 | 3.61 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.14 Other | | 0.0297 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14754 ave 14754 max 14754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14754 Ave neighs/atom = 127.19 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880523 -389.57328 -389.57328 -15.409141 29.240641 64.2593 -139.72736 -389.57328 0 1880600 -389.57359 -389.57359 1.3282313 2.0116476 1.2568769 0.71616953 -389.57359 0 1880700 -389.57359 -389.57359 0.75218135 0.3192385 0.98701972 0.95028582 -389.57359 0 1880800 -389.57359 -389.57359 0.70864766 0.71822119 0.94501423 0.46270757 -389.57359 0 1880900 -389.57359 -389.57359 -1.5241396 -1.4125159 -2.8990565 -0.26084641 -389.57359 0 1881000 -389.57359 -389.57359 -0.0044460575 -0.0042029205 -0.0045858509 -0.0045494012 -389.57359 0 1881100 -389.57359 -389.57359 -0.00014975331 -0.0012016204 0.0012491829 -0.00049682242 -389.57359 0 1881200 -389.57359 -389.57359 -0.00052075455 -0.00032457307 -0.00060178361 -0.00063590696 -389.57359 0 1881300 -389.57359 -389.57359 -1.1717927e-06 -1.3158759e-06 -9.8422102e-07 -1.2152812e-06 -389.57359 0 1881400 -389.57359 -389.57359 -6.0207654e-09 -3.4024179e-09 -2.1111644e-09 -1.2548714e-08 -389.57359 0 1881500 -389.57359 -389.57359 8.7420713e-11 1.0159929e-09 1.1911799e-09 -1.9449106e-09 -389.57359 0 1881560 -389.57359 -389.57359 -4.9783763e-09 -3.7338169e-09 -5.8706991e-09 -5.3306128e-09 -389.57359 0 Loop time of 0.894343 on 1 procs for 1037 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 = -389.573283858 -389.573593783 -389.573593783 Force two-norm initial, final = 0.193312 1.04331e-11 Force max component initial, final = 0.165759 6.96362e-12 Final line search alpha, max atom move = 1 6.96362e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7474 | 0.7474 | 0.7474 | 0.0 | 83.57 Neigh | 0.015996 | 0.015996 | 0.015996 | 0.0 | 1.79 Comm | 0.029265 | 0.029265 | 0.029265 | 0.0 | 3.27 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.14 Other | | 0.1002 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 34 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881560 -389.57927 -389.57927 10.449713 -19.062423 59.326016 -8.914454 -389.57927 0 1881600 -389.57927 -389.57927 -0.17576063 -0.26308447 -0.4620569 0.19785948 -389.57927 0 1881700 -389.57927 -389.57927 -0.094789109 -0.1584738 -0.050133842 -0.075759687 -389.57927 0 1881800 -389.57927 -389.57927 -0.035724606 -0.039955679 -0.051856985 -0.015361155 -389.57927 0 1881900 -389.57927 -389.57927 -0.0074898969 -0.0088682744 0.0027721728 -0.016373589 -389.57927 0 1882000 -389.57927 -389.57927 -1.8735195e-06 9.6521938e-05 -0.00013972266 3.7580168e-05 -389.57927 0 1882100 -389.57927 -389.57927 -3.6400267e-07 -3.8538408e-07 -3.1439738e-07 -3.9222657e-07 -389.57927 0 1882154 -389.57927 -389.57927 3.897932e-10 -3.2261919e-10 -8.8625704e-10 2.3782558e-09 -389.57927 0 Loop time of 0.508599 on 1 procs for 594 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.579266033 -389.579270067 -389.579270067 Force two-norm initial, final = 0.0746864 7.56426e-12 Force max component initial, final = 0.0703775 2.8214e-12 Final line search alpha, max atom move = 1 2.8214e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43479 | 0.43479 | 0.43479 | 0.0 | 85.49 Neigh | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.19 Comm | 0.015627 | 0.015627 | 0.015627 | 0.0 | 3.07 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.14 Other | | 0.05634 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882154 -389.56723 -389.56723 -18.663838 -120.48101 39.935227 24.554271 -389.56723 0 1882200 -389.56725 -389.56725 0.13049952 -0.89028888 0.65701756 0.62476989 -389.56725 0 1882300 -389.56725 -389.56725 0.016545962 0.070228336 -0.12825454 0.10766409 -389.56725 0 1882400 -389.56725 -389.56725 0.062591095 0.14558043 0.16033066 -0.11813781 -389.56725 0 1882500 -389.56725 -389.56725 0.061909934 0.11959753 0.047446556 0.018685714 -389.56725 0 1882600 -389.56725 -389.56725 0.0033809847 0.0044890152 0.00026016285 0.0053937761 -389.56725 0 1882700 -389.56725 -389.56725 0.00010428148 0.0003003767 -0.00044294879 0.00045541654 -389.56725 0 1882800 -389.56725 -389.56725 7.3111318e-07 3.7422922e-06 -7.1929041e-06 5.6439514e-06 -389.56725 0 1882900 -389.56725 -389.56725 -2.0669179e-07 -5.4135009e-07 -2.9646499e-07 2.1773971e-07 -389.56725 0 1883000 -389.56725 -389.56725 1.962633e-10 -5.7019778e-10 8.9759249e-10 2.6139518e-10 -389.56725 0 1883034 -389.56725 -389.56725 1.3767049e-10 -5.0558015e-10 -8.5767661e-10 1.7762682e-09 -389.56725 0 Loop time of 0.755896 on 1 procs for 880 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 = -389.567231893 -389.567252153 -389.567252153 Force two-norm initial, final = 0.153503 3.96773e-12 Force max component initial, final = 0.142927 2.10701e-12 Final line search alpha, max atom move = 1 2.10701e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65217 | 0.65217 | 0.65217 | 0.0 | 86.28 Neigh | 0.0023434 | 0.0023434 | 0.0023434 | 0.0 | 0.31 Comm | 0.022298 | 0.022298 | 0.022298 | 0.0 | 2.95 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.03 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.13 Other | | 0.07791 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883034 -389.54338 -389.54338 -54.66434 -202.85742 16.022696 22.841706 -389.54338 0 1883100 -389.54342 -389.54342 0.088999841 0.049273607 0.082344782 0.13538113 -389.54342 0 1883200 -389.54342 -389.54342 0.019153209 0.028907885 -4.5957809e-05 0.028597699 -389.54342 0 1883300 -389.54342 -389.54342 0.00036516496 0.00047294708 0.00066971487 -4.7167078e-05 -389.54342 0 1883400 -389.54342 -389.54342 -2.9033177e-08 5.7328478e-06 -5.6420213e-06 -1.7792604e-07 -389.54342 0 1883500 -389.54342 -389.54342 3.6179659e-09 3.1165269e-10 1.4350368e-08 -3.8081226e-09 -389.54342 0 1883565 -389.54342 -389.54342 7.2375278e-09 6.1585306e-09 6.9369926e-09 8.6170601e-09 -389.54342 0 Loop time of 0.33596 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.543384952 -389.543422645 -389.543422645 Force two-norm initial, final = 0.242997 1.60286e-11 Force max component initial, final = 0.240644 1.02205e-11 Final line search alpha, max atom move = 1 1.02205e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28533 | 0.28533 | 0.28533 | 0.0 | 84.93 Neigh | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.18 Comm | 0.01145 | 0.01145 | 0.01145 | 0.0 | 3.41 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.15 Other | | 0.03799 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 1883565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883565 -389.51366 -389.51366 -57.679271 -218.56698 -4.1206232 49.649789 -389.51366 0 1883600 -389.51371 -389.51371 1.1149061 1.6861809 0.66958847 0.98894893 -389.51371 0 1883700 -389.51371 -389.51371 0.45315449 0.23193854 0.7662208 0.36130413 -389.51371 0 1883800 -389.51371 -389.51371 -0.23910521 -0.49269633 -0.16918422 -0.055435084 -389.51371 0 1883900 -389.51371 -389.51371 -0.025920527 0.23941673 -0.28419955 -0.032978765 -389.51371 0 1884000 -389.51371 -389.51371 0.003189555 0.0047876478 -0.0042407023 0.0090217194 -389.51371 0 1884100 -389.51371 -389.51371 -7.2895731e-05 -0.00010666167 -7.8495321e-05 -3.3530199e-05 -389.51371 0 1884200 -389.51371 -389.51371 -6.4430772e-06 -4.9099414e-06 -4.121322e-06 -1.0297968e-05 -389.51371 0 1884300 -389.51371 -389.51371 7.953044e-09 6.1667874e-07 -1.8455499e-08 -5.7436411e-07 -389.51371 0 1884333 -389.51371 -389.51371 -1.2733953e-08 2.0472568e-08 -3.1863064e-08 -2.6811362e-08 -389.51371 0 Loop time of 0.516041 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.513656265 -389.513713595 -389.513713595 Force two-norm initial, final = 0.26625 1.22601e-10 Force max component initial, final = 0.25926 3.779e-11 Final line search alpha, max atom move = 1 3.779e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43471 | 0.43471 | 0.43471 | 0.0 | 84.24 Neigh | 0.0036769 | 0.0036769 | 0.0036769 | 0.0 | 0.71 Comm | 0.017331 | 0.017331 | 0.017331 | 0.0 | 3.36 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.14 Other | | 0.05942 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884333 -389.51994 -389.51994 -25.35834 -5.6892905 -8.6702739 -61.715456 -389.51994 0 1884400 -389.51999 -389.51999 0.065347023 -0.2273793 0.21945425 0.20396612 -389.51999 0 1884500 -389.51999 -389.51999 0.0019590226 0.010685462 0.040193268 -0.045001662 -389.51999 0 1884600 -389.51999 -389.51999 0.0021078298 0.00066403751 0.0023334079 0.003326044 -389.51999 0 1884700 -389.51999 -389.51999 -0.0008907201 -0.00096346123 -0.00082579596 -0.00088290311 -389.51999 0 1884800 -389.51999 -389.51999 -7.4249408e-08 -5.1033138e-08 -1.1626047e-07 -5.5454616e-08 -389.51999 0 1884900 -389.51999 -389.51999 -4.5182548e-09 2.4396432e-09 -1.0284895e-08 -5.7095124e-09 -389.51999 0 1884967 -389.51999 -389.51999 1.2559156e-09 3.1641811e-09 1.6739255e-09 -1.0703599e-09 -389.51999 0 Loop time of 0.497248 on 1 procs for 634 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.519940604 -389.51999162 -389.51999162 Force two-norm initial, final = 0.0780021 4.73806e-12 Force max component initial, final = 0.0731998 3.75288e-12 Final line search alpha, max atom move = 1 3.75288e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41294 | 0.41294 | 0.41294 | 0.0 | 83.04 Neigh | 0.006109 | 0.006109 | 0.006109 | 0.0 | 1.23 Comm | 0.014382 | 0.014382 | 0.014382 | 0.0 | 2.89 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.13 Other | | 0.06306 | | | 12.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 18 Dangerous builds = 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 : 1884967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884967 -389.48906 -389.48906 -31.27453 -164.25878 -14.082638 84.517831 -389.48906 0 1885000 -389.48914 -389.48914 -3.3380777 -2.9215863 -4.4143095 -2.6783374 -389.48914 0 1885100 -389.48915 -389.48915 -0.29842055 -0.22926158 -0.3299742 -0.33602586 -389.48915 0 1885200 -389.48915 -389.48915 -0.25560294 -0.37322404 -0.131706 -0.26187878 -389.48915 0 1885300 -389.48915 -389.48915 -0.21859283 -0.43198277 0.029634447 -0.25343016 -389.48915 0 1885400 -389.48915 -389.48915 -0.0025297784 -0.0011744231 -0.0052014345 -0.0012134776 -389.48915 0 1885500 -389.48915 -389.48915 -0.00015869349 -0.00021895835 -0.00010936821 -0.0001477539 -389.48915 0 1885600 -389.48915 -389.48915 -1.4034696e-07 -6.4702544e-08 -1.4166768e-07 -2.1467066e-07 -389.48915 0 1885700 -389.48915 -389.48915 -9.0750291e-08 -2.9044023e-08 -1.0335535e-07 -1.398515e-07 -389.48915 0 1885755 -389.48915 -389.48915 -3.2493282e-09 -2.2390922e-08 -7.5508981e-09 2.0193836e-08 -389.48915 0 Loop time of 0.555972 on 1 procs for 788 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489056598 -389.489146133 -389.489146133 Force two-norm initial, final = 0.221352 3.7703e-11 Force max component initial, final = 0.194819 2.65607e-11 Final line search alpha, max atom move = 1 2.65607e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45676 | 0.45676 | 0.45676 | 0.0 | 82.16 Neigh | 0.0063951 | 0.0063951 | 0.0063951 | 0.0 | 1.15 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 3.16 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.14 Other | | 0.07425 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885755 -389.46021 -389.46021 -0.50659301 -80.985 -29.300481 108.7657 -389.46021 0 1885800 -389.4603 -389.4603 -7.3125092 -23.156006 7.2701243 -6.0516461 -389.4603 0 1885900 -389.46031 -389.46031 0.31929476 0.19730602 -0.11827252 0.87885079 -389.46031 0 1886000 -389.46031 -389.46031 0.9643878 1.2059045 0.57313352 1.1141253 -389.46031 0 1886100 -389.46031 -389.46031 0.42539792 0.65249858 0.45318729 0.17050789 -389.46031 0 1886200 -389.46031 -389.46031 -0.2351743 -0.25414695 -0.23103761 -0.22033835 -389.46031 0 1886300 -389.46031 -389.46031 -0.003802018 -0.0081404396 -0.042879578 0.039613963 -389.46031 0 1886364 -389.46031 -389.46031 0.0010261276 0.0026182061 0.0053086012 -0.0048484247 -389.46031 0 Loop time of 0.51559 on 1 procs for 609 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.460207151 -389.460308606 -389.460308606 Force two-norm initial, final = 0.167073 1.8588e-05 Force max component initial, final = 0.128995 6.29636e-06 Final line search alpha, max atom move = 1 6.29636e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43321 | 0.43321 | 0.43321 | 0.0 | 84.02 Neigh | 0.0027406 | 0.0027406 | 0.0027406 | 0.0 | 0.53 Comm | 0.014291 | 0.014291 | 0.014291 | 0.0 | 2.77 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.015822 | 0.015822 | 0.015822 | 0.0 | 3.07 Other | | 0.04941 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886364 -389.43683 -389.43683 30.83198 2.7876646 -35.175946 124.88422 -389.43683 0 1886400 -389.43693 -389.43693 -2.7567616 -2.6488865 0.80236669 -6.4237649 -389.43693 0 1886500 -389.43693 -389.43693 0.44131031 -0.43760822 0.72966476 1.0318744 -389.43693 0 1886600 -389.43694 -389.43694 0.43668553 -0.58054313 1.495542 0.39505769 -389.43694 0 1886700 -389.43694 -389.43694 0.21424585 0.13289808 0.16598208 0.3438574 -389.43694 0 1886800 -389.43694 -389.43694 -0.0013288602 0.020284355 0.019590906 -0.043861841 -389.43694 0 1886900 -389.43694 -389.43694 -0.00017384509 -0.0057095173 -0.0011953436 0.0063833256 -389.43694 0 1887000 -389.43694 -389.43694 5.2141825e-05 4.0473199e-05 5.0814384e-05 6.5137891e-05 -389.43694 0 1887100 -389.43694 -389.43694 1.7874992e-07 -2.0999282e-06 -2.8338008e-06 5.4699787e-06 -389.43694 0 1887200 -389.43694 -389.43694 8.6454691e-09 8.6089142e-09 5.2623835e-09 1.206511e-08 -389.43694 0 1887203 -389.43694 -389.43694 1.8854205e-08 1.6680706e-08 1.8311547e-08 2.1570363e-08 -389.43694 0 Loop time of 0.602667 on 1 procs for 839 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436828486 -389.436936443 -389.436936443 Force two-norm initial, final = 0.156264 4.70026e-11 Force max component initial, final = 0.148111 2.55795e-11 Final line search alpha, max atom move = 1 2.55795e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50053 | 0.50053 | 0.50053 | 0.0 | 83.05 Neigh | 0.01107 | 0.01107 | 0.01107 | 0.0 | 1.84 Comm | 0.020564 | 0.020564 | 0.020564 | 0.0 | 3.41 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.15 Other | | 0.06941 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1887203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887203 -389.41781 -389.41781 43.200042 35.635816 -46.500339 140.46465 -389.41781 0 1887300 -389.41793 -389.41793 -0.47122768 -0.74314348 -0.33884967 -0.33168989 -389.41793 0 1887400 -389.41793 -389.41793 -0.00068785233 0.0009428728 -0.014852894 0.011846464 -389.41793 0 1887500 -389.41793 -389.41793 -0.0012740763 -0.0010837427 -0.001335747 -0.0014027392 -389.41793 0 1887600 -389.41793 -389.41793 -1.6217319e-06 -5.645367e-06 -5.0997518e-06 5.879923e-06 -389.41793 0 1887648 -389.41793 -389.41793 1.4218964e-09 -1.4759344e-09 -4.8465313e-09 1.0588155e-08 -389.41793 0 Loop time of 0.325593 on 1 procs for 445 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417807743 -389.417932158 -389.417932158 Force two-norm initial, final = 0.182185 2.96616e-11 Force max component initial, final = 0.166596 1.25566e-11 Final line search alpha, max atom move = 1 1.25566e-11 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26587 | 0.26587 | 0.26587 | 0.0 | 81.66 Neigh | 0.011365 | 0.011365 | 0.011365 | 0.0 | 3.49 Comm | 0.011225 | 0.011225 | 0.011225 | 0.0 | 3.45 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.14 Other | | 0.03658 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 1887648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887648 -389.40072 -389.40072 69.757026 66.083941 -21.524378 164.71151 -389.40072 0 1887700 -389.40087 -389.40087 -0.042511006 0.078250301 1.5318407 -1.737624 -389.40087 0 1887800 -389.40089 -389.40089 -0.3115303 -0.5332259 0.18984433 -0.59120933 -389.40089 0 1887900 -389.40089 -389.40089 -1.0524199 -1.5289205 -0.12338571 -1.5049535 -389.40089 0 1888000 -389.40089 -389.40089 -0.15024528 -0.96107276 2.4416295 -1.9312926 -389.40089 0 1888100 -389.40089 -389.40089 -0.00050646077 -0.002086871 0.014807717 -0.014240229 -389.40089 0 1888101 -389.40089 -389.40089 0.0019906082 0.0012453469 -0.00060205204 0.0053285297 -389.40089 0 Loop time of 0.494174 on 1 procs for 453 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 = -389.400724037 -389.400886466 -389.400886466 Force two-norm initial, final = 0.213602 1.29819e-05 Force max component initial, final = 0.195365 6.31969e-06 Final line search alpha, max atom move = 1 6.31969e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42156 | 0.42156 | 0.42156 | 0.0 | 85.31 Neigh | 0.011365 | 0.011365 | 0.011365 | 0.0 | 2.30 Comm | 0.026634 | 0.026634 | 0.026634 | 0.0 | 5.39 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.09 Other | | 0.03407 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888101 -389.38462 -389.38462 22.778343 -81.271207 5.5199634 144.08627 -389.38462 0 1888200 -389.38474 -389.38474 -1.5363073 -2.2427297 -1.1105331 -1.2556592 -389.38474 0 1888300 -389.38474 -389.38474 -0.53386123 -0.53870518 -0.53532893 -0.52754957 -389.38474 0 1888400 -389.38474 -389.38474 -0.57670217 -0.48745567 -1.0033475 -0.2393033 -389.38474 0 1888500 -389.38474 -389.38474 0.80453243 1.3631731 1.2206921 -0.17026794 -389.38474 0 1888600 -389.38474 -389.38474 0.57221412 1.2589738 0.096997194 0.36067137 -389.38474 0 1888700 -389.38474 -389.38474 0.17432977 0.31444162 0.003547125 0.20500057 -389.38474 0 1888800 -389.38474 -389.38474 0.065681932 0.093714948 0.072792961 0.030537885 -389.38474 0 1888900 -389.38474 -389.38474 0.015689016 -0.00063327865 0.011189713 0.036510615 -389.38474 0 1889000 -389.38474 -389.38474 4.7214058e-06 1.5983826e-05 -3.0503992e-05 2.8684384e-05 -389.38474 0 1889100 -389.38474 -389.38474 -5.3409416e-08 1.4781967e-07 -2.3755571e-07 -7.0492207e-08 -389.38474 0 1889200 -389.38474 -389.38474 2.2657719e-09 -1.7815881e-08 4.3024661e-09 2.031073e-08 -389.38474 0 1889247 -389.38474 -389.38474 2.6379032e-10 1.8509588e-10 -2.168009e-10 8.2307599e-10 -389.38474 0 Loop time of 0.963192 on 1 procs for 1146 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384617683 -389.384739129 -389.384739129 Force two-norm initial, final = 0.197053 1.17229e-11 Force max component initial, final = 0.170918 2.7563e-12 Final line search alpha, max atom move = 1 2.7563e-12 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80925 | 0.80925 | 0.80925 | 0.0 | 84.02 Neigh | 0.0129 | 0.0129 | 0.0129 | 0.0 | 1.34 Comm | 0.026674 | 0.026674 | 0.026674 | 0.0 | 2.77 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.13 Other | | 0.1129 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889247 -389.37128 -389.37128 59.238359 -39.470697 37.845176 179.3406 -389.37128 0 1889300 -389.37146 -389.37146 -1.9794086 -2.656012 -1.4840077 -1.798206 -389.37146 0 1889400 -389.37147 -389.37147 0.40679954 -0.12197884 0.40169095 0.94068652 -389.37147 0 1889500 -389.37147 -389.37147 0.14963594 -0.22723042 0.71275804 -0.036619803 -389.37147 0 1889600 -389.37147 -389.37147 0.5265155 0.61620049 0.69367496 0.26967105 -389.37147 0 1889700 -389.37147 -389.37147 0.028995151 0.033825035 0.024942345 0.028218073 -389.37147 0 1889748 -389.37147 -389.37147 0.0005430507 -0.00044078916 0.0010683244 0.0010016169 -389.37147 0 Loop time of 0.538162 on 1 procs for 501 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37128366 -389.371470055 -389.371470055 Force two-norm initial, final = 0.22341 1.86228e-06 Force max component initial, final = 0.212745 1.26748e-06 Final line search alpha, max atom move = 1 1.26748e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42984 | 0.42984 | 0.42984 | 0.0 | 79.87 Neigh | 0.019294 | 0.019294 | 0.019294 | 0.0 | 3.59 Comm | 0.012814 | 0.012814 | 0.012814 | 0.0 | 2.38 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.09 Other | | 0.07562 | | | 14.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889748 -389.36428 -389.36428 84.908101 -1.6176586 40.658852 215.68311 -389.36428 0 1889800 -389.36455 -389.36455 6.4375328 7.9955762 8.3784269 2.9385954 -389.36455 0 1889900 -389.36457 -389.36457 -1.155364 -0.50848827 -1.6380077 -1.319596 -389.36457 0 1890000 -389.36457 -389.36457 -0.076058905 0.045484868 -0.29067995 0.017018366 -389.36457 0 1890100 -389.36457 -389.36457 -0.0088117485 -0.082191828 -0.11733 0.17308658 -389.36457 0 1890200 -389.36457 -389.36457 1.6261121e-06 4.5107932e-06 -1.6441259e-05 1.6808802e-05 -389.36457 0 1890300 -389.36457 -389.36457 -1.0845171e-05 -1.1135175e-05 -1.0181057e-05 -1.1219281e-05 -389.36457 0 1890325 -389.36457 -389.36457 -9.8151012e-09 3.2479967e-07 -2.5721309e-07 -9.703189e-08 -389.36457 0 Loop time of 0.517443 on 1 procs for 577 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364284785 -389.364570052 -389.364570052 Force two-norm initial, final = 0.261639 1.05387e-09 Force max component initial, final = 0.255882 3.85414e-10 Final line search alpha, max atom move = 1 3.85414e-10 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4246 | 0.4246 | 0.4246 | 0.0 | 82.06 Neigh | 0.024381 | 0.024381 | 0.024381 | 0.0 | 4.71 Comm | 0.022406 | 0.022406 | 0.022406 | 0.0 | 4.33 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.12 Other | | 0.04533 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14672 ave 14672 max 14672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14672 Ave neighs/atom = 126.483 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890325 -389.36567 -389.36567 120.89968 63.275789 44.064157 255.35908 -389.36567 0 1890400 -389.3661 -389.3661 4.4778226 6.860858 8.8257033 -2.2530936 -389.3661 0 1890500 -389.36611 -389.36611 1.9055177 4.3639402 1.9426025 -0.58998951 -389.36611 0 1890600 -389.36611 -389.36611 1.770045 3.9984027 0.91807319 0.39365915 -389.36611 0 1890700 -389.36611 -389.36611 -3.3532589 -4.9024892 0.16625621 -5.3235438 -389.36611 0 1890800 -389.36611 -389.36611 -0.69736089 -0.510515 -1.2871315 -0.29443613 -389.36611 0 1890900 -389.36611 -389.36611 -0.58631466 -1.0104336 -0.32576834 -0.42274206 -389.36611 0 1891000 -389.36611 -389.36611 -0.07208458 0.082128464 -0.16298766 -0.13539454 -389.36611 0 1891100 -389.36611 -389.36611 0.00018533092 0.00063400691 -5.8692999e-05 -1.9321152e-05 -389.36611 0 1891200 -389.36611 -389.36611 4.1097159e-07 5.7476275e-06 -3.4176327e-06 -1.09708e-06 -389.36611 0 1891300 -389.36611 -389.36611 2.2930444e-09 -6.7339352e-10 -6.6055858e-10 8.2130854e-09 -389.36611 0 1891391 -389.36611 -389.36611 -8.3309565e-09 -5.5940449e-09 8.7925738e-09 -2.8191399e-08 -389.36611 0 Loop time of 0.870569 on 1 procs for 1066 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365672459 -389.366109618 -389.366109618 Force two-norm initial, final = 0.317958 3.59551e-11 Force max component initial, final = 0.302997 3.34467e-11 Final line search alpha, max atom move = 1 3.34467e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72154 | 0.72154 | 0.72154 | 0.0 | 82.88 Neigh | 0.036233 | 0.036233 | 0.036233 | 0.0 | 4.16 Comm | 0.025261 | 0.025261 | 0.025261 | 0.0 | 2.90 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.12 Other | | 0.08627 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891391 -389.37362 -389.37362 176.92458 149.98677 49.224528 331.56245 -389.37362 0 1891400 -389.37407 -389.37407 52.353174 85.446155 136.2783 -64.66493 -389.37407 0 1891500 -389.37454 -389.37454 -1.6363312 -2.6943187 -1.5472258 -0.66744926 -389.37454 0 1891600 -389.37455 -389.37455 -3.2803754 -5.1033216 0.32254576 -5.0603503 -389.37455 0 1891700 -389.37455 -389.37455 -0.89284529 -0.011412086 -1.0232076 -1.6439162 -389.37455 0 1891800 -389.37455 -389.37455 0.60499632 0.90007177 0.48987344 0.42504374 -389.37455 0 1891900 -389.37455 -389.37455 0.026917044 -0.0043621794 -0.098645403 0.18375871 -389.37455 0 1892000 -389.37455 -389.37455 0.00018122777 0.0019172069 0.0016877043 -0.0030612279 -389.37455 0 1892100 -389.37455 -389.37455 3.887514e-07 -5.1965654e-06 -1.2294709e-05 1.8657528e-05 -389.37455 0 1892172 -389.37455 -389.37455 -1.4682057e-07 7.3329335e-07 1.6918443e-06 -2.8655993e-06 -389.37455 0 Loop time of 0.56493 on 1 procs for 781 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373622937 -389.374551817 -389.374551817 Force two-norm initial, final = 0.437981 4.06592e-09 Force max component initial, final = 0.393501 3.40048e-09 Final line search alpha, max atom move = 1 3.40048e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45867 | 0.45867 | 0.45867 | 0.0 | 81.19 Neigh | 0.025466 | 0.025466 | 0.025466 | 0.0 | 4.51 Comm | 0.019414 | 0.019414 | 0.019414 | 0.0 | 3.44 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.14 Other | | 0.06046 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892172 -389.38732 -389.38732 197.91073 188.05437 56.925687 348.75214 -389.38732 0 1892200 -389.38826 -389.38826 -15.44248 -5.2974907 -33.142361 -7.8875874 -389.38826 0 1892300 -389.38844 -389.38844 -10.575832 -7.3427892 -15.692839 -8.6918688 -389.38844 0 1892400 -389.38847 -389.38847 -7.6201299 -9.7501666 -10.271211 -2.8390124 -389.38847 0 1892500 -389.3885 -389.3885 -6.0817469 -7.6619434 -8.3035365 -2.2797606 -389.3885 0 1892600 -389.38853 -389.38853 2.6554546 0.53458101 4.1058102 3.3259727 -389.38853 0 1892700 -389.38853 -389.38853 1.0400968 0.75825207 0.45048835 1.9115499 -389.38853 0 1892800 -389.38853 -389.38853 1.6495499 2.7793239 1.5536132 0.6157125 -389.38853 0 1892900 -389.38853 -389.38853 0.084179681 -0.067306149 0.19722323 0.12262196 -389.38853 0 1893000 -389.38853 -389.38853 0.0030835363 0.0028764692 0.003976358 0.0023977817 -389.38853 0 1893100 -389.38853 -389.38853 2.8777081e-05 2.8182358e-05 3.282473e-05 2.5324156e-05 -389.38853 0 1893200 -389.38853 -389.38853 6.2018319e-08 4.7113996e-08 9.3249757e-08 4.5691203e-08 -389.38853 0 1893262 -389.38853 -389.38853 -6.4789089e-09 1.3999478e-07 2.9969977e-08 -1.8940148e-07 -389.38853 0 Loop time of 0.929421 on 1 procs for 1090 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38731931 -389.388529615 -389.388529615 Force two-norm initial, final = 0.478376 2.9038e-10 Force max component initial, final = 0.414047 2.24837e-10 Final line search alpha, max atom move = 1 2.24837e-10 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72737 | 0.72737 | 0.72737 | 0.0 | 78.26 Neigh | 0.061039 | 0.061039 | 0.061039 | 0.0 | 6.57 Comm | 0.033148 | 0.033148 | 0.033148 | 0.0 | 3.57 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.12 Other | | 0.1065 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14676 ave 14676 max 14676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14676 Ave neighs/atom = 126.517 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893262 -389.40221 -389.40221 114.2866 110.03831 45.995204 186.82629 -389.40221 0 1893300 -389.4025 -389.4025 0.51693253 1.3197999 2.515978 -2.2849804 -389.4025 0 1893400 -389.40253 -389.40253 -0.47180194 -2.452171 -0.19721485 1.23398 -389.40253 0 1893500 -389.40253 -389.40253 -0.49318208 -0.47586543 -1.4927791 0.48909831 -389.40253 0 1893600 -389.40253 -389.40253 -0.064236518 -0.10825136 -0.13760837 0.053150177 -389.40253 0 1893700 -389.40253 -389.40253 -0.048122276 -0.043408934 -0.082223864 -0.018734028 -389.40253 0 1893800 -389.40253 -389.40253 -0.010733657 0.0050288578 -0.031310857 -0.0059189711 -389.40253 0 1893900 -389.40253 -389.40253 -0.0034003066 -0.0029238954 0.00083935364 -0.008116378 -389.40253 0 1894000 -389.40253 -389.40253 0.010979188 0.0095766616 0.011006086 0.012354815 -389.40253 0 1894053 -389.40253 -389.40253 -2.7428181e-06 -1.0126892e-05 1.2706147e-05 -1.0807709e-05 -389.40253 0 Loop time of 0.603669 on 1 procs for 791 steps with 116 atoms 93.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402208508 -389.402532871 -389.402532871 Force two-norm initial, final = 0.264936 1.23349e-07 Force max component initial, final = 0.221891 2.18805e-08 Final line search alpha, max atom move = 1 2.18805e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50585 | 0.50585 | 0.50585 | 0.0 | 83.80 Neigh | 0.014498 | 0.014498 | 0.014498 | 0.0 | 2.40 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 3.19 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.13 Other | | 0.06312 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894053 -389.40974 -389.40974 45.218648 25.958349 43.130798 66.566798 -389.40974 0 1894100 -389.40977 -389.40977 3.0302503 5.3428625 1.2547806 2.4931079 -389.40977 0 1894200 -389.40978 -389.40978 0.43414745 0.37091024 0.48820103 0.44333107 -389.40978 0 1894300 -389.40978 -389.40978 0.37367293 0.42046224 0.24368216 0.45687438 -389.40978 0 1894400 -389.40978 -389.40978 0.068362488 0.074164544 0.049643009 0.081279912 -389.40978 0 1894500 -389.40978 -389.40978 -2.1379485e-05 7.8946056e-05 2.8337403e-05 -0.00017142191 -389.40978 0 1894600 -389.40978 -389.40978 5.2477833e-08 7.4325313e-10 4.8629459e-09 1.518273e-07 -389.40978 0 1894700 -389.40978 -389.40978 2.4409028e-09 -8.4131877e-09 6.9353841e-09 8.8005119e-09 -389.40978 0 1894799 -389.40978 -389.40978 -1.9942933e-09 -1.2862485e-09 -2.3457487e-09 -2.3508827e-09 -389.40978 0 Loop time of 0.57458 on 1 procs for 746 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409735382 -389.409776225 -389.409776225 Force two-norm initial, final = 0.0997701 5.57489e-12 Force max component initial, final = 0.0790767 2.79267e-12 Final line search alpha, max atom move = 1 2.79267e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49512 | 0.49512 | 0.49512 | 0.0 | 86.17 Neigh | 0.0050581 | 0.0050581 | 0.0050581 | 0.0 | 0.88 Comm | 0.017665 | 0.017665 | 0.017665 | 0.0 | 3.07 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.13 Other | | 0.05586 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14692 ave 14692 max 14692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14692 Ave neighs/atom = 126.655 Neighbor list builds = 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 : 1894799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894799 -389.40436 -389.40436 -20.002684 -61.911512 30.957283 -29.053824 -389.40436 0 1894800 -389.40437 -389.40437 25.849 11.428111 44.379655 21.739236 -389.40437 0 1894900 -389.40438 -389.40438 0.6594487 0.71431558 0.4542439 0.80978661 -389.40438 0 1895000 -389.40438 -389.40438 0.010075155 0.017279299 0.01230285 0.00064331564 -389.40438 0 1895100 -389.40438 -389.40438 7.4868939e-05 0.0020108476 0.0027784521 -0.0045646929 -389.40438 0 1895200 -389.40438 -389.40438 3.3961896e-06 0.00048461701 -0.00067354575 0.0001991173 -389.40438 0 1895300 -389.40438 -389.40438 9.6114992e-09 2.3233681e-08 5.1982658e-08 -4.6381841e-08 -389.40438 0 1895400 -389.40438 -389.40438 -5.8097386e-09 -1.2317698e-08 1.2898793e-08 -1.8010311e-08 -389.40438 0 1895419 -389.40438 -389.40438 1.4583904e-09 5.3188235e-09 4.3774142e-10 -1.3813936e-09 -389.40438 0 Loop time of 0.463805 on 1 procs for 620 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404364996 -389.404375812 -389.404375812 Force two-norm initial, final = 0.0892722 7.59698e-12 Force max component initial, final = 0.0735522 6.31913e-12 Final line search alpha, max atom move = 1 6.31913e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4058 | 0.4058 | 0.4058 | 0.0 | 87.49 Neigh | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.20 Comm | 0.012994 | 0.012994 | 0.012994 | 0.0 | 2.80 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.13 Other | | 0.0434 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14690 ave 14690 max 14690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14690 Ave neighs/atom = 126.638 Neighbor list builds = 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 : 1895419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895419 -389.38261 -389.38261 -58.747463 -101.68487 20.100833 -94.658352 -389.38261 0 1895500 -389.38267 -389.38267 1.4039852 1.2730801 2.5558423 0.38303316 -389.38267 0 1895600 -389.38267 -389.38267 0.65601857 1.7680027 0.10755347 0.092499515 -389.38267 0 1895700 -389.38267 -389.38267 0.65087813 -0.06828269 0.46003599 1.5608811 -389.38267 0 1895800 -389.38267 -389.38267 -0.03020543 -0.01121808 -0.068548396 -0.010849816 -389.38267 0 1895900 -389.38267 -389.38267 -0.01001097 -0.013684062 -0.0082160303 -0.0081328163 -389.38267 0 1896000 -389.38267 -389.38267 -2.3130555e-06 6.5056296e-06 -1.1527314e-05 -1.9174825e-06 -389.38267 0 1896100 -389.38267 -389.38267 -7.5022625e-08 -1.0956733e-07 -1.0912503e-06 9.7574974e-07 -389.38267 0 1896200 -389.38267 -389.38267 -1.8670468e-08 1.0876352e-07 -1.0505767e-07 -5.9717251e-08 -389.38267 0 1896281 -389.38267 -389.38267 -2.4022169e-09 -4.0860185e-09 -8.2632748e-09 5.1426427e-09 -389.38267 0 Loop time of 0.632164 on 1 procs for 862 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382610722 -389.382673655 -389.382673655 Force two-norm initial, final = 0.167141 1.39647e-11 Force max component initial, final = 0.1208 9.81473e-12 Final line search alpha, max atom move = 1 9.81473e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52024 | 0.52024 | 0.52024 | 0.0 | 82.30 Neigh | 0.0067885 | 0.0067885 | 0.0067885 | 0.0 | 1.07 Comm | 0.034226 | 0.034226 | 0.034226 | 0.0 | 5.41 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.03 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.12 Other | | 0.07 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896281 -389.3406 -389.3406 -60.856977 -117.03239 2.6772304 -68.215768 -389.3406 0 1896300 -389.34077 -389.34077 3.5685998 3.4840791 3.8219558 3.3997645 -389.34077 0 1896400 -389.34078 -389.34078 0.81206533 0.78483829 0.93878984 0.71256786 -389.34078 0 1896500 -389.34078 -389.34078 0.24591668 0.10173541 1.0931 -0.45708542 -389.34078 0 1896600 -389.34078 -389.34078 0.082837992 0.083748445 0.0087485987 0.15601693 -389.34078 0 1896700 -389.34078 -389.34078 0.00044677378 -0.00053325735 0.00035088178 0.0015226969 -389.34078 0 1896777 -389.34078 -389.34078 0.00086361259 0.00099070122 0.00080472203 0.00079541453 -389.34078 0 Loop time of 0.359134 on 1 procs for 496 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340600142 -389.340776843 -389.340776843 Force two-norm initial, final = 0.168348 1.79966e-06 Force max component initial, final = 0.139019 1.17687e-06 Final line search alpha, max atom move = 1 1.17687e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31284 | 0.31284 | 0.31284 | 0.0 | 87.11 Neigh | 0.0020959 | 0.0020959 | 0.0020959 | 0.0 | 0.58 Comm | 0.010118 | 0.010118 | 0.010118 | 0.0 | 2.82 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.03 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.12 Other | | 0.03353 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14674 ave 14674 max 14674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14674 Ave neighs/atom = 126.5 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 : 1896777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896777 -389.27289 -389.27289 2.4874498 -110.91322 -0.93542027 119.31099 -389.27289 0 1896800 -389.27392 -389.27392 1.3550096 13.944708 0.98303712 -10.862716 -389.27392 0 1896900 -389.27394 -389.27394 -0.075661744 -0.068942378 -0.087965882 -0.070076972 -389.27394 0 1897000 -389.27394 -389.27394 0.00074967363 0.0052280742 -0.0090622426 0.0060831893 -389.27394 0 1897100 -389.27394 -389.27394 3.4739119e-05 0.00041197603 -0.00061509191 0.00030733323 -389.27394 0 1897179 -389.27394 -389.27394 2.6378633e-07 -4.030044e-07 8.1405814e-07 3.8030525e-07 -389.27394 0 Loop time of 0.368271 on 1 procs for 402 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 = -389.272888203 -389.273943275 -389.273943275 Force two-norm initial, final = 0.228926 3.96873e-09 Force max component initial, final = 0.141714 9.66846e-10 Final line search alpha, max atom move = 1 9.66846e-10 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29052 | 0.29052 | 0.29052 | 0.0 | 78.89 Neigh | 0.027304 | 0.027304 | 0.027304 | 0.0 | 7.41 Comm | 0.021508 | 0.021508 | 0.021508 | 0.0 | 5.84 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.11 Other | | 0.02845 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14642 ave 14642 max 14642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14642 Ave neighs/atom = 126.224 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897179 -389.18117 -389.18117 106.53684 -23.267579 17.774333 325.10378 -389.18117 0 1897200 -389.18391 -389.18391 -91.163549 -81.955332 -163.36421 -28.171103 -389.18391 0 1897300 -389.18409 -389.18409 -1.2497436 -2.04706 -2.870005 1.1678343 -389.18409 0 1897400 -389.18409 -389.18409 0.38382098 0.64216496 0.31537996 0.19391801 -389.18409 0 1897500 -389.18409 -389.18409 0.43002808 0.96866198 0.27609123 0.045331033 -389.18409 0 1897600 -389.18409 -389.18409 -0.045789707 -0.028867787 -0.069361979 -0.039139355 -389.18409 0 1897700 -389.18409 -389.18409 3.1364225e-05 7.0214147e-05 5.0074967e-05 -2.619644e-05 -389.18409 0 1897800 -389.18409 -389.18409 -2.9788404e-06 -3.688165e-06 -2.5699251e-06 -2.6784312e-06 -389.18409 0 1897900 -389.18409 -389.18409 -1.0830166e-09 2.3821598e-10 -9.5573052e-09 6.0700395e-09 -389.18409 0 1897965 -389.18409 -389.18409 -3.3405899e-09 -5.9779736e-09 -3.440599e-10 -3.6997362e-09 -389.18409 0 Loop time of 0.510792 on 1 procs for 786 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181167487 -389.184092924 -389.184092924 Force two-norm initial, final = 0.434932 1.10303e-11 Force max component initial, final = 0.386158 7.10381e-12 Final line search alpha, max atom move = 1 7.10381e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42356 | 0.42356 | 0.42356 | 0.0 | 82.92 Neigh | 0.017334 | 0.017334 | 0.017334 | 0.0 | 3.39 Comm | 0.016905 | 0.016905 | 0.016905 | 0.0 | 3.31 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.04 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.14 Other | | 0.05208 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1897965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897965 -389.07354 -389.07354 254.22452 151.59818 66.175611 544.89977 -389.07354 0 1898000 -389.07901 -389.07901 6.8138665 6.5222601 14.46198 -0.54264036 -389.07901 0 1898100 -389.07921 -389.07921 2.067675 -0.13979731 4.7493118 1.5935104 -389.07921 0 1898200 -389.07921 -389.07921 1.1291145 1.588346 1.5531949 0.24580257 -389.07921 0 1898300 -389.07921 -389.07921 0.80940097 0.39413401 1.3051523 0.72891656 -389.07921 0 1898400 -389.07921 -389.07921 -0.92767173 -0.47259564 -1.4563473 -0.85407227 -389.07921 0 1898500 -389.07921 -389.07921 -0.35836964 -0.43280929 -0.3676464 -0.27465323 -389.07921 0 1898600 -389.07921 -389.07921 -0.1688939 -0.16307772 -0.11334441 -0.23025956 -389.07921 0 1898700 -389.07921 -389.07921 -0.0038682697 -0.0079733174 0.0050488376 -0.0086803293 -389.07921 0 1898800 -389.07921 -389.07921 -0.0011424965 -0.0011601821 -0.0012721102 -0.00099519723 -389.07921 0 1898900 -389.07921 -389.07921 -0.0010600406 -0.0001564989 -0.00078769759 -0.0022359254 -389.07921 0 1899000 -389.07921 -389.07921 -0.00039324986 0.00052130378 -0.0017414323 4.0378927e-05 -389.07921 0 1899020 -389.07921 -389.07921 -3.4864859e-07 0.00028687851 -0.00041827128 0.00013034683 -389.07921 0 Loop time of 0.868633 on 1 procs for 1055 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073535187 -389.079214951 -389.079214951 Force two-norm initial, final = 0.727511 7.14549e-07 Force max component initial, final = 0.647362 4.97085e-07 Final line search alpha, max atom move = 1 4.97085e-07 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70631 | 0.70631 | 0.70631 | 0.0 | 81.31 Neigh | 0.040266 | 0.040266 | 0.040266 | 0.0 | 4.64 Comm | 0.02397 | 0.02397 | 0.02397 | 0.0 | 2.76 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.03 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.11 Other | | 0.09687 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14657 ave 14657 max 14657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14657 Ave neighs/atom = 126.353 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899020 -388.96039 -388.96039 348.03178 272.16063 93.072847 678.86187 -388.96039 0 1899100 -388.96808 -388.96808 9.3307769 17.834123 38.638919 -28.480711 -388.96808 0 1899200 -388.96811 -388.96811 -0.34177012 -0.33777215 -0.52419065 -0.16334756 -388.96811 0 1899300 -388.96811 -388.96811 -0.50123206 0.18516919 -0.56382128 -1.1250441 -388.96811 0 1899400 -388.96811 -388.96811 -1.3766132 -1.77659 -1.1751267 -1.178123 -388.96811 0 1899500 -388.96811 -388.96811 0.00036340029 0.0025318859 -0.00082481981 -0.00061686518 -388.96811 0 1899600 -388.96811 -388.96811 4.5936719e-05 -0.00017170678 0.00011245435 0.00019706258 -388.96811 0 1899700 -388.96811 -388.96811 5.0975098e-08 9.4102488e-07 6.2213034e-08 -8.5031262e-07 -388.96811 0 1899701 -388.96811 -388.96811 -9.0527868e-06 -7.7218143e-06 -1.0600187e-05 -8.836359e-06 -388.96811 0 Loop time of 0.565486 on 1 procs for 681 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.96039246 -388.968110785 -388.968110785 Force two-norm initial, final = 0.929843 1.88157e-08 Force max component initial, final = 0.806861 1.26048e-08 Final line search alpha, max atom move = 1 1.26048e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46257 | 0.46257 | 0.46257 | 0.0 | 81.80 Neigh | 0.023737 | 0.023737 | 0.023737 | 0.0 | 4.20 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 2.92 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.12 Other | | 0.06185 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899701 -388.84789 -388.84789 404.59904 317.08964 121.7827 774.92479 -388.84789 0 1899800 -388.8576 -388.8576 -7.5347695 -8.8125259 -7.6373928 -6.1543896 -388.8576 0 1899900 -388.85762 -388.85762 1.0314827 0.7739663 1.1185469 1.2019348 -388.85762 0 1900000 -388.85763 -388.85763 1.0192708 2.2184567 0.32218333 0.51717244 -388.85763 0 1900100 -388.85764 -388.85764 -1.6550065 -2.0457054 -1.6583366 -1.2609775 -388.85764 0 1900200 -388.85764 -388.85764 -0.0040244871 0.027963172 -0.019515062 -0.020521571 -388.85764 0 1900300 -388.85764 -388.85764 -0.00030875929 -0.00050164043 0.0049098212 -0.0053344586 -388.85764 0 1900400 -388.85764 -388.85764 -8.9625581e-06 0.00010006001 9.0895374e-06 -0.00013603722 -388.85764 0 1900435 -388.85764 -388.85764 1.1459576e-06 -7.5533659e-07 1.9748131e-06 2.2183962e-06 -388.85764 0 Loop time of 1.11449 on 1 procs for 734 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 = -388.847887675 -388.857640184 -388.857640184 Force two-norm initial, final = 1.05997 9.44739e-09 Force max component initial, final = 0.921545 2.63827e-09 Final line search alpha, max atom move = 1 2.63827e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88287 | 0.88287 | 0.88287 | 0.0 | 79.22 Neigh | 0.040667 | 0.040667 | 0.040667 | 0.0 | 3.65 Comm | 0.034841 | 0.034841 | 0.034841 | 0.0 | 3.13 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.020365 | 0.020365 | 0.020365 | 0.0 | 1.83 Other | | 0.1356 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14641 Ave neighs/atom = 126.216 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900435 -388.74347 -388.74347 431.50261 340.81444 142.5371 811.15627 -388.74347 0 1900500 -388.75406 -388.75406 11.710527 25.033079 -0.63561352 10.734115 -388.75406 0 1900600 -388.75435 -388.75435 6.1777835 13.738988 -0.47513256 5.2694948 -388.75435 0 1900700 -388.75444 -388.75444 3.1960208 3.4932531 3.4238842 2.670925 -388.75444 0 1900800 -388.75445 -388.75445 0.5261071 0.79797132 0.55934787 0.22100212 -388.75445 0 1900900 -388.75445 -388.75445 0.42218166 0.42402343 0.47216291 0.37035864 -388.75445 0 1901000 -388.75445 -388.75445 0.087235309 0.17020447 0.10895983 -0.017458371 -388.75445 0 1901100 -388.75445 -388.75445 0.0045666786 -0.0056253336 -0.015102585 0.034427954 -388.75445 0 1901200 -388.75445 -388.75445 0.00010645938 0.00028974269 0.00029228242 -0.00026264697 -388.75445 0 1901300 -388.75445 -388.75445 3.8296207e-06 1.9881363e-06 2.0893128e-06 7.411413e-06 -388.75445 0 1901400 -388.75445 -388.75445 1.0413866e-08 2.68817e-08 -2.4247061e-08 2.8606958e-08 -388.75445 0 1901439 -388.75445 -388.75445 -7.4661029e-09 1.1368665e-08 -3.2255395e-08 -1.5115786e-09 -388.75445 0 Loop time of 1.08545 on 1 procs for 1004 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 = -388.743466265 -388.754445887 -388.754445887 Force two-norm initial, final = 1.11202 4.21315e-11 Force max component initial, final = 0.965303 3.84129e-11 Final line search alpha, max atom move = 1 3.84129e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82458 | 0.82458 | 0.82458 | 0.0 | 75.97 Neigh | 0.10398 | 0.10398 | 0.10398 | 0.0 | 9.58 Comm | 0.044622 | 0.044622 | 0.044622 | 0.0 | 4.11 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.10 Other | | 0.111 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14604 ave 14604 max 14604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14604 Ave neighs/atom = 125.897 Neighbor list builds = 186 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901439 -388.65117 -388.65117 433.9316 345.1208 162.18974 794.48427 -388.65117 0 1901500 -388.66304 -388.66304 75.52653 30.604959 159.73099 36.243638 -388.66304 0 1901600 -388.66353 -388.66353 -0.860003 2.9664394 2.523471 -8.0699194 -388.66353 0 1901700 -388.66354 -388.66354 0.38611915 1.1015945 -0.52067677 0.57743966 -388.66354 0 1901800 -388.66354 -388.66354 0.015011054 0.063631103 -0.12610751 0.10750957 -388.66354 0 1901900 -388.66354 -388.66354 0.026429362 0.033524924 0.043972936 0.0017902245 -388.66354 0 1902000 -388.66354 -388.66354 0.1893349 0.28228927 0.19311902 0.092596411 -388.66354 0 1902100 -388.66354 -388.66354 0.0067397062 0.0054203093 0.016370346 -0.0015715369 -388.66354 0 1902105 -388.66354 -388.66354 -0.027406039 -0.035906534 -0.061839448 0.015527867 -388.66354 0 Loop time of 0.563896 on 1 procs for 666 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651172474 -388.663539836 -388.663539836 Force two-norm initial, final = 1.09594 9.05488e-05 Force max component initial, final = 0.946216 7.37193e-05 Final line search alpha, max atom move = 1 7.37193e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42192 | 0.42192 | 0.42192 | 0.0 | 74.82 Neigh | 0.05309 | 0.05309 | 0.05309 | 0.0 | 9.41 Comm | 0.019489 | 0.019489 | 0.019489 | 0.0 | 3.46 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.12 Other | | 0.06856 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14588 ave 14588 max 14588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14588 Ave neighs/atom = 125.759 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902105 -388.58121 -388.58121 460.19524 394.56801 202.95817 783.05955 -388.58121 0 1902200 -388.59846 -388.59846 17.814868 29.7654 3.7200266 19.959178 -388.59846 0 1902300 -388.59849 -388.59849 1.5239967 1.2290109 3.5700518 -0.22707266 -388.59849 0 1902400 -388.5985 -388.5985 2.0271789 6.3269191 -0.19375636 -0.051626178 -388.5985 0 1902500 -388.59851 -388.59851 1.5496157 1.4315002 1.4983414 1.7190054 -388.59851 0 1902600 -388.59851 -388.59851 0.00016374936 0.0017971983 -0.030459339 0.029153388 -388.59851 0 1902700 -388.59851 -388.59851 0.00048889541 -0.0073550815 0.0022882797 0.0065334879 -388.59851 0 1902800 -388.59851 -388.59851 0.0033057439 0.023435084 -0.030147686 0.016629834 -388.59851 0 1902900 -388.59851 -388.59851 0.0010678575 0.0017680456 0.0018147821 -0.00037925506 -388.59851 0 1903000 -388.59851 -388.59851 -9.3760972e-06 5.0224219e-06 -2.6421634e-05 -6.7290798e-06 -388.59851 0 1903100 -388.59851 -388.59851 3.8808965e-08 3.3281805e-08 5.6600573e-08 2.6544518e-08 -388.59851 0 1903200 -388.59851 -388.59851 -2.251682e-09 1.807824e-09 -1.4272744e-08 5.7098741e-09 -388.59851 0 1903270 -388.59851 -388.59851 -5.6867891e-10 -2.9531241e-09 9.1378999e-11 1.1557084e-09 -388.59851 0 Loop time of 1.4199 on 1 procs for 1165 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.581210744 -388.598509985 -388.598509985 Force two-norm initial, final = 1.11227 5.332e-12 Force max component initial, final = 0.933523 3.52652e-12 Final line search alpha, max atom move = 1 3.52652e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 84.21 Neigh | 0.044024 | 0.044024 | 0.044024 | 0.0 | 3.10 Comm | 0.044444 | 0.044444 | 0.044444 | 0.0 | 3.13 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.07 Other | | 0.1345 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3414 ave 3414 max 3414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14540 ave 14540 max 14540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14540 Ave neighs/atom = 125.345 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903270 -388.5539 -388.5539 431.1614 438.96934 179.79996 674.71489 -388.5539 0 1903300 -388.57084 -388.57084 1.4289334 86.586572 37.298493 -119.59827 -388.57084 0 1903400 -388.57577 -388.57577 -12.420967 -38.044458 5.1213645 -4.3398082 -388.57577 0 1903500 -388.57588 -388.57588 -2.174743 -1.1487518 -1.4165523 -3.9589248 -388.57588 0 1903600 -388.57589 -388.57589 -1.7651778 -0.75472142 -1.0704803 -3.4703319 -388.57589 0 1903700 -388.57589 -388.57589 0.78798775 -0.34392074 1.2022735 1.5056105 -388.57589 0 1903800 -388.57589 -388.57589 0.10979635 0.21902203 0.094307096 0.016059929 -388.57589 0 1903900 -388.57589 -388.57589 0.0070426847 0.0099767059 0.0058490117 0.0053023367 -388.57589 0 1904000 -388.57589 -388.57589 -1.9542837e-05 0.00017043843 -0.00015029076 -7.8776178e-05 -388.57589 0 1904100 -388.57589 -388.57589 0.00023783848 0.0002943222 0.00019523603 0.00022395721 -388.57589 0 1904101 -388.57589 -388.57589 -7.6734625e-06 4.2607672e-05 -5.4317919e-05 -1.1310141e-05 -388.57589 0 Loop time of 0.618419 on 1 procs for 831 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.553904617 -388.575893513 -388.575893513 Force two-norm initial, final = 1.01121 9.02588e-08 Force max component initial, final = 0.805614 6.50235e-08 Final line search alpha, max atom move = 1 6.50235e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47428 | 0.47428 | 0.47428 | 0.0 | 76.69 Neigh | 0.068325 | 0.068325 | 0.068325 | 0.0 | 11.05 Comm | 0.019698 | 0.019698 | 0.019698 | 0.0 | 3.19 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.12 Other | | 0.05523 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14472 ave 14472 max 14472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14472 Ave neighs/atom = 124.759 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904101 -388.57556 -388.57556 436.11313 499.12901 146.83148 662.37889 -388.57556 0 1904200 -388.58836 -388.58836 7.8789874 34.13668 -10.096665 -0.40305287 -388.58836 0 1904300 -388.58852 -388.58852 0.18064063 1.115542 0.17720468 -0.75082475 -388.58852 0 1904400 -388.58853 -388.58853 0.16257658 0.28180397 0.045491943 0.16043381 -388.58853 0 1904500 -388.58853 -388.58853 0.56817798 0.83175814 0.3205201 0.5522557 -388.58853 0 1904600 -388.58853 -388.58853 0.028765641 0.019060541 0.06271481 0.0045215723 -388.58853 0 1904700 -388.58853 -388.58853 0.2076351 -0.14146498 0.26063771 0.50373256 -388.58853 0 1904800 -388.58853 -388.58853 0.30220268 0.44341377 0.32563712 0.13755715 -388.58853 0 1904900 -388.58853 -388.58853 -0.0042361733 -0.0009067491 -0.0044482305 -0.0073535403 -388.58853 0 1905000 -388.58853 -388.58853 -0.00023145778 5.3490573e-05 -0.00042951841 -0.00031834552 -388.58853 0 1905100 -388.58853 -388.58853 -1.6640043e-06 -2.2877281e-06 -1.8876712e-06 -8.1661349e-07 -388.58853 0 1905192 -388.58853 -388.58853 1.9826115e-08 1.3153227e-07 1.8349813e-07 -2.5555206e-07 -388.58853 0 Loop time of 1.34769 on 1 procs for 1091 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.575556861 -388.588527118 -388.588527118 Force two-norm initial, final = 1.02615 4.09388e-10 Force max component initial, final = 0.79266 3.05865e-10 Final line search alpha, max atom move = 1 3.05865e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 84.14 Neigh | 0.033487 | 0.033487 | 0.033487 | 0.0 | 2.48 Comm | 0.037271 | 0.037271 | 0.037271 | 0.0 | 2.77 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.08 Other | | 0.1417 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 99 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905192 -388.60732 -388.60732 316.334 389.66786 69.158661 490.17547 -388.60732 0 1905200 -388.61022 -388.61022 -84.739926 -242.82906 -108.47093 97.080213 -388.61022 0 1905300 -388.61201 -388.61201 -4.010158 3.8496822 -38.377278 22.497122 -388.61201 0 1905400 -388.61222 -388.61222 2.2011204 3.6324 3.8083839 -0.83742282 -388.61222 0 1905500 -388.61222 -388.61222 -0.014760387 0.08453257 -0.017316674 -0.11149706 -388.61222 0 1905600 -388.61222 -388.61222 0.0065266559 0.023757183 -0.0026797427 -0.0014974729 -388.61222 0 1905700 -388.61222 -388.61222 0.0002214262 0.00022471012 0.00024425067 0.00019531782 -388.61222 0 1905800 -388.61222 -388.61222 8.8430238e-06 2.1470625e-06 1.1946978e-05 1.2435031e-05 -388.61222 0 1905900 -388.61222 -388.61222 -2.6155933e-08 -4.9003616e-09 -4.1453628e-08 -3.211381e-08 -388.61222 0 1906000 -388.61222 -388.61222 -8.1870498e-10 -8.9475999e-11 -5.9051701e-09 3.5385312e-09 -388.61222 0 1906100 -388.61222 -388.61222 3.2930816e-09 7.4532742e-09 3.7465473e-09 -1.3205768e-09 -388.61222 0 1906183 -388.61222 -388.61222 2.8112255e-10 1.3703755e-09 1.4063493e-09 -1.9333572e-09 -388.61222 0 Loop time of 1.03617 on 1 procs for 991 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607318278 -388.612220959 -388.612220959 Force two-norm initial, final = 0.765617 3.77028e-12 Force max component initial, final = 0.587475 2.31744e-12 Final line search alpha, max atom move = 1 2.31744e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72768 | 0.72768 | 0.72768 | 0.0 | 70.23 Neigh | 0.154 | 0.154 | 0.154 | 0.0 | 14.86 Comm | 0.042008 | 0.042008 | 0.042008 | 0.0 | 4.05 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.1113 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 156 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906183 -388.63154 -388.63154 179.30506 225.94218 51.008576 260.96441 -388.63154 0 1906200 -388.63249 -388.63249 -23.644854 -15.466477 -24.587038 -30.881048 -388.63249 0 1906300 -388.63273 -388.63273 22.401818 18.825725 31.021181 17.358547 -388.63273 0 1906400 -388.63274 -388.63274 0.62319152 0.75886365 0.5279129 0.58279802 -388.63274 0 1906500 -388.63274 -388.63274 0.051592863 0.52157329 -0.73123226 0.36443756 -388.63274 0 1906600 -388.63274 -388.63274 0.27902301 0.29146643 0.39332055 0.15228205 -388.63274 0 1906700 -388.63274 -388.63274 0.006742808 0.058016879 0.002613974 -0.040402429 -388.63274 0 1906800 -388.63274 -388.63274 0.0019071638 0.040665863 -0.02483849 -0.010105881 -388.63274 0 1906900 -388.63274 -388.63274 -0.0060025143 -0.021821827 0.00085840105 0.0029558834 -388.63274 0 1907000 -388.63274 -388.63274 -0.00020254875 -0.00026102762 -0.00023484702 -0.00011177162 -388.63274 0 1907100 -388.63274 -388.63274 -1.3875956e-06 -4.7869561e-06 2.3849168e-06 -1.7607476e-06 -388.63274 0 1907200 -388.63274 -388.63274 -3.7728234e-07 -4.0041113e-07 -4.0856835e-07 -3.2286753e-07 -388.63274 0 1907246 -388.63274 -388.63274 3.9200497e-09 -1.674514e-08 3.011896e-08 -1.6136704e-09 -388.63274 0 Loop time of 1.316 on 1 procs for 1063 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.631538962 -388.63273679 -388.63273679 Force two-norm initial, final = 0.424389 4.76072e-11 Force max component initial, final = 0.313045 3.61476e-11 Final line search alpha, max atom move = 1 3.61476e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0577 | 1.0577 | 1.0577 | 0.0 | 80.37 Neigh | 0.071271 | 0.071271 | 0.071271 | 0.0 | 5.42 Comm | 0.035754 | 0.035754 | 0.035754 | 0.0 | 2.72 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.07 Other | | 0.1501 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907246 -388.64299 -388.64299 76.90046 92.532097 25.772439 112.39684 -388.64299 0 1907300 -388.6432 -388.6432 1.713328 0.19791998 6.7612283 -1.8191644 -388.6432 0 1907400 -388.64321 -388.64321 -2.620067 -3.9107953 -4.806233 0.85682723 -388.64321 0 1907500 -388.64321 -388.64321 -0.70973679 -1.3664771 -0.80598277 0.043249525 -388.64321 0 1907600 -388.64321 -388.64321 -0.18956695 -0.36271073 -0.19958666 -0.0064034698 -388.64321 0 1907700 -388.64321 -388.64321 6.1486516e-05 -0.0016160681 -0.001650667 0.0034511946 -388.64321 0 1907800 -388.64321 -388.64321 -0.0001585121 -0.00010227835 -6.5509448e-05 -0.00030774849 -388.64321 0 1907900 -388.64321 -388.64321 8.8550924e-06 8.6309283e-06 9.1907409e-06 8.7436079e-06 -388.64321 0 1908000 -388.64321 -388.64321 1.0602524e-07 1.2487862e-07 1.0906156e-07 8.4135546e-08 -388.64321 0 1908100 -388.64321 -388.64321 2.6381318e-08 1.2780568e-08 1.6666703e-08 4.9696682e-08 -388.64321 0 1908138 -388.64321 -388.64321 2.0463871e-09 1.7068017e-09 2.1875259e-09 2.2448337e-09 -388.64321 0 Loop time of 1.17289 on 1 procs for 892 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 = -388.642986937 -388.643207757 -388.643207757 Force two-norm initial, final = 0.180009 6.26656e-12 Force max component initial, final = 0.134883 2.69408e-12 Final line search alpha, max atom move = 1 2.69408e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99987 | 0.99987 | 0.99987 | 0.0 | 85.25 Neigh | 0.040207 | 0.040207 | 0.040207 | 0.0 | 3.43 Comm | 0.019713 | 0.019713 | 0.019713 | 0.0 | 1.68 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.07 Other | | 0.1121 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908138 -388.64247 -388.64247 -5.3879428 -6.50351 -1.839869 -7.8204493 -388.64247 0 1908200 -388.64247 -388.64247 -0.10288248 -0.3744557 -0.053229518 0.11903778 -388.64247 0 1908300 -388.64247 -388.64247 -0.013642274 -0.0042585565 -0.033518754 -0.0031495115 -388.64247 0 1908400 -388.64247 -388.64247 -0.0012229328 0.0010966477 -0.0027759205 -0.0019895256 -388.64247 0 1908500 -388.64247 -388.64247 9.3467121e-07 4.4341507e-07 9.2896819e-07 1.4316304e-06 -388.64247 0 1908600 -388.64247 -388.64247 1.2790749e-07 1.3219715e-07 1.0921281e-07 1.4231249e-07 -388.64247 0 1908665 -388.64247 -388.64247 -1.572959e-08 -9.5753525e-09 -2.3037899e-08 -1.4575519e-08 -388.64247 0 Loop time of 0.446958 on 1 procs for 527 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 = -388.642473254 -388.642474306 -388.642474306 Force two-norm initial, final = 0.0125815 3.63031e-11 Force max component initial, final = 0.0093867 2.76515e-11 Final line search alpha, max atom move = 1 2.76515e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39177 | 0.39177 | 0.39177 | 0.0 | 87.65 Neigh | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.21 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 3.36 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.11 Other | | 0.03866 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908665 -388.63032 -388.63032 -88.305174 -106.91875 -29.905506 -128.09126 -388.63032 0 1908700 -388.63056 -388.63056 10.217133 16.129207 1.5375828 12.98461 -388.63056 0 1908800 -388.6306 -388.6306 0.39525403 -0.084938708 0.83318563 0.43751517 -388.6306 0 1908900 -388.6306 -388.6306 0.17282528 0.026254367 0.41794693 0.07427453 -388.6306 0 1909000 -388.6306 -388.6306 0.075954219 0.012665692 0.11350558 0.10169138 -388.6306 0 1909100 -388.6306 -388.6306 0.00041232606 -0.00023214245 4.7763525e-05 0.0014213571 -388.6306 0 1909200 -388.6306 -388.6306 0.001031148 0.00081020021 0.0010608207 0.0012224232 -388.6306 0 1909300 -388.6306 -388.6306 1.5570309e-07 5.7042098e-07 1.9621756e-07 -2.9952928e-07 -388.6306 0 1909380 -388.6306 -388.6306 1.6509583e-09 -2.4990818e-09 9.2378431e-09 -1.7858863e-09 -388.6306 0 Loop time of 0.501822 on 1 procs for 715 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630315935 -388.630600863 -388.630600863 Force two-norm initial, final = 0.206338 2.26907e-11 Force max component initial, final = 0.153743 1.10852e-11 Final line search alpha, max atom move = 1 1.10852e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42067 | 0.42067 | 0.42067 | 0.0 | 83.83 Neigh | 0.012249 | 0.012249 | 0.012249 | 0.0 | 2.44 Comm | 0.016389 | 0.016389 | 0.016389 | 0.0 | 3.27 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.14 Other | | 0.05171 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1909380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909380 -388.60777 -388.60777 -186.15937 -240.23159 -55.251988 -262.99454 -388.60777 0 1909400 -388.60878 -388.60878 1.450424 -34.447118 -13.894877 52.693267 -388.60878 0 1909500 -388.60908 -388.60908 -0.74479127 -0.42259101 -0.95750572 -0.85427706 -388.60908 0 1909600 -388.60908 -388.60908 -0.31170371 -1.0417108 0.38070044 -0.27410077 -388.60908 0 1909700 -388.60908 -388.60908 -0.26051873 -0.41728643 -0.11282411 -0.25144565 -388.60908 0 1909800 -388.60908 -388.60908 -5.6357494e-05 -0.0009992672 0.0038013357 -0.002971141 -388.60908 0 1909900 -388.60908 -388.60908 -0.00028592509 -0.00041190501 -0.00023338641 -0.00021248385 -388.60908 0 1909968 -388.60908 -388.60908 3.0452962e-05 3.104791e-05 9.2916253e-06 5.1019349e-05 -388.60908 0 Loop time of 0.512043 on 1 procs for 588 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 = -388.607769214 -388.609076127 -388.609076127 Force two-norm initial, final = 0.438476 7.26549e-08 Force max component initial, final = 0.315599 6.1216e-08 Final line search alpha, max atom move = 1 6.1216e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41409 | 0.41409 | 0.41409 | 0.0 | 80.87 Neigh | 0.01263 | 0.01263 | 0.01263 | 0.0 | 2.47 Comm | 0.012827 | 0.012827 | 0.012827 | 0.0 | 2.51 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.11 Other | | 0.07182 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 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 : 1909968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909968 -388.58056 -388.58056 -281.24521 -380.76602 -72.476832 -390.49278 -388.58056 0 1910000 -388.58362 -388.58362 -17.749849 -10.621014 -12.085095 -30.54344 -388.58362 0 1910100 -388.58431 -388.58431 -2.8966779 9.9323581 -6.3198999 -12.302492 -388.58431 0 1910200 -388.58436 -388.58436 -4.2362185 0.64624515 -6.2631902 -7.0917104 -388.58436 0 1910300 -388.58436 -388.58436 -2.5057857 0.14832672 -4.2160331 -3.4496509 -388.58436 0 1910400 -388.58437 -388.58437 -0.042243693 0.036159356 -0.10173994 -0.061150495 -388.58437 0 1910500 -388.58437 -388.58437 -0.11440152 -0.079162521 -0.15460379 -0.10943827 -388.58437 0 1910600 -388.58437 -388.58437 -0.0078966869 -0.02070316 0.010900843 -0.013887744 -388.58437 0 1910700 -388.58437 -388.58437 0.00015862371 0.001185142 -0.0011050279 0.00039575701 -388.58437 0 1910800 -388.58437 -388.58437 7.8409966e-06 9.9943975e-06 9.4203904e-06 4.108202e-06 -388.58437 0 1910900 -388.58437 -388.58437 -1.7799822e-09 1.0273961e-09 -2.8686395e-09 -3.4987031e-09 -388.58437 0 1910921 -388.58437 -388.58437 -1.1991932e-08 -1.3979796e-08 -1.3218707e-08 -8.7772915e-09 -388.58437 0 Loop time of 0.648671 on 1 procs for 953 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.580556083 -388.584367356 -388.584367356 Force two-norm initial, final = 0.668889 2.84887e-11 Force max component initial, final = 0.468391 1.67598e-11 Final line search alpha, max atom move = 1 1.67598e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52136 | 0.52136 | 0.52136 | 0.0 | 80.37 Neigh | 0.036642 | 0.036642 | 0.036642 | 0.0 | 5.65 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 3.47 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.14 Other | | 0.0671 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14456 ave 14456 max 14456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14456 Ave neighs/atom = 124.621 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1910921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910921 -388.5605 -388.5605 -389.0528 -466.87562 -139.82481 -560.45796 -388.5605 0 1911000 -388.57279 -388.57279 -106.38053 -56.541041 -138.39154 -124.20901 -388.57279 0 1911100 -388.57317 -388.57317 0.87865765 0.56436298 1.6008482 0.47076178 -388.57317 0 1911200 -388.57318 -388.57318 -0.058026737 -0.02941075 -0.083530846 -0.061138613 -388.57318 0 1911300 -388.57318 -388.57318 -0.015432459 -0.010154875 -0.013318492 -0.022824012 -388.57318 0 1911400 -388.57318 -388.57318 -0.00012742364 0.0016213839 -0.00059389544 -0.0014097594 -388.57318 0 1911500 -388.57318 -388.57318 -4.1067504e-07 -1.9386117e-06 3.6812376e-06 -2.974651e-06 -388.57318 0 1911600 -388.57318 -388.57318 5.0929781e-09 -2.004487e-09 6.2824527e-09 1.1000969e-08 -388.57318 0 1911700 -388.57318 -388.57318 -1.1591116e-08 -1.3383861e-08 -1.7822205e-08 -3.567281e-09 -388.57318 0 1911752 -388.57318 -388.57318 4.0196665e-10 -2.6938603e-10 -2.5376499e-10 1.729051e-09 -388.57318 0 Loop time of 0.543824 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.560503386 -388.573176904 -388.573176904 Force two-norm initial, final = 0.903473 3.08004e-12 Force max component initial, final = 0.671666 2.07201e-12 Final line search alpha, max atom move = 1 2.07201e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44306 | 0.44306 | 0.44306 | 0.0 | 81.47 Neigh | 0.024524 | 0.024524 | 0.024524 | 0.0 | 4.51 Comm | 0.018588 | 0.018588 | 0.018588 | 0.0 | 3.42 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.03 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.14 Other | | 0.05675 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14504 Ave neighs/atom = 125.034 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911752 -388.5773 -388.5773 -463.13236 -481.39813 -181.77829 -726.22066 -388.5773 0 1911800 -388.59665 -388.59665 -32.047446 -64.519422 0.79561303 -32.418531 -388.59665 0 1911900 -388.6014 -388.6014 -37.255009 -108.5351 31.493313 -34.723236 -388.6014 0 1912000 -388.60147 -388.60147 1.1245995 1.014087 1.8491426 0.51056891 -388.60147 0 1912100 -388.60148 -388.60148 -3.3101636 -0.98420488 -2.9895234 -5.9567626 -388.60148 0 1912200 -388.60148 -388.60148 0.80381936 1.4151101 0.07196948 0.92437847 -388.60148 0 1912300 -388.60148 -388.60148 0.25410933 0.56398659 0.1412308 0.057110608 -388.60148 0 1912400 -388.60148 -388.60148 0.39798162 0.008835601 0.50571642 0.67939283 -388.60148 0 1912500 -388.60148 -388.60148 -0.010375667 0.0045090169 -0.094565817 0.058929798 -388.60148 0 1912600 -388.60148 -388.60148 -0.022338808 -0.031132869 -0.02285742 -0.013026136 -388.60148 0 1912700 -388.60148 -388.60148 -0.016701676 -0.015696297 -0.012278801 -0.022129929 -388.60148 0 1912763 -388.60148 -388.60148 0.0096138091 0.0064622251 0.0052937688 0.017085434 -388.60148 0 Loop time of 0.671464 on 1 procs for 1011 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 = -388.577295365 -388.601483078 -388.601483078 Force two-norm initial, final = 1.08526 2.32295e-05 Force max component initial, final = 0.868731 2.04484e-05 Final line search alpha, max atom move = 1 2.04484e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53947 | 0.53947 | 0.53947 | 0.0 | 80.34 Neigh | 0.037454 | 0.037454 | 0.037454 | 0.0 | 5.58 Comm | 0.023689 | 0.023689 | 0.023689 | 0.0 | 3.53 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.15 Other | | 0.06968 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14524 Ave neighs/atom = 125.207 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912763 -388.65477 -388.65477 -476.47355 -431.40247 -226.21174 -771.80644 -388.65477 0 1912800 -388.67173 -388.67173 -35.772955 -60.361032 -5.336198 -41.621635 -388.67173 0 1912900 -388.67369 -388.67369 7.1744724 4.2243282 4.9238469 12.375242 -388.67369 0 1913000 -388.67376 -388.67376 8.3649869 13.258242 14.125537 -2.2888188 -388.67376 0 1913100 -388.67381 -388.67381 4.976969 1.7592195 3.2595823 9.9121051 -388.67381 0 1913200 -388.67385 -388.67385 -0.34233563 -0.53847564 -0.27356825 -0.214963 -388.67385 0 1913300 -388.67385 -388.67385 0.11164398 0.11330942 0.3741147 -0.15249219 -388.67385 0 1913400 -388.67385 -388.67385 0.19042249 0.18421261 0.20757046 0.17948439 -388.67385 0 1913500 -388.67385 -388.67385 -0.0014231751 -3.3132693e-05 -0.001040872 -0.0031955207 -388.67385 0 1913564 -388.67385 -388.67385 -6.5423005e-05 -4.7885943e-05 0.00011059607 -0.00025897914 -388.67385 0 Loop time of 0.603876 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.654774322 -388.673846285 -388.673846285 Force two-norm initial, final = 1.11921 2.08531e-06 Force max component initial, final = 0.921092 6.58575e-07 Final line search alpha, max atom move = 1 6.58575e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43208 | 0.43208 | 0.43208 | 0.0 | 71.55 Neigh | 0.092181 | 0.092181 | 0.092181 | 0.0 | 15.26 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 3.87 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.12 Other | | 0.05543 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 262 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913564 -388.75651 -388.75651 -467.48786 -361.21473 -195.79032 -845.45853 -388.75651 0 1913600 -388.76877 -388.76877 -126.72182 1.1466804 -256.60986 -124.70227 -388.76877 0 1913700 -388.77037 -388.77037 -0.91939112 -1.0002411 -1.9123613 0.15442896 -388.77037 0 1913800 -388.77039 -388.77039 1.0762594 0.83719996 1.3988658 0.99271243 -388.77039 0 1913900 -388.77039 -388.77039 0.29790219 0.3346816 0.44636061 0.11266436 -388.77039 0 1914000 -388.77039 -388.77039 0.054286065 0.060545695 0.051156717 0.051155784 -388.77039 0 1914100 -388.77039 -388.77039 5.4005452e-05 -0.00098744487 0.0011547664 -5.3051575e-06 -388.77039 0 1914135 -388.77039 -388.77039 0.00012273515 -0.00086638295 0.00035892176 0.00087566665 -388.77039 0 Loop time of 0.401648 on 1 procs for 571 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.756506774 -388.770387935 -388.770387935 Force two-norm initial, final = 1.15727 1.53368e-06 Force max component initial, final = 1.00761 1.04371e-06 Final line search alpha, max atom move = 1 1.04371e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31277 | 0.31277 | 0.31277 | 0.0 | 77.87 Neigh | 0.0332 | 0.0332 | 0.0332 | 0.0 | 8.27 Comm | 0.014625 | 0.014625 | 0.014625 | 0.0 | 3.64 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.13 Other | | 0.0404 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914135 -388.8703 -388.8703 -480.23852 -332.17802 -161.65223 -946.8853 -388.8703 0 1914200 -388.88384 -388.88384 -66.065794 -153.27048 -26.235737 -18.691165 -388.88384 0 1914300 -388.88425 -388.88425 -0.3878261 -7.6556758 2.2329271 4.2592704 -388.88425 0 1914400 -388.88425 -388.88425 0.059880313 0.29257595 0.038981862 -0.15191687 -388.88425 0 1914500 -388.88425 -388.88425 -0.042833691 -0.03938064 -0.04717707 -0.041943364 -388.88425 0 1914600 -388.88425 -388.88425 -0.00014344244 -0.002698609 0.00034596812 0.0019223136 -388.88425 0 1914700 -388.88425 -388.88425 -3.2712297e-06 7.3309983e-05 -8.6234756e-06 -7.4500196e-05 -388.88425 0 1914800 -388.88425 -388.88425 2.0992826e-07 2.3427261e-07 3.0071207e-09 3.9250505e-07 -388.88425 0 1914900 -388.88425 -388.88425 -9.7187175e-09 -5.1008204e-09 -1.4681158e-08 -9.3741739e-09 -388.88425 0 1914927 -388.88425 -388.88425 -1.9352835e-09 -3.6386576e-09 4.0173348e-09 -6.1845277e-09 -388.88425 0 Loop time of 0.70916 on 1 procs for 792 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.870304494 -388.884249808 -388.884249808 Force two-norm initial, final = 1.25024 1.00422e-11 Force max component initial, final = 1.12735 7.36417e-12 Final line search alpha, max atom move = 1 7.36417e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57534 | 0.57534 | 0.57534 | 0.0 | 81.13 Neigh | 0.036904 | 0.036904 | 0.036904 | 0.0 | 5.20 Comm | 0.030749 | 0.030749 | 0.030749 | 0.0 | 4.34 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.10 Other | | 0.06532 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 110 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914927 -388.99951 -388.99951 -490.08642 -320.13559 -141.16236 -1008.9613 -388.99951 0 1915000 -389.01297 -389.01297 -14.023453 -37.654303 -2.552175 -1.8638812 -389.01297 0 1915100 -389.01314 -389.01314 -6.6929408 -10.151933 -17.823606 7.8967172 -389.01314 0 1915200 -389.01321 -389.01321 -3.404629 -5.35398 -0.70054872 -4.1593584 -389.01321 0 1915300 -389.01323 -389.01323 -0.35987944 0.37872926 -1.0255526 -0.43281496 -389.01323 0 1915400 -389.01324 -389.01324 -0.16016636 -0.78529708 0.063177301 0.2416207 -389.01324 0 1915500 -389.01324 -389.01324 -0.01546457 0.015030646 -0.01563631 -0.045788045 -389.01324 0 1915600 -389.01324 -389.01324 -0.042165411 0.060531168 -0.20352342 0.016496018 -389.01324 0 1915700 -389.01324 -389.01324 -0.0014401779 0.00068800528 -0.00010137194 -0.004907167 -389.01324 0 1915800 -389.01324 -389.01324 5.3179495e-05 3.7264905e-05 1.7683768e-06 0.0001205052 -389.01324 0 1915900 -389.01324 -389.01324 1.0481387e-09 2.1633398e-08 -1.2998737e-08 -5.4902457e-09 -389.01324 0 1915997 -389.01324 -389.01324 1.2189694e-09 -8.5076361e-09 1.8085065e-08 -5.9205205e-09 -389.01324 0 Loop time of 0.749093 on 1 procs for 1070 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999511688 -389.013237616 -389.013237616 Force two-norm initial, final = 1.31284 2.53161e-11 Force max component initial, final = 1.2001 2.14915e-11 Final line search alpha, max atom move = 1 2.14915e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55679 | 0.55679 | 0.55679 | 0.0 | 74.33 Neigh | 0.090906 | 0.090906 | 0.090906 | 0.0 | 12.14 Comm | 0.027889 | 0.027889 | 0.027889 | 0.0 | 3.72 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.12 Other | | 0.07245 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14578 ave 14578 max 14578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14578 Ave neighs/atom = 125.672 Neighbor list builds = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915997 -389.13845 -389.13845 -448.55393 -271.923 -106.2832 -967.45559 -389.13845 0 1916000 -389.13992 -389.13992 655.96959 533.4265 330.78256 1103.6997 -389.13992 0 1916100 -389.14978 -389.14978 7.9283385 2.7853881 9.8831502 11.116477 -389.14978 0 1916200 -389.14984 -389.14984 3.8992531 6.7286189 -0.31936424 5.2885047 -389.14984 0 1916300 -389.14984 -389.14984 0.30494881 0.74456938 0.086449055 0.083828005 -389.14984 0 1916400 -389.14984 -389.14984 0.014743923 0.0027828657 0.093458699 -0.052009794 -389.14984 0 1916500 -389.14984 -389.14984 0.019497701 0.13244277 -0.0072346381 -0.066715031 -389.14984 0 1916600 -389.14984 -389.14984 0.0015443581 0.0019363552 0.0022828008 0.00041391834 -389.14984 0 1916700 -389.14984 -389.14984 0.00024235255 -0.00053562469 8.9962913e-05 0.0011727194 -389.14984 0 1916779 -389.14984 -389.14984 1.2949772e-06 1.9989513e-06 1.9154317e-06 -2.9451361e-08 -389.14984 0 Loop time of 0.549708 on 1 procs for 782 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138445205 -389.149838844 -389.149838844 Force two-norm initial, final = 1.2441 5.61218e-09 Force max component initial, final = 1.1497 2.37339e-09 Final line search alpha, max atom move = 1 2.37339e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43498 | 0.43498 | 0.43498 | 0.0 | 79.13 Neigh | 0.028516 | 0.028516 | 0.028516 | 0.0 | 5.19 Comm | 0.018084 | 0.018084 | 0.018084 | 0.0 | 3.29 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.13 Other | | 0.06729 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 89 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916779 -389.27462 -389.27462 -340.13971 -134.3454 -59.129425 -826.94432 -389.27462 0 1916800 -389.28182 -389.28182 65.466904 94.977938 96.330285 5.092488 -389.28182 0 1916900 -389.28275 -389.28275 0.066772464 3.4950528 -1.5524343 -1.7423011 -389.28275 0 1917000 -389.28277 -389.28277 -0.82724309 -1.9517211 -0.60134503 0.071336837 -389.28277 0 1917100 -389.28277 -389.28277 -1.4283713 0.25639049 -2.441049 -2.1004555 -389.28277 0 1917200 -389.28277 -389.28277 0.023099073 0.10676863 -0.13654161 0.099070201 -389.28277 0 1917300 -389.28277 -389.28277 0.0023042229 -0.0032575948 0.0044221894 0.0057480742 -389.28277 0 1917400 -389.28277 -389.28277 0.0044491477 0.0022471515 0.0078603267 0.0032399649 -389.28277 0 1917500 -389.28277 -389.28277 -1.986381e-05 -0.00012501091 6.2108065e-05 3.3114097e-06 -389.28277 0 1917600 -389.28277 -389.28277 1.0412955e-08 -1.3219605e-06 1.3520883e-06 1.1109905e-09 -389.28277 0 1917700 -389.28277 -389.28277 -2.9334564e-10 -6.3701835e-10 -6.421995e-10 3.9918092e-10 -389.28277 0 1917774 -389.28277 -389.28277 1.6701835e-09 1.8524255e-09 1.1905215e-09 1.9676034e-09 -389.28277 0 Loop time of 0.695312 on 1 procs for 995 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274624949 -389.28276932 -389.28276932 Force two-norm initial, final = 1.03852 3.63797e-12 Force max component initial, final = 0.982 2.33715e-12 Final line search alpha, max atom move = 1 2.33715e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56534 | 0.56534 | 0.56534 | 0.0 | 81.31 Neigh | 0.037897 | 0.037897 | 0.037897 | 0.0 | 5.45 Comm | 0.023083 | 0.023083 | 0.023083 | 0.0 | 3.32 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.03 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.13 Other | | 0.06786 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 122 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917774 -389.39392 -389.39392 -202.51449 32.484998 1.5841644 -641.61262 -389.39392 0 1917800 -389.39854 -389.39854 -28.708499 -94.253681 28.135291 -20.007108 -389.39854 0 1917900 -389.39891 -389.39891 3.5125701 -1.4249933 7.6608887 4.301815 -389.39891 0 1918000 -389.39893 -389.39893 3.7034855 3.0236832 0.74762795 7.3391452 -389.39893 0 1918100 -389.39894 -389.39894 2.875241 4.4186426 4.5530519 -0.34597166 -389.39894 0 1918200 -389.39895 -389.39895 0.59848682 0.68323256 1.1110211 0.0012067941 -389.39895 0 1918300 -389.39895 -389.39895 0.11087192 0.080383961 0.30090647 -0.048674688 -389.39895 0 1918400 -389.39895 -389.39895 0.074481395 0.026110245 0.15545731 0.041876627 -389.39895 0 1918500 -389.39895 -389.39895 0.10339784 0.1207508 0.083008744 0.10643398 -389.39895 0 1918600 -389.39895 -389.39895 -2.079941e-05 0.00010086725 -0.00052350084 0.00036023537 -389.39895 0 1918700 -389.39895 -389.39895 1.5370045e-06 2.0496506e-06 1.2819969e-06 1.279366e-06 -389.39895 0 1918800 -389.39895 -389.39895 -7.4710245e-09 3.6897264e-09 -2.3691862e-08 -2.4109376e-09 -389.39895 0 1918828 -389.39895 -389.39895 -7.3541196e-10 -7.3369985e-09 4.1773064e-09 9.5345623e-10 -389.39895 0 Loop time of 0.718662 on 1 procs for 1054 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393921985 -389.398954966 -389.398954966 Force two-norm initial, final = 0.797051 1.27264e-11 Force max component initial, final = 0.761541 8.70288e-12 Final line search alpha, max atom move = 1 8.70288e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5772 | 0.5772 | 0.5772 | 0.0 | 80.32 Neigh | 0.042645 | 0.042645 | 0.042645 | 0.0 | 5.93 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 3.51 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.03 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.13 Other | | 0.07243 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918828 -389.48559 -389.48559 -121.79545 73.460582 34.513111 -473.36005 -389.48559 0 1918900 -389.48845 -389.48845 -8.0015557 -7.2557648 -5.7502429 -10.998659 -389.48845 0 1919000 -389.4885 -389.4885 0.37080283 0.312007 0.43300685 0.36739465 -389.4885 0 1919100 -389.4885 -389.4885 -0.027296409 -0.032884923 0.0010481426 -0.050052446 -389.4885 0 1919200 -389.4885 -389.4885 1.3357448e-05 0.0004333936 -0.0007837538 0.00039043255 -389.4885 0 1919283 -389.4885 -389.4885 4.7944731e-07 9.1808327e-07 -8.5387915e-07 1.3741378e-06 -389.4885 0 Loop time of 0.308119 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.485592509 -389.488504557 -389.488504557 Force two-norm initial, final = 0.59613 1.38632e-08 Force max component initial, final = 0.56169 3.37175e-09 Final line search alpha, max atom move = 1 3.37175e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24132 | 0.24132 | 0.24132 | 0.0 | 78.32 Neigh | 0.023315 | 0.023315 | 0.023315 | 0.0 | 7.57 Comm | 0.011224 | 0.011224 | 0.011224 | 0.0 | 3.64 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.13 Other | | 0.03179 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14714 ave 14714 max 14714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14714 Ave neighs/atom = 126.845 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919283 -389.54629 -389.54629 -74.234839 35.267923 53.621446 -311.59388 -389.54629 0 1919300 -389.54754 -389.54754 -89.661029 -36.280352 -112.32327 -120.37947 -389.54754 0 1919400 -389.54767 -389.54767 -0.16626703 -0.43519205 -0.049581799 -0.014027243 -389.54767 0 1919500 -389.54767 -389.54767 -0.1753423 -0.4796933 -0.048466714 0.0021331 -389.54767 0 1919600 -389.54767 -389.54767 -0.060437534 -0.11739732 0.0052640907 -0.069179373 -389.54767 0 1919700 -389.54767 -389.54767 -0.003615997 -0.0035460244 -0.0020410404 -0.0052609261 -389.54767 0 1919800 -389.54767 -389.54767 -2.8802976e-07 -1.5488752e-05 1.4643546e-05 -1.8883163e-08 -389.54767 0 1919900 -389.54767 -389.54767 -3.9782187e-09 2.429926e-08 3.554964e-09 -3.9788881e-08 -389.54767 0 1919919 -389.54767 -389.54767 5.7129435e-08 2.3147101e-07 6.1182482e-07 -6.7190752e-07 -389.54767 0 Loop time of 0.419438 on 1 procs for 636 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.546294711 -389.547674467 -389.547674467 Force two-norm initial, final = 0.395404 1.1175e-09 Force max component initial, final = 0.369682 7.97385e-10 Final line search alpha, max atom move = 1 7.97385e-10 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34634 | 0.34634 | 0.34634 | 0.0 | 82.57 Neigh | 0.011831 | 0.011831 | 0.011831 | 0.0 | 2.82 Comm | 0.014466 | 0.014466 | 0.014466 | 0.0 | 3.45 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.04 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.14 Other | | 0.04605 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919919 -389.57673 -389.57673 -11.512412 28.901934 65.392783 -128.83195 -389.57673 0 1920000 -389.57698 -389.57698 5.1914447 6.2606685 1.5299434 7.7837221 -389.57698 0 1920100 -389.57699 -389.57699 0.048921149 0.08030356 -0.29086392 0.35732381 -389.57699 0 1920200 -389.57699 -389.57699 0.00075574795 0.00069701553 0.00068651841 0.00088370991 -389.57699 0 1920300 -389.57699 -389.57699 -6.0821794e-07 -3.3368734e-05 3.03959e-05 1.1481794e-06 -389.57699 0 1920400 -389.57699 -389.57699 7.9370774e-08 2.7334178e-07 -2.9139204e-08 -6.0902511e-09 -389.57699 0 1920500 -389.57699 -389.57699 -1.2868493e-09 -2.3590408e-10 -2.915557e-09 -7.0908679e-10 -389.57699 0 1920538 -389.57699 -389.57699 -2.0659749e-09 -4.2510244e-09 -2.1064255e-09 1.5952523e-10 -389.57699 0 Loop time of 0.399833 on 1 procs for 619 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576725437 -389.576988437 -389.576988437 Force two-norm initial, final = 0.181484 6.00142e-12 Force max component initial, final = 0.152835 5.04266e-12 Final line search alpha, max atom move = 1 5.04266e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32263 | 0.32263 | 0.32263 | 0.0 | 80.69 Neigh | 0.019064 | 0.019064 | 0.019064 | 0.0 | 4.77 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 3.54 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.15 Other | | 0.04324 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14762 ave 14762 max 14762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14762 Ave neighs/atom = 127.259 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920538 -389.58191 -389.58191 7.7046349 -26.984732 58.067824 -7.9691867 -389.58191 0 1920600 -389.58191 -389.58191 -0.12496498 -0.14323336 -0.098436445 -0.13322514 -389.58191 0 1920700 -389.58191 -389.58191 -0.0037528335 0.0078602985 -0.010245044 -0.0088737549 -389.58191 0 1920800 -389.58191 -389.58191 -0.0016406633 7.9550558e-05 -0.001760977 -0.0032405636 -389.58191 0 1920802 -389.58191 -389.58191 -0.00073315807 -0.003137653 -0.00049160064 0.0014297795 -389.58191 0 Loop time of 0.158927 on 1 procs for 264 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.58190521 -389.581909508 -389.581909508 Force two-norm initial, final = 0.0765583 5.06558e-06 Force max component initial, final = 0.0688857 3.72243e-06 Final line search alpha, max atom move = 1 3.72243e-06 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13607 | 0.13607 | 0.13607 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052099 | 0.0052099 | 0.0052099 | 0.0 | 3.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.03 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.14 Other | | 0.01738 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920802 -389.56987 -389.56987 -36.988425 -132.10698 27.980904 -6.8392003 -389.56987 0 1920900 -389.56989 -389.56989 0.0014637889 0.005066401 -0.040136087 0.039461053 -389.56989 0 1921000 -389.56989 -389.56989 -0.00038732672 -0.00027185264 -0.0002396635 -0.00065046401 -389.56989 0 1921100 -389.56989 -389.56989 -2.2640783e-06 -3.3962638e-06 -2.9593959e-05 2.6197987e-05 -389.56989 0 1921200 -389.56989 -389.56989 2.6654925e-08 4.000251e-07 -4.7099016e-07 1.5092984e-07 -389.56989 0 1921300 -389.56989 -389.56989 1.4154335e-08 1.791689e-08 -4.1204109e-09 2.8666527e-08 -389.56989 0 1921369 -389.56989 -389.56989 3.888669e-10 -2.9811855e-09 9.0128065e-11 4.0576581e-09 -389.56989 0 Loop time of 0.34635 on 1 procs for 567 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.569866623 -389.569885656 -389.569885656 Force two-norm initial, final = 0.160563 6.29176e-12 Force max component initial, final = 0.15672 4.81326e-12 Final line search alpha, max atom move = 1 4.81326e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29483 | 0.29483 | 0.29483 | 0.0 | 85.12 Neigh | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.35 Comm | 0.011474 | 0.011474 | 0.011474 | 0.0 | 3.31 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.04 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.14 Other | | 0.03822 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921369 -389.54657 -389.54657 -66.227862 -216.07136 5.1645498 12.223229 -389.54657 0 1921400 -389.54661 -389.54661 0.087064229 0.55387578 -0.73266124 0.43997814 -389.54661 0 1921500 -389.54661 -389.54661 0.0096110283 0.012918181 0.0098826876 0.0060322169 -389.54661 0 1921600 -389.54661 -389.54661 1.0775921e-05 5.7163983e-06 2.1629614e-05 4.9817514e-06 -389.54661 0 1921700 -389.54661 -389.54661 5.4327206e-07 1.4931991e-06 3.0792506e-07 -1.7130798e-07 -389.54661 0 1921800 -389.54661 -389.54661 3.2668828e-08 3.4095488e-08 3.16631e-08 3.2247897e-08 -389.54661 0 1921884 -389.54661 -389.54661 1.8990501e-09 8.1428938e-10 2.7791984e-09 2.1036627e-09 -389.54661 0 Loop time of 0.342728 on 1 procs for 515 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.54657232 -389.546608909 -389.546608909 Force two-norm initial, final = 0.256806 6.29262e-12 Force max component initial, final = 0.256315 3.29622e-12 Final line search alpha, max atom move = 1 3.29622e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29113 | 0.29113 | 0.29113 | 0.0 | 84.95 Neigh | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.35 Comm | 0.011505 | 0.011505 | 0.011505 | 0.0 | 3.36 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.03 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.14 Other | | 0.03834 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921884 -389.51747 -389.51747 -61.648752 -218.03092 -6.9611229 40.045792 -389.51747 0 1921900 -389.51752 -389.51752 -0.57280392 -0.66684885 -0.80239801 -0.2491649 -389.51752 0 1922000 -389.51752 -389.51752 0.079169072 0.073782897 0.084602164 0.079122156 -389.51752 0 1922100 -389.51752 -389.51752 8.0755949e-05 -0.00050449787 0.00057001841 0.00017674731 -389.51752 0 1922200 -389.51752 -389.51752 -6.6767821e-05 8.7190536e-06 -6.534288e-05 -0.00014367964 -389.51752 0 1922256 -389.51752 -389.51752 9.3606379e-06 2.9923585e-05 1.9454347e-05 -2.1296019e-05 -389.51752 0 Loop time of 0.377946 on 1 procs for 372 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.517468886 -389.517522658 -389.517522658 Force two-norm initial, final = 0.263467 4.96718e-08 Force max component initial, final = 0.258616 3.55001e-08 Final line search alpha, max atom move = 1 3.55001e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33239 | 0.33239 | 0.33239 | 0.0 | 87.95 Neigh | 0.0024474 | 0.0024474 | 0.0024474 | 0.0 | 0.65 Comm | 0.0073133 | 0.0073133 | 0.0073133 | 0.0 | 1.93 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.09 Other | | 0.03539 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 8 Dangerous builds = 5 All done Total wall time: 0:26:03 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 0 0) to (4.93699 2.85037 134.985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58265 5.70075 6.98196 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.19947 -388.19947 3145.5494 169.68978 169.68978 9097.2687 -388.19947 0 100 -389.16333 -389.16333 -59.499801 -56.68404 -56.684276 -65.131086 -389.16333 0 200 -389.20486 -389.20486 412.56259 275.90155 452.98437 508.80183 -389.20486 0 300 -389.20542 -389.20542 6.4382689 16.703496 3.218111 -0.60680075 -389.20542 0 400 -389.20579 -389.20579 5.2368014 12.464438 11.728724 -8.4827584 -389.20579 0 500 -389.20598 -389.20598 12.288979 8.741373 22.743859 5.3817045 -389.20598 0 600 -389.20607 -389.20607 -0.51103084 -0.92082805 -3.1017965 2.4895321 -389.20607 0 700 -389.20616 -389.20616 -0.81634007 -0.7193422 -0.68408888 -1.0455891 -389.20616 0 800 -389.20616 -389.20616 0.73333184 1.1319885 0.22327777 0.84472929 -389.20616 0 900 -389.20616 -389.20616 0.15260157 0.12583986 0.19858393 0.13338092 -389.20616 0 1000 -389.20616 -389.20616 0.13911884 0.13491782 0.15115443 0.13128427 -389.20616 0 1100 -389.20616 -389.20616 -0.0016141629 0.0059553364 -0.00884441 -0.001953415 -389.20616 0 1200 -389.20616 -389.20616 -4.117015e-05 0.00040462348 -0.0012259605 0.0006978266 -389.20616 0 1300 -389.20616 -389.20616 -1.7807551e-06 3.6153967e-05 -4.0429871e-06 -3.7453246e-05 -389.20616 0 1400 -389.20616 -389.20616 -6.1965025e-08 2.9438099e-07 -1.0120337e-06 5.3175766e-07 -389.20616 0 1500 -389.20616 -389.20616 -2.4397638e-07 -3.2521993e-07 -2.176928e-07 -1.8901642e-07 -389.20616 0 1600 -389.20616 -389.20616 -9.7963115e-10 -4.6510951e-10 -8.8573679e-10 -1.5880472e-09 -389.20616 0 1700 -389.20616 -389.20616 7.8998337e-10 1.5790917e-09 -2.1920697e-09 2.9829281e-09 -389.20616 0 1751 -389.20616 -389.20616 -1.0299368e-09 1.4500836e-09 -3.6771686e-10 -4.1721773e-09 -389.20616 0 Loop time of 1.35199 on 1 procs for 1751 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 = -388.199470773 -389.206159794 -389.206159794 Force two-norm initial, final = 11.7474 5.44177e-12 Force max component initial, final = 10.7857 4.94086e-12 Final line search alpha, max atom move = 1 4.94086e-12 Iterations, force evaluations = 1751 3501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97126 | 0.97126 | 0.97126 | 0.0 | 71.84 Neigh | 0.19313 | 0.19313 | 0.19313 | 0.0 | 14.28 Comm | 0.049382 | 0.049382 | 0.049382 | 0.0 | 3.65 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1379 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 468 Dangerous builds = 304 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751 -388.94168 -388.94168 -1564.9806 -1327.1229 -1283.423 -2084.3958 -388.94168 0 1800 -389.49863 -389.49863 -149.07005 -92.255497 -79.303504 -275.65115 -389.49863 0 1900 -389.54209 -389.54209 105.5604 32.026435 -58.845094 343.49986 -389.54209 0 2000 -389.5592 -389.5592 154.7871 171.21877 23.682568 269.45997 -389.5592 0 2100 -389.57021 -389.57021 81.357708 130.34048 143.72597 -29.99333 -389.57021 0 2200 -389.5802 -389.5802 25.183217 98.279768 4.86735 -27.597468 -389.5802 0 2300 -389.58174 -389.58174 28.780361 19.726949 -10.462163 77.076295 -389.58174 0 2400 -389.58225 -389.58225 8.3415259 17.167034 13.4717 -5.6141566 -389.58225 0 2500 -389.5824 -389.5824 -3.3166258 -6.603815 -10.097591 6.7515283 -389.5824 0 2600 -389.58249 -389.58249 3.4095781 0.73824432 3.9064443 5.5840458 -389.58249 0 2700 -389.5825 -389.5825 1.7126133 1.9043558 3.9679114 -0.7344272 -389.5825 0 2800 -389.5825 -389.5825 3.0186068 0.5799686 7.5272642 0.94858772 -389.5825 0 2900 -389.58251 -389.58251 1.2196205 1.2124066 1.1980721 1.2483828 -389.58251 0 3000 -389.58251 -389.58251 -0.0223458 -0.28485627 0.36130694 -0.14348807 -389.58251 0 3100 -389.58251 -389.58251 -0.0051275906 -0.0044472801 -0.0018055379 -0.0091299537 -389.58251 0 3200 -389.58251 -389.58251 -9.9969517e-05 -0.0004926815 0.00013123083 6.1542123e-05 -389.58251 0 3281 -389.58251 -389.58251 0.0087963836 0.010357231 0.0081585844 0.0078733356 -389.58251 0 Loop time of 1.45825 on 1 procs for 1530 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941676157 -389.582513498 -389.582513498 Force two-norm initial, final = 3.45654 1.82668e-05 Force max component initial, final = 2.48586 1.22853e-05 Final line search alpha, max atom move = 1 1.22853e-05 Iterations, force evaluations = 1530 3058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98028 | 0.98028 | 0.98028 | 0.0 | 67.22 Neigh | 0.28668 | 0.28668 | 0.28668 | 0.0 | 19.66 Comm | 0.053047 | 0.053047 | 0.053047 | 0.0 | 3.64 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.138 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 601 Dangerous builds = 366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3281 -389.58227 -389.58227 -0.64246436 -10.063462 8.2005413 -0.064472115 -389.58227 0 3300 -389.58227 -389.58227 -0.0011688665 -0.0024658917 -9.2975473e-05 -0.00094773216 -389.58227 0 3400 -389.58227 -389.58227 -3.9954957e-05 3.0635487e-05 -5.5978689e-05 -9.4521669e-05 -389.58227 0 3500 -389.58227 -389.58227 1.3636336e-08 1.0167824e-07 -1.2531213e-07 6.4542903e-08 -389.58227 0 3544 -389.58227 -389.58227 5.5476556e-09 7.0477164e-09 6.0671649e-09 3.5280856e-09 -389.58227 0 Loop time of 0.172572 on 1 procs for 263 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.582271195 -389.582271358 -389.582271358 Force two-norm initial, final = 0.0154009 1.38678e-11 Force max component initial, final = 0.0119384 8.36092e-12 Final line search alpha, max atom move = 1 8.36092e-12 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14521 | 0.14521 | 0.14521 | 0.0 | 84.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061882 | 0.0061882 | 0.0061882 | 0.0 | 3.59 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.04 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.14 Other | | 0.02086 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3544 -389.58156 -389.58156 -2.0714238 -13.07005 7.3260905 -0.47031217 -389.58156 0 3600 -389.58156 -389.58156 0.00073084384 0.011717445 -0.023582549 0.014057635 -389.58156 0 3700 -389.58156 -389.58156 -0.00019949256 0.00058595526 -0.0024857264 0.0013012935 -389.58156 0 3800 -389.58156 -389.58156 4.1441669e-06 1.069786e-05 -2.0973648e-05 2.2708288e-05 -389.58156 0 3900 -389.58156 -389.58156 -7.9337364e-09 3.4927926e-08 2.1567473e-08 -8.0296608e-08 -389.58156 0 3970 -389.58156 -389.58156 -1.8079042e-09 -9.0281761e-10 -1.2031582e-09 -3.3177367e-09 -389.58156 0 Loop time of 0.420149 on 1 procs for 426 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.581562191 -389.581562416 -389.581562416 Force two-norm initial, final = 0.0177887 4.92206e-12 Force max component initial, final = 0.0155052 3.93585e-12 Final line search alpha, max atom move = 1 3.93585e-12 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35861 | 0.35861 | 0.35861 | 0.0 | 85.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010127 | 0.010127 | 0.010127 | 0.0 | 2.41 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.10 Other | | 0.05085 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3970 -389.58041 -389.58041 -3.4328544 -15.968654 6.4617969 -0.79170649 -389.58041 0 4000 -389.58041 -389.58041 -0.085579933 -0.020162817 -0.12357855 -0.11299843 -389.58041 0 4100 -389.58041 -389.58041 -0.0066060951 0.0032286921 -0.0055694498 -0.017477528 -389.58041 0 4200 -389.58041 -389.58041 -7.7659772e-05 -0.00014084726 0.00039771581 -0.00048984786 -389.58041 0 4300 -389.58041 -389.58041 -2.1472995e-06 -2.8697118e-05 6.3230866e-06 1.5932132e-05 -389.58041 0 4400 -389.58041 -389.58041 -1.3848377e-07 -7.1033233e-08 -1.5595845e-08 -3.2882222e-07 -389.58041 0 4443 -389.58041 -389.58041 6.5606723e-09 -2.622051e-08 2.9360056e-09 4.2966521e-08 -389.58041 0 Loop time of 0.341164 on 1 procs for 473 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.580412918 -389.580413223 -389.580413223 Force two-norm initial, final = 0.0204699 6.20681e-11 Force max component initial, final = 0.0189437 5.09712e-11 Final line search alpha, max atom move = 1 5.09712e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28901 | 0.28901 | 0.28901 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011567 | 0.011567 | 0.011567 | 0.0 | 3.39 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.15 Other | | 0.03998 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4443 -389.57885 -389.57885 -4.7726902 -18.786377 5.5727671 -1.1044605 -389.57885 0 4500 -389.57885 -389.57885 -0.0070000937 0.071972236 -0.043611611 -0.049360906 -389.57885 0 4600 -389.57885 -389.57885 0.011326172 0.013887895 0.0041191977 0.015971422 -389.57885 0 4700 -389.57885 -389.57885 0.00062378494 -0.003789637 -0.0029120796 0.0085730714 -389.57885 0 4736 -389.57885 -389.57885 -0.0001843451 -0.00097922973 -0.00057802123 0.0010042156 -389.57885 0 Loop time of 0.216921 on 1 procs for 293 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578849017 -389.578849423 -389.578849423 Force two-norm initial, final = 0.023304 1.82827e-06 Force max component initial, final = 0.0222863 1.19129e-06 Final line search alpha, max atom move = 1 1.19129e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18708 | 0.18708 | 0.18708 | 0.0 | 86.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067856 | 0.0067856 | 0.0067856 | 0.0 | 3.13 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.03 Modify | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.13 Other | | 0.0227 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4736 -389.5769 -389.5769 -6.4360947 -21.577906 4.3882756 -2.1186536 -389.5769 0 4800 -389.5769 -389.5769 -0.017476115 -0.16057569 0.16256147 -0.054414122 -389.5769 0 4900 -389.5769 -389.5769 -0.022370214 0.0013682621 -0.070740933 0.0022620298 -389.5769 0 5000 -389.5769 -389.5769 -0.00034327801 -0.0097642212 0.0068653768 0.0018690104 -389.5769 0 5006 -389.5769 -389.5769 -0.0082534578 -0.0034665423 -0.0098928314 -0.011401 -389.5769 0 Loop time of 0.301214 on 1 procs for 270 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.576897895 -389.576898479 -389.576898479 Force two-norm initial, final = 0.0262857 1.9116e-05 Force max component initial, final = 0.0255978 1.35248e-05 Final line search alpha, max atom move = 1 1.35248e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23564 | 0.23564 | 0.23564 | 0.0 | 78.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064809 | 0.0064809 | 0.0064809 | 0.0 | 2.15 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.09 Other | | 0.05871 | | | 19.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5006 -389.57459 -389.57459 -7.7143424 -24.203632 3.4688539 -2.4082488 -389.57459 0 5100 -389.57459 -389.57459 -0.022506026 -0.005098029 -0.11663022 0.054210174 -389.57459 0 5109 -389.57459 -389.57459 -0.03629451 -0.014115139 -0.087246356 -0.0075220345 -389.57459 0 Loop time of 0.075588 on 1 procs for 103 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574587169 -389.574587885 -389.574587885 Force two-norm initial, final = 0.0291979 0.000116057 Force max component initial, final = 0.0287124 0.000103496 Final line search alpha, max atom move = 1 0.000103496 Iterations, force evaluations = 103 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063586 | 0.063586 | 0.063586 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026307 | 0.0026307 | 0.0026307 | 0.0 | 3.48 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.03 Modify | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.16 Other | | 0.00923 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5109 -389.57194 -389.57194 -7.9618564 -26.506343 3.2467219 -0.62594813 -389.57194 0 5200 -389.57194 -389.57194 0.011621241 0.0075990916 0.048749122 -0.02148449 -389.57194 0 5300 -389.57194 -389.57194 0.00058509923 -0.00072601031 0.0019415906 0.00053971738 -389.57194 0 5400 -389.57194 -389.57194 2.4665751e-05 -7.1115032e-06 6.708405e-05 1.4024705e-05 -389.57194 0 5500 -389.57194 -389.57194 5.2059293e-08 8.9124197e-07 5.6299355e-07 -1.2980576e-06 -389.57194 0 5600 -389.57194 -389.57194 1.2723507e-09 2.5496943e-09 6.7507792e-10 5.9227983e-10 -389.57194 0 5608 -389.57194 -389.57194 -5.5734501e-08 -5.6352549e-08 -6.2872362e-08 -4.7978591e-08 -389.57194 0 Loop time of 0.326046 on 1 procs for 499 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571939229 -389.571939914 -389.571939914 Force two-norm initial, final = 0.0317137 1.15496e-10 Force max component initial, final = 0.0314437 7.45818e-11 Final line search alpha, max atom move = 1 7.45818e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27477 | 0.27477 | 0.27477 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011528 | 0.011528 | 0.011528 | 0.0 | 3.54 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.04 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.15 Other | | 0.03912 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5608 -389.56897 -389.56897 -8.1890264 -28.71637 3.1036744 1.0456167 -389.56897 0 5700 -389.56898 -389.56898 0.0045962336 -0.015229227 0.017309783 0.011708144 -389.56898 0 5800 -389.56898 -389.56898 0.00070854175 -0.00084425276 -0.0001218307 0.0030917087 -389.56898 0 5900 -389.56898 -389.56898 -0.0023340071 -0.002121619 -0.0036842546 -0.0011961478 -389.56898 0 6000 -389.56898 -389.56898 -2.7568407e-06 -6.9402138e-06 -7.2073182e-06 5.8770098e-06 -389.56898 0 6100 -389.56898 -389.56898 -1.0701347e-07 -1.4727276e-07 -1.2003456e-07 -5.3733082e-08 -389.56898 0 6200 -389.56898 -389.56898 1.8612472e-10 2.7420569e-09 4.8366203e-09 -7.020303e-09 -389.56898 0 6216 -389.56898 -389.56898 -7.6536618e-09 -7.1496564e-09 -1.1942267e-08 -3.8690623e-09 -389.56898 0 Loop time of 0.44278 on 1 procs for 608 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.568974307 -389.568975039 -389.568975039 Force two-norm initial, final = 0.0342994 1.93735e-11 Force max component initial, final = 0.0340651 1.41663e-11 Final line search alpha, max atom move = 1 1.41663e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35477 | 0.35477 | 0.35477 | 0.0 | 80.12 Neigh | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.14 Comm | 0.038205 | 0.038205 | 0.038205 | 0.0 | 8.63 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.14 Other | | 0.04846 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6216 -389.56572 -389.56572 -9.1177479 -30.987981 2.3121417 1.3225959 -389.56572 0 6300 -389.56572 -389.56572 -0.0033452038 -0.0031923411 -0.0049530819 -0.0018901885 -389.56572 0 6400 -389.56572 -389.56572 0.00013071621 -0.0015155086 0.0018942288 1.3428445e-05 -389.56572 0 6500 -389.56572 -389.56572 1.1715406e-05 2.6397854e-05 6.0410775e-06 2.707287e-06 -389.56572 0 6600 -389.56572 -389.56572 -1.9473158e-06 -9.6248345e-07 -2.8973308e-06 -1.9821332e-06 -389.56572 0 6655 -389.56572 -389.56572 1.6951998e-08 2.8794652e-08 -3.2473288e-09 2.5308673e-08 -389.56572 0 Loop time of 0.293293 on 1 procs for 439 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.565715016 -389.565715828 -389.565715828 Force two-norm initial, final = 0.0369047 4.82239e-11 Force max component initial, final = 0.0367594 3.41585e-11 Final line search alpha, max atom move = 1 3.41585e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24631 | 0.24631 | 0.24631 | 0.0 | 83.98 Neigh | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.32 Comm | 0.010348 | 0.010348 | 0.010348 | 0.0 | 3.53 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.03 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.15 Other | | 0.03518 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6655 -389.56218 -389.56218 -9.3842403 -33.064155 1.9681154 2.9433191 -389.56218 0 6700 -389.56218 -389.56218 -0.087712821 -0.069281028 -0.091004215 -0.10285322 -389.56218 0 6800 -389.56218 -389.56218 -0.012941722 -0.004843097 -0.012360644 -0.021621423 -389.56218 0 6900 -389.56218 -389.56218 -0.014090375 -0.019927341 -0.00657915 -0.015764634 -389.56218 0 7000 -389.56218 -389.56218 -0.014139171 -0.0152794 -0.01704355 -0.010094564 -389.56218 0 7100 -389.56218 -389.56218 1.6116924e-05 1.2405605e-05 1.3945922e-05 2.1999244e-05 -389.56218 0 7200 -389.56218 -389.56218 -1.5475001e-07 -2.3396212e-07 -1.0072253e-07 -1.2956539e-07 -389.56218 0 7279 -389.56218 -389.56218 6.1238187e-09 2.6439942e-09 7.5542082e-09 8.1732538e-09 -389.56218 0 Loop time of 0.394056 on 1 procs for 624 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.562183803 -389.562184723 -389.562184723 Force two-norm initial, final = 0.03945 1.86564e-11 Force max component initial, final = 0.0392218 9.69511e-12 Final line search alpha, max atom move = 1 9.69511e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33159 | 0.33159 | 0.33159 | 0.0 | 84.15 Neigh | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.23 Comm | 0.013899 | 0.013899 | 0.013899 | 0.0 | 3.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.03 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.15 Other | | 0.04696 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7279 -389.5584 -389.5584 -9.7382324 -35.058313 1.4992462 4.3443694 -389.5584 0 7300 -389.5584 -389.5584 -0.051287083 -0.083394026 -0.088908824 0.018441601 -389.5584 0 7400 -389.5584 -389.5584 -0.072679797 -0.078686133 -0.077136632 -0.062216625 -389.5584 0 7500 -389.5584 -389.5584 -0.011991553 0.055705444 -0.050233731 -0.041446373 -389.5584 0 7600 -389.5584 -389.5584 -0.0022719232 -0.0033267373 -0.0053425781 0.0018535458 -389.5584 0 7700 -389.5584 -389.5584 1.7674371e-07 -2.2843779e-05 4.8080392e-05 -2.4706382e-05 -389.5584 0 7800 -389.5584 -389.5584 1.0016861e-08 2.648686e-08 7.7448912e-09 -4.1811682e-09 -389.5584 0 7865 -389.5584 -389.5584 -1.3112515e-09 -2.3616128e-09 -6.3976753e-10 -9.3237425e-10 -389.5584 0 Loop time of 0.406963 on 1 procs for 586 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.558401977 -389.558403044 -389.558403044 Force two-norm initial, final = 0.0419458 5.33815e-12 Force max component initial, final = 0.0415868 2.80147e-12 Final line search alpha, max atom move = 1 2.80147e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34105 | 0.34105 | 0.34105 | 0.0 | 83.80 Neigh | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.14 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 3.65 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.15 Other | | 0.04976 | | | 12.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 127.103 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 : 7865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7865 -389.5544 -389.5544 -11.107037 -36.979877 0.51778031 3.1409853 -389.5544 0 7900 -389.5544 -389.5544 -0.069020099 0.070021811 -0.3625336 0.085451488 -389.5544 0 8000 -389.5544 -389.5544 -0.0069131558 -0.016919434 0.0098494007 -0.013669434 -389.5544 0 8100 -389.5544 -389.5544 -0.00073757211 -0.00044803352 -0.0012334434 -0.00053123944 -389.5544 0 8200 -389.5544 -389.5544 -0.00030299596 -2.4231799e-05 -0.00018709774 -0.00069765833 -389.5544 0 8300 -389.5544 -389.5544 1.652717e-06 1.547259e-06 1.5538734e-06 1.8570186e-06 -389.5544 0 8382 -389.5544 -389.5544 -2.5702004e-09 -2.6128579e-09 -2.5466956e-09 -2.5510478e-09 -389.5544 0 Loop time of 0.348671 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554395258 -389.554396355 -389.554396355 Force two-norm initial, final = 0.0440293 6.20177e-12 Force max component initial, final = 0.0438656 3.09947e-12 Final line search alpha, max atom move = 1 3.09947e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29297 | 0.29297 | 0.29297 | 0.0 | 84.03 Neigh | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.17 Comm | 0.012279 | 0.012279 | 0.012279 | 0.0 | 3.52 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.16 Other | | 0.04216 | | | 12.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 8382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8382 -389.55019 -389.55019 -12.939831 -38.786388 -0.74516447 0.71206071 -389.55019 0 8400 -389.5502 -389.5502 0.031703649 0.11459281 0.017956329 -0.037438195 -389.5502 0 8500 -389.5502 -389.5502 0.00045029753 0.00039447345 0.00026517311 0.00069124601 -389.5502 0 8600 -389.5502 -389.5502 4.4092562e-07 -4.5767111e-07 3.4258802e-07 1.43786e-06 -389.5502 0 8689 -389.5502 -389.5502 2.2824907e-08 2.0406028e-08 2.4539321e-08 2.3529371e-08 -389.5502 0 Loop time of 0.248626 on 1 procs for 307 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.550194912 -389.55019601 -389.55019601 Force two-norm initial, final = 0.0460241 4.72473e-11 Force max component initial, final = 0.0460078 2.91072e-11 Final line search alpha, max atom move = 1 2.91072e-11 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17964 | 0.17964 | 0.17964 | 0.0 | 72.25 Neigh | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.37 Comm | 0.0071876 | 0.0071876 | 0.0071876 | 0.0 | 2.89 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.13 Other | | 0.06047 | | | 24.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 8689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8689 -389.54583 -389.54583 -13.743561 -39.684943 -1.2738545 -0.27188458 -389.54583 0 8700 -389.54584 -389.54584 -0.066133308 -0.091679315 -0.13138093 0.024660316 -389.54584 0 8800 -389.54584 -389.54584 -0.00017116514 -0.0011479006 7.517674e-05 0.0005592284 -389.54584 0 8850 -389.54584 -389.54584 -0.00011863182 -0.00012852089 -0.00040753042 0.00018015586 -389.54584 0 Loop time of 0.098516 on 1 procs for 161 steps with 116 atoms 101.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.54583424 -389.545835362 -389.545835362 Force two-norm initial, final = 0.0470988 5.66404e-07 Force max component initial, final = 0.0470728 4.83381e-07 Final line search alpha, max atom move = 1 4.83381e-07 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082008 | 0.082008 | 0.082008 | 0.0 | 83.24 Neigh | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.87 Comm | 0.0035031 | 0.0035031 | 0.0035031 | 0.0 | 3.56 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.17 Other | | 0.01194 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 8850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8850 -389.54133 -389.54133 -12.481301 -38.516841 -1.0729098 2.1458469 -389.54133 0 8900 -389.54134 -389.54134 0.0016559644 0.00095887934 0.0021269276 0.0018820864 -389.54134 0 9000 -389.54134 -389.54134 0.00047352618 0.00037922288 0.00044832087 0.0005930348 -389.54134 0 9100 -389.54134 -389.54134 2.6752446e-06 5.6407816e-06 -1.0747395e-06 3.4596918e-06 -389.54134 0 9197 -389.54134 -389.54134 7.254897e-09 5.5055755e-09 7.8549931e-09 8.4041223e-09 -389.54134 0 Loop time of 0.21878 on 1 procs for 347 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.541334816 -389.541335966 -389.541335966 Force two-norm initial, final = 0.045785 1.54369e-11 Force max component initial, final = 0.0456864 9.96814e-12 Final line search alpha, max atom move = 1 9.96814e-12 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18367 | 0.18367 | 0.18367 | 0.0 | 83.95 Neigh | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.29 Comm | 0.0079746 | 0.0079746 | 0.0079746 | 0.0 | 3.65 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.03 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.15 Other | | 0.02612 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 9197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9197 -389.53671 -389.53671 -11.273002 -37.312923 -0.95138247 4.4452981 -389.53671 0 9200 -389.53671 -389.53671 0.013288992 0.60655665 0.073543006 -0.64023268 -389.53671 0 9300 -389.53671 -389.53671 0.02198023 0.030417402 0.014464514 0.021058775 -389.53671 0 9400 -389.53671 -389.53671 -6.8655411e-05 -6.2881548e-05 -0.00011819635 -2.4888334e-05 -389.53671 0 9408 -389.53671 -389.53671 0.00011546692 0.00011214074 9.2275441e-05 0.00014198457 -389.53671 0 Loop time of 0.132815 on 1 procs for 211 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536710371 -389.536711643 -389.536711643 Force two-norm initial, final = 0.0446147 2.43741e-07 Force max component initial, final = 0.0442576 1.68405e-07 Final line search alpha, max atom move = 1 1.68405e-07 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11138 | 0.11138 | 0.11138 | 0.0 | 83.86 Neigh | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.45 Comm | 0.0047114 | 0.0047114 | 0.0047114 | 0.0 | 3.55 Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.04 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.16 Other | | 0.01586 | | | 11.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 9408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9408 -389.53197 -389.53197 -10.406544 -36.172899 -1.0848381 6.0381047 -389.53197 0 9500 -389.53198 -389.53198 0.001371608 0.014500317 -0.015548115 0.005162622 -389.53198 0 9600 -389.53198 -389.53198 1.9966931e-05 8.6249645e-05 -9.9304062e-05 7.295521e-05 -389.53198 0 9700 -389.53198 -389.53198 5.5573952e-07 2.1651928e-07 -9.2609528e-07 2.3767946e-06 -389.53198 0 9800 -389.53198 -389.53198 -4.9185198e-08 2.0733381e-06 2.1034122e-07 -2.4312349e-06 -389.53198 0 9862 -389.53198 -389.53198 -1.1843643e-08 9.4503918e-09 -1.4090627e-08 -3.0890693e-08 -389.53198 0 Loop time of 0.323328 on 1 procs for 454 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531974779 -389.531976192 -389.531976192 Force two-norm initial, final = 0.0435719 4.71468e-11 Force max component initial, final = 0.0429047 3.66383e-11 Final line search alpha, max atom move = 1 3.66383e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27362 | 0.27362 | 0.27362 | 0.0 | 84.63 Neigh | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.29 Comm | 0.01094 | 0.01094 | 0.01094 | 0.0 | 3.38 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.15 Other | | 0.03723 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 9862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9862 -389.52714 -389.52714 -9.5625435 -34.91784 -1.2603541 7.4905638 -389.52714 0 9900 -389.52714 -389.52714 -0.46707224 -0.68814185 0.32318065 -1.0362555 -389.52714 0 10000 -389.52714 -389.52714 -0.044833522 -0.011233455 -0.025080228 -0.098186883 -389.52714 0 10100 -389.52714 -389.52714 -0.013325819 -0.0011076561 -0.028640954 -0.010228846 -389.52714 0 10200 -389.52714 -389.52714 -0.0004635301 -0.00087516115 -0.00064003844 0.00012460929 -389.52714 0 10300 -389.52714 -389.52714 -8.4077038e-09 -2.0423914e-07 2.1204222e-07 -3.3026189e-08 -389.52714 0 10400 -389.52714 -389.52714 -1.3692616e-08 -1.1863606e-08 -1.0274071e-08 -1.8940172e-08 -389.52714 0 10401 -389.52714 -389.52714 -3.189074e-10 -2.3581339e-09 -2.6801888e-09 4.0816005e-09 -389.52714 0 Loop time of 0.352249 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527143168 -389.52714474 -389.52714474 Force two-norm initial, final = 0.0424677 8.99447e-12 Force max component initial, final = 0.0414155 4.84096e-12 Final line search alpha, max atom move = 1 4.84096e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29691 | 0.29691 | 0.29691 | 0.0 | 84.29 Neigh | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.24 Comm | 0.012191 | 0.012191 | 0.012191 | 0.0 | 3.46 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.15 Other | | 0.04166 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 10401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10401 -389.52223 -389.52223 -8.6382935 -33.526956 -1.4044708 9.0165467 -389.52223 0 10500 -389.52223 -389.52223 0.00946448 -0.00070469056 0.011929428 0.017168702 -389.52223 0 10600 -389.52223 -389.52223 0.0018694363 0.0038179592 0.0033206006 -0.0015302511 -389.52223 0 10700 -389.52223 -389.52223 0.0010699123 0.0022050488 -0.00078945594 0.001794144 -389.52223 0 10800 -389.52223 -389.52223 2.6574855e-07 -4.5731786e-08 -1.3445337e-06 2.1875111e-06 -389.52223 0 10900 -389.52223 -389.52223 -1.4637836e-07 -8.5321879e-08 7.6249815e-09 -3.6143817e-07 -389.52223 0 10951 -389.52223 -389.52223 7.1189982e-09 -5.4528529e-10 -6.6221874e-10 2.2564499e-08 -389.52223 0 Loop time of 0.430992 on 1 procs for 550 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522231145 -389.522232905 -389.522232905 Force two-norm initial, final = 0.0413288 2.81092e-11 Force max component initial, final = 0.0397653 2.67621e-11 Final line search alpha, max atom move = 1 2.67621e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36315 | 0.36315 | 0.36315 | 0.0 | 84.26 Neigh | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.38 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 3.13 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.13 Other | | 0.05206 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10951 -389.51725 -389.51725 -7.7571267 -32.030709 -1.6079955 10.367324 -389.51725 0 11000 -389.51726 -389.51726 0.083403254 0.031665271 0.072838049 0.14570644 -389.51726 0 11100 -389.51726 -389.51726 0.022460003 0.03966082 0.074344907 -0.046625718 -389.51726 0 11200 -389.51726 -389.51726 0.0027541686 0.0057917124 0.0012847283 0.0011860652 -389.51726 0 11300 -389.51726 -389.51726 0.00071033514 0.00016100856 0.0012414433 0.00072855353 -389.51726 0 11400 -389.51726 -389.51726 -5.1902201e-07 -3.9796504e-07 -3.3051964e-07 -8.2858134e-07 -389.51726 0 11500 -389.51726 -389.51726 -1.2752638e-08 -3.05814e-08 -1.6130135e-08 8.4536206e-09 -389.51726 0 11600 -389.51726 -389.51726 1.0512753e-10 -1.8194821e-09 7.7600595e-10 1.3588587e-09 -389.51726 0 11624 -389.51726 -389.51726 -6.5181126e-10 -7.2138306e-10 -5.8177044e-11 -1.1758737e-09 -389.51726 0 Loop time of 0.46671 on 1 procs for 673 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.517254901 -389.517256843 -389.517256843 Force two-norm initial, final = 0.0401277 2.36241e-12 Force max component initial, final = 0.0379902 1.3946e-12 Final line search alpha, max atom move = 1 1.3946e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39308 | 0.39308 | 0.39308 | 0.0 | 84.22 Neigh | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.12 Comm | 0.016206 | 0.016206 | 0.016206 | 0.0 | 3.47 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.04 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.15 Other | | 0.056 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 11624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11624 -389.51223 -389.51223 -6.8981651 -30.412647 -1.8540198 11.572172 -389.51223 0 11700 -389.51223 -389.51223 -0.087691536 -0.20418977 0.095190078 -0.15407492 -389.51223 0 11800 -389.51223 -389.51223 -0.011080322 -0.0049687365 -0.0098941685 -0.018378063 -389.51223 0 11900 -389.51223 -389.51223 -0.00045262481 -0.00011165342 -0.0011209389 -0.00012528216 -389.51223 0 12000 -389.51223 -389.51223 -6.3692709e-05 -8.4879182e-05 -7.1641981e-05 -3.4556963e-05 -389.51223 0 12100 -389.51223 -389.51223 4.5738476e-08 1.0088401e-08 7.0074958e-08 5.7052069e-08 -389.51223 0 12101 -389.51223 -389.51223 -2.1484296e-08 -4.1997425e-08 -8.1229043e-09 -1.4332558e-08 -389.51223 0 Loop time of 0.381739 on 1 procs for 477 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.512231322 -389.512233432 -389.512233432 Force two-norm initial, final = 0.0388436 7.37453e-11 Force max component initial, final = 0.0360706 4.9812e-11 Final line search alpha, max atom move = 1 4.9812e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33034 | 0.33034 | 0.33034 | 0.0 | 86.54 Neigh | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.15 Comm | 0.011498 | 0.011498 | 0.011498 | 0.0 | 3.01 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.13 Other | | 0.03873 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 12101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12101 -389.50718 -389.50718 -6.0315623 -28.675875 -2.1230612 12.704249 -389.50718 0 12200 -389.50718 -389.50718 0.011371907 0.010587344 0.012103112 0.011425265 -389.50718 0 12243 -389.50718 -389.50718 -0.00028348372 -0.00043559024 -0.00068966843 0.00027480751 -389.50718 0 Loop time of 0.090435 on 1 procs for 142 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.507177761 -389.50718003 -389.50718003 Force two-norm initial, final = 0.0375072 7.0688e-06 Force max component initial, final = 0.0340104 2.02282e-06 Final line search alpha, max atom move = 1 2.02282e-06 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076077 | 0.076077 | 0.076077 | 0.0 | 84.12 Neigh | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.63 Comm | 0.0031106 | 0.0031106 | 0.0031106 | 0.0 | 3.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.15 Other | | 0.01051 | | | 11.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 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 : 12243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12243 -389.50211 -389.50211 -5.1683573 -26.815855 -2.4204526 13.731236 -389.50211 0 12300 -389.50211 -389.50211 0.033702215 0.070158189 -0.0034359144 0.03438437 -389.50211 0 12400 -389.50211 -389.50211 1.9767968e-05 0.00014210305 -0.00032960688 0.00024680773 -389.50211 0 12500 -389.50211 -389.50211 1.0542554e-05 1.1366274e-05 1.1341029e-05 8.92036e-06 -389.50211 0 12600 -389.50211 -389.50211 1.3954809e-08 -1.3001685e-07 2.2697126e-07 -5.5089986e-08 -389.50211 0 12700 -389.50211 -389.50211 6.0215427e-09 3.2650535e-09 -4.0138775e-09 1.8813452e-08 -389.50211 0 12771 -389.50211 -389.50211 2.305946e-09 1.6482181e-09 3.3428814e-09 1.9267384e-09 -389.50211 0 Loop time of 0.356268 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502112006 -389.50211441 -389.50211441 Force two-norm initial, final = 0.036104 6.4396e-12 Force max component initial, final = 0.0318041 3.96469e-12 Final line search alpha, max atom move = 1 3.96469e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29944 | 0.29944 | 0.29944 | 0.0 | 84.05 Neigh | 0.0016429 | 0.0016429 | 0.0016429 | 0.0 | 0.46 Comm | 0.012353 | 0.012353 | 0.012353 | 0.0 | 3.47 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.15 Other | | 0.04218 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12771 -389.49705 -389.49705 -4.3284974 -24.861683 -2.7544565 14.630647 -389.49705 0 12800 -389.49705 -389.49705 -0.71432093 -1.4644074 0.96647283 -1.6450282 -389.49705 0 12900 -389.49705 -389.49705 -0.055632651 -0.033406754 -0.07050617 -0.062985029 -389.49705 0 13000 -389.49705 -389.49705 -0.01063864 0.022690936 -0.048992191 -0.0056146657 -389.49705 0 13100 -389.49705 -389.49705 -0.014750638 0.00046804333 -0.029060569 -0.015659388 -389.49705 0 13200 -389.49705 -389.49705 3.5522408e-05 3.3776956e-05 3.8884372e-05 3.3905895e-05 -389.49705 0 13265 -389.49705 -389.49705 1.9064794e-09 -7.5030969e-07 9.7972487e-07 -2.2369574e-07 -389.49705 0 Loop time of 0.388138 on 1 procs for 494 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497052111 -389.497054629 -389.497054629 Force two-norm initial, final = 0.0346591 1.56532e-09 Force max component initial, final = 0.0294862 1.16196e-09 Final line search alpha, max atom move = 1 1.16196e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33422 | 0.33422 | 0.33422 | 0.0 | 86.11 Neigh | 0.0022199 | 0.0022199 | 0.0022199 | 0.0 | 0.57 Comm | 0.011746 | 0.011746 | 0.011746 | 0.0 | 3.03 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.14 Other | | 0.03932 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 126.828 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13265 -389.49202 -389.49202 -3.5120361 -22.816991 -3.1286924 15.409575 -389.49202 0 13300 -389.49202 -389.49202 -0.31378269 0.44173375 -0.67306109 -0.71002073 -389.49202 0 13400 -389.49202 -389.49202 0.0034623994 0.005845661 0.00077754319 0.003763994 -389.49202 0 13500 -389.49202 -389.49202 0.00037355621 0.0014406531 -0.0010400393 0.00072005482 -389.49202 0 13600 -389.49202 -389.49202 2.3301558e-05 3.7142973e-05 2.2833232e-05 9.9284682e-06 -389.49202 0 13700 -389.49202 -389.49202 -4.6035963e-08 -5.0597199e-08 -4.039129e-08 -4.7119398e-08 -389.49202 0 13758 -389.49202 -389.49202 8.7871078e-09 -4.4029031e-08 5.5856447e-08 1.4533908e-08 -389.49202 0 Loop time of 0.333254 on 1 procs for 493 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492016306 -389.492018904 -389.492018904 Force two-norm initial, final = 0.0331838 8.84081e-11 Force max component initial, final = 0.027061 6.62457e-11 Final line search alpha, max atom move = 1 6.62457e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2797 | 0.2797 | 0.2797 | 0.0 | 83.93 Neigh | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 0.55 Comm | 0.011598 | 0.011598 | 0.011598 | 0.0 | 3.48 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.04 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.16 Other | | 0.03943 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13758 -389.48702 -389.48702 -2.7064665 -20.668829 -3.5464138 16.095843 -389.48702 0 13800 -389.48703 -389.48703 0.043909337 0.13623894 0.008561014 -0.013071937 -389.48703 0 13900 -389.48703 -389.48703 0.00014651218 -0.0012525624 -0.00033091947 0.0020230184 -389.48703 0 14000 -389.48703 -389.48703 -0.00016805136 -3.6382464e-05 -0.00021002592 -0.00025774569 -389.48703 0 14100 -389.48703 -389.48703 3.5971941e-05 2.4494507e-05 -1.3132534e-05 9.6553849e-05 -389.48703 0 14200 -389.48703 -389.48703 -1.3102183e-09 2.2035057e-09 2.3690956e-09 -8.5032561e-09 -389.48703 0 14300 -389.48703 -389.48703 4.042679e-09 8.2765979e-09 1.0308378e-09 2.8206013e-09 -389.48703 0 14356 -389.48703 -389.48703 -7.1123018e-10 2.8637064e-10 -2.4014735e-09 -1.8587727e-11 -389.48703 0 Loop time of 0.7897 on 1 procs for 598 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487023057 -389.487025713 -389.487025713 Force two-norm initial, final = 0.0316983 4.35481e-12 Force max component initial, final = 0.0245131 2.84814e-12 Final line search alpha, max atom move = 1 2.84814e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66166 | 0.66166 | 0.66166 | 0.0 | 83.79 Neigh | 0.002516 | 0.002516 | 0.002516 | 0.0 | 0.32 Comm | 0.037421 | 0.037421 | 0.037421 | 0.0 | 4.74 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.08 Other | | 0.08736 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14356 -389.48209 -389.48209 -1.9189802 -18.425817 -4.0056274 16.674503 -389.48209 0 14400 -389.48209 -389.48209 -0.73482345 -0.66075246 -2.4519455 0.90822762 -389.48209 0 14500 -389.48209 -389.48209 -0.040951314 -0.049322871 0.027501007 -0.10103208 -389.48209 0 14600 -389.48209 -389.48209 -0.0043344881 -0.0027707099 -0.0061758183 -0.0040569361 -389.48209 0 14700 -389.48209 -389.48209 -0.0048730931 -0.0049745372 -0.0092277189 -0.00041702322 -389.48209 0 14772 -389.48209 -389.48209 -0.00020526343 -0.0004465673 0.00044032396 -0.00060954695 -389.48209 0 Loop time of 0.268559 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.482091003 -389.482093691 -389.482093691 Force two-norm initial, final = 0.0302203 1.05315e-06 Force max component initial, final = 0.0218528 7.22896e-07 Final line search alpha, max atom move = 1 7.22896e-07 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22604 | 0.22604 | 0.22604 | 0.0 | 84.17 Neigh | 0.0011683 | 0.0011683 | 0.0011683 | 0.0 | 0.44 Comm | 0.0092854 | 0.0092854 | 0.0092854 | 0.0 | 3.46 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.03 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.15 Other | | 0.03159 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14772 -389.47724 -389.47724 -1.1338472 -16.081663 -4.4930837 17.173205 -389.47724 0 14800 -389.47724 -389.47724 -0.023042335 -0.016511651 -0.086348594 0.033733239 -389.47724 0 14900 -389.47724 -389.47724 0.0001592213 -0.0026093363 0.0016364895 0.0014505107 -389.47724 0 15000 -389.47724 -389.47724 -5.6978648e-05 8.6289905e-05 -0.00040044937 0.00014322353 -389.47724 0 15100 -389.47724 -389.47724 -1.6674737e-07 -2.0056098e-07 -2.1286799e-07 -8.6813133e-08 -389.47724 0 15200 -389.47724 -389.47724 2.7072213e-09 4.5085114e-09 1.2929192e-08 -9.3160398e-09 -389.47724 0 15300 -389.47724 -389.47724 9.4128877e-09 1.6833561e-08 4.5343176e-09 6.8707843e-09 -389.47724 0 15345 -389.47724 -389.47724 -3.2518362e-09 6.5977416e-11 -4.9278271e-09 -4.8936588e-09 -389.47724 0 Loop time of 0.449294 on 1 procs for 573 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477238961 -389.477241662 -389.477241662 Force two-norm initial, final = 0.0287925 1.02004e-11 Force max component initial, final = 0.0203672 5.84438e-12 Final line search alpha, max atom move = 1 5.84438e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39235 | 0.39235 | 0.39235 | 0.0 | 87.33 Neigh | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.20 Comm | 0.012602 | 0.012602 | 0.012602 | 0.0 | 2.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.13 Other | | 0.04275 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15345 -389.47249 -389.47249 -0.35127375 -13.62925 -5.013536 17.588964 -389.47249 0 15400 -389.47249 -389.47249 -0.71963449 -0.28099275 -0.77108681 -1.1068239 -389.47249 0 15500 -389.47249 -389.47249 6.7601958e-05 0.00040930947 9.383799e-05 -0.00030034159 -389.47249 0 15600 -389.47249 -389.47249 -1.4542511e-05 -1.3160759e-05 -1.9299177e-05 -1.1167597e-05 -389.47249 0 15700 -389.47249 -389.47249 -9.8120325e-07 -7.4017998e-07 -1.3494121e-06 -8.5401762e-07 -389.47249 0 15800 -389.47249 -389.47249 -3.1817316e-09 -3.5652982e-09 -3.1908602e-09 -2.7890364e-09 -389.47249 0 15810 -389.47249 -389.47249 -4.0056658e-09 -5.5202863e-09 5.1068882e-10 -7.0074e-09 -389.47249 0 Loop time of 0.311849 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472485888 -389.472488582 -389.472488582 Force two-norm initial, final = 0.0274485 1.18896e-11 Force max component initial, final = 0.0208602 8.31045e-12 Final line search alpha, max atom move = 1 8.31045e-12 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26278 | 0.26278 | 0.26278 | 0.0 | 84.26 Neigh | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.23 Comm | 0.01071 | 0.01071 | 0.01071 | 0.0 | 3.43 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.03 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.15 Other | | 0.03707 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15810 -389.46785 -389.46785 0.36607033 -11.14387 -5.6281119 17.870193 -389.46785 0 15900 -389.46785 -389.46785 0.074472601 -0.0043674916 0.13854377 0.089241529 -389.46785 0 16000 -389.46785 -389.46785 0.053445833 0.0032424128 0.14368415 0.013410939 -389.46785 0 16100 -389.46785 -389.46785 0.010868549 0.017048289 0.0060146987 0.0095426605 -389.46785 0 16200 -389.46785 -389.46785 -0.0045151697 -0.0048587663 -0.0045053716 -0.0041813712 -389.46785 0 16300 -389.46785 -389.46785 -5.5236881e-08 -3.6616566e-07 2.3051693e-07 -3.0061919e-08 -389.46785 0 16400 -389.46785 -389.46785 -1.2068241e-08 -1.1976833e-08 -5.5707609e-08 3.1479721e-08 -389.46785 0 16423 -389.46785 -389.46785 -1.5260059e-09 -7.7840455e-10 -2.5352947e-09 -1.2643183e-09 -389.46785 0 Loop time of 0.523776 on 1 procs for 613 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467851022 -389.467853677 -389.467853677 Force two-norm initial, final = 0.0262522 4.42333e-12 Force max component initial, final = 0.0211937 3.00686e-12 Final line search alpha, max atom move = 1 3.00686e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43778 | 0.43778 | 0.43778 | 0.0 | 83.58 Neigh | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.17 Comm | 0.014441 | 0.014441 | 0.014441 | 0.0 | 2.76 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.12 Other | | 0.06986 | | | 13.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16423 -389.46335 -389.46335 1.4548017 -8.1487698 -5.8516972 18.364872 -389.46335 0 16500 -389.46336 -389.46336 -0.44570838 -0.42420648 -0.90704441 -0.0058742535 -389.46336 0 16600 -389.46336 -389.46336 -0.26563423 -0.48890212 -0.20274438 -0.10525618 -389.46336 0 16700 -389.46336 -389.46336 -0.2076888 -0.12737562 -0.10810862 -0.38758214 -389.46336 0 16800 -389.46336 -389.46336 -0.33129915 -0.32969589 -0.38515449 -0.27904707 -389.46336 0 16900 -389.46336 -389.46336 0.00031246809 0.00033039538 0.00042087118 0.00018613769 -389.46336 0 17000 -389.46336 -389.46336 -1.6305825e-08 -4.2529858e-07 -6.1071796e-07 9.8709907e-07 -389.46336 0 17100 -389.46336 -389.46336 5.3715498e-08 5.6268864e-08 5.1751057e-08 5.3126572e-08 -389.46336 0 17200 -389.46336 -389.46336 2.1675122e-08 1.6341437e-08 2.713703e-08 2.1546898e-08 -389.46336 0 17300 -389.46336 -389.46336 1.0432902e-09 1.2228915e-09 2.6920436e-10 1.6377749e-09 -389.46336 0 17331 -389.46336 -389.46336 -2.5042787e-10 1.1171744e-09 -6.4008292e-10 -1.2283751e-09 -389.46336 0 Loop time of 0.68075 on 1 procs for 908 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463352535 -389.463355223 -389.463355223 Force two-norm initial, final = 0.0252296 2.23867e-12 Force max component initial, final = 0.0217804 1.4568e-12 Final line search alpha, max atom move = 1 1.4568e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56034 | 0.56034 | 0.56034 | 0.0 | 82.31 Neigh | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.13 Comm | 0.03321 | 0.03321 | 0.03321 | 0.0 | 4.88 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.13 Other | | 0.08525 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17331 -389.45901 -389.45901 2.9006635 -4.6805783 -5.6797535 19.062322 -389.45901 0 17400 -389.45901 -389.45901 -0.015906785 -0.39616371 0.18597601 0.16246735 -389.45901 0 17500 -389.45901 -389.45901 -0.0001025958 -0.0012030587 -0.0016729556 0.002568227 -389.45901 0 17529 -389.45901 -389.45901 0.0025509977 0.00092320431 0.0079396757 -0.001209887 -389.45901 0 Loop time of 0.157907 on 1 procs for 198 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459006174 -389.459008969 -389.459008969 Force two-norm initial, final = 0.0246634 9.84415e-06 Force max component initial, final = 0.0226076 9.41653e-06 Final line search alpha, max atom move = 1 9.41653e-06 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1371 | 0.1371 | 0.1371 | 0.0 | 86.83 Neigh | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.82 Comm | 0.0044448 | 0.0044448 | 0.0044448 | 0.0 | 2.81 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.11 Other | | 0.01486 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17529 -389.45483 -389.45483 4.3195398 -1.2693148 -5.4678737 19.695808 -389.45483 0 17600 -389.45483 -389.45483 0.016431585 0.046584048 0.024025914 -0.021315207 -389.45483 0 17700 -389.45483 -389.45483 0.00070963816 0.00012324289 0.0028214604 -0.00081578884 -389.45483 0 17800 -389.45483 -389.45483 0.00066470374 0.00084133775 0.00057029874 0.00058247472 -389.45483 0 17900 -389.45483 -389.45483 -5.979188e-06 1.1603332e-05 9.3147837e-06 -3.885568e-05 -389.45483 0 18000 -389.45483 -389.45483 -6.1170268e-09 1.0412411e-09 3.3155989e-08 -5.254831e-08 -389.45483 0 18099 -389.45483 -389.45483 -4.9722071e-11 2.1801331e-09 2.3459971e-09 -4.6752964e-09 -389.45483 0 Loop time of 0.398362 on 1 procs for 570 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454825577 -389.454828473 -389.454828473 Force two-norm initial, final = 0.0247203 7.00121e-12 Force max component initial, final = 0.023359 5.54476e-12 Final line search alpha, max atom move = 1 5.54476e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3344 | 0.3344 | 0.3344 | 0.0 | 83.94 Neigh | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.24 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 3.51 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.03 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.15 Other | | 0.04832 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18099 -389.45082 -389.45082 4.4470932 -0.66224887 -5.5863902 19.589919 -389.45082 0 18100 -389.45082 -389.45082 -7.570954 -8.160395 -9.886705 -4.6657621 -389.45082 0 18200 -389.45082 -389.45082 -0.001771565 -0.017909563 0.033929536 -0.021334667 -389.45082 0 18300 -389.45082 -389.45082 -0.00053997001 -0.0005952665 -0.00074714945 -0.00027749409 -389.45082 0 18400 -389.45082 -389.45082 -5.8132812e-05 2.9325871e-05 -0.0001837065 -2.0017803e-05 -389.45082 0 18500 -389.45082 -389.45082 8.501299e-06 8.4029745e-06 8.679956e-06 8.4209664e-06 -389.45082 0 18600 -389.45082 -389.45082 2.7426192e-09 6.2471086e-10 8.3094494e-10 6.7722018e-09 -389.45082 0 18700 -389.45082 -389.45082 -2.5108124e-09 -1.6818021e-08 -2.342473e-09 1.1628057e-08 -389.45082 0 18723 -389.45082 -389.45082 -1.3216768e-09 -5.2983666e-10 -1.2865119e-09 -2.1486818e-09 -389.45082 0 Loop time of 0.391498 on 1 procs for 624 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450818275 -389.450821032 -389.450821032 Force two-norm initial, final = 0.0245605 5.69354e-12 Force max component initial, final = 0.0232336 2.54828e-12 Final line search alpha, max atom move = 1 2.54828e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32976 | 0.32976 | 0.32976 | 0.0 | 84.23 Neigh | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.15 Comm | 0.013785 | 0.013785 | 0.013785 | 0.0 | 3.52 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.16 Other | | 0.0466 | | | 11.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18723 -389.44698 -389.44698 4.6048436 -0.16829675 -5.8135541 19.796382 -389.44698 0 18800 -389.44698 -389.44698 0.097934758 0.11444126 0.084696055 0.094666962 -389.44698 0 18900 -389.44698 -389.44698 0.023672424 0.037977722 0.011281212 0.021758337 -389.44698 0 19000 -389.44698 -389.44698 0.013772902 0.025015793 0.0056200185 0.010682895 -389.44698 0 19100 -389.44698 -389.44698 0.013070336 0.014888668 0.015013112 0.0093092283 -389.44698 0 19200 -389.44698 -389.44698 8.2153821e-08 2.8553804e-07 -2.126308e-07 1.7355422e-07 -389.44698 0 19300 -389.44698 -389.44698 5.9422156e-08 2.7505377e-07 -6.9348922e-08 -2.7438381e-08 -389.44698 0 19368 -389.44698 -389.44698 2.4201336e-09 3.6171857e-09 5.8878749e-09 -2.2446599e-09 -389.44698 0 Loop time of 0.553371 on 1 procs for 645 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446978208 -389.446980936 -389.446980936 Force two-norm initial, final = 0.0248301 1.08245e-11 Force max component initial, final = 0.0234786 6.98321e-12 Final line search alpha, max atom move = 1 6.98321e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45255 | 0.45255 | 0.45255 | 0.0 | 81.78 Neigh | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.16 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 5.09 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.12 Other | | 0.07094 | | | 12.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19368 -389.44329 -389.44329 5.1048121 0.96633131 -6.0847752 20.43288 -389.44329 0 19400 -389.4433 -389.4433 1.1456918 -0.12793484 3.3835262 0.18148401 -389.4433 0 19500 -389.4433 -389.4433 0.024265761 0.023875777 0.035998794 0.012922712 -389.4433 0 19600 -389.4433 -389.4433 0.016263233 0.019868242 -0.012486843 0.041408298 -389.4433 0 19700 -389.4433 -389.4433 0.01726021 0.025788249 0.012042717 0.013949665 -389.4433 0 19800 -389.4433 -389.4433 -5.2638267e-05 -0.00022394364 -0.00013853371 0.00020456255 -389.4433 0 19900 -389.4433 -389.4433 -7.4105506e-08 -1.5685099e-07 2.059041e-08 -8.6055936e-08 -389.4433 0 20000 -389.4433 -389.4433 -4.2066296e-09 1.1146315e-08 1.9645425e-09 -2.5730746e-08 -389.4433 0 20017 -389.4433 -389.4433 -4.558108e-10 -9.3221953e-10 1.7612114e-09 -2.1964243e-09 -389.4433 0 Loop time of 0.462025 on 1 procs for 649 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443292693 -389.443295543 -389.443295543 Force two-norm initial, final = 0.0256606 4.97896e-12 Force max component initial, final = 0.0242336 2.60494e-12 Final line search alpha, max atom move = 1 2.60494e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3961 | 0.3961 | 0.3961 | 0.0 | 85.73 Neigh | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.38 Comm | 0.014503 | 0.014503 | 0.014503 | 0.0 | 3.14 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.14 Other | | 0.04891 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20017 -389.43975 -389.43975 5.5088994 1.9515625 -6.3857288 20.960865 -389.43975 0 20100 -389.43975 -389.43975 0.095687576 0.0042131059 0.3141948 -0.031345179 -389.43975 0 20200 -389.43975 -389.43975 0.24362705 0.47291607 0.093611428 0.16435365 -389.43975 0 20300 -389.43975 -389.43975 0.14512399 0.20664164 0.13796032 0.090770017 -389.43975 0 20400 -389.43975 -389.43975 0.0050617769 0.0045967185 0.0051776261 0.0054109861 -389.43975 0 20500 -389.43975 -389.43975 -9.2458049e-05 -8.0554558e-05 -8.9865604e-05 -0.00010695399 -389.43975 0 20600 -389.43975 -389.43975 4.7227133e-09 1.253726e-10 6.0224367e-09 8.0203305e-09 -389.43975 0 20700 -389.43975 -389.43975 1.1439929e-08 1.5193233e-08 1.2956656e-08 6.1698995e-09 -389.43975 0 20726 -389.43975 -389.43975 -4.687846e-09 -3.0276481e-09 -1.8893956e-09 -9.1464944e-09 -389.43975 0 Loop time of 0.466561 on 1 procs for 709 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43974821 -389.439751151 -389.439751151 Force two-norm initial, final = 0.0264257 1.17945e-11 Force max component initial, final = 0.02486 1.08477e-11 Final line search alpha, max atom move = 1 1.08477e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39121 | 0.39121 | 0.39121 | 0.0 | 83.85 Neigh | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.32 Comm | 0.016505 | 0.016505 | 0.016505 | 0.0 | 3.54 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.04 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.15 Other | | 0.05647 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20726 -389.43633 -389.43633 5.8613981 2.8801996 -6.7304205 21.434415 -389.43633 0 20800 -389.43633 -389.43633 1.2094287 1.7599433 0.82735408 1.0409886 -389.43633 0 20900 -389.43633 -389.43633 -0.084728563 0.056137131 -0.47925591 0.16893309 -389.43633 0 21000 -389.43633 -389.43633 -0.020918728 -0.017703966 -0.14892496 0.10387274 -389.43633 0 21100 -389.43633 -389.43633 -0.0042173503 -0.013298014 -0.0016231822 0.002269145 -389.43633 0 21200 -389.43633 -389.43633 -0.001368638 0.0022832043 -0.0054968292 -0.00089228912 -389.43633 0 21300 -389.43633 -389.43633 -0.0007555754 -0.0011082319 -0.00078215972 -0.00037633454 -389.43633 0 21400 -389.43633 -389.43633 -2.0326374e-06 -5.3160352e-06 -7.1529639e-06 6.3710868e-06 -389.43633 0 21454 -389.43633 -389.43633 -9.1210589e-06 -6.3680544e-06 -1.2708558e-05 -8.2865646e-06 -389.43633 0 Loop time of 0.62952 on 1 procs for 728 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436331182 -389.436334204 -389.436334204 Force two-norm initial, final = 0.0271823 1.98847e-08 Force max component initial, final = 0.0254218 1.50731e-08 Final line search alpha, max atom move = 1 1.50731e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54384 | 0.54384 | 0.54384 | 0.0 | 86.39 Neigh | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 0.24 Comm | 0.016407 | 0.016407 | 0.016407 | 0.0 | 2.61 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.12 Other | | 0.06683 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21454 -389.43303 -389.43303 6.1577155 3.7310979 -7.1126788 21.854727 -389.43303 0 21500 -389.43303 -389.43303 -0.17032957 0.02594114 -0.0055067509 -0.53142311 -389.43303 0 21600 -389.43303 -389.43303 -0.057114736 -0.038201234 -0.072819995 -0.060322978 -389.43303 0 21700 -389.43303 -389.43303 -0.0013291939 -0.0013450648 -0.0085130916 0.0058705747 -389.43303 0 21800 -389.43303 -389.43303 -0.00032188622 0.0019024168 -0.0034291267 0.00056105115 -389.43303 0 21900 -389.43303 -389.43303 -2.7569652e-05 -1.7206375e-05 -3.5152932e-05 -3.0349649e-05 -389.43303 0 22000 -389.43303 -389.43303 -1.2543904e-08 -1.351982e-08 -1.2579693e-08 -1.15322e-08 -389.43303 0 22041 -389.43303 -389.43303 4.0514957e-09 5.3190751e-09 2.9938823e-09 3.8415296e-09 -389.43303 0 Loop time of 0.434774 on 1 procs for 587 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433028144 -389.433031237 -389.433031237 Force two-norm initial, final = 0.0279166 9.63651e-12 Force max component initial, final = 0.0259205 6.30863e-12 Final line search alpha, max atom move = 1 6.30863e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35981 | 0.35981 | 0.35981 | 0.0 | 82.76 Neigh | 0.0016141 | 0.0016141 | 0.0016141 | 0.0 | 0.37 Comm | 0.013911 | 0.013911 | 0.013911 | 0.0 | 3.20 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.03 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.13 Other | | 0.05874 | | | 13.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22041 -389.42983 -389.42983 6.4180682 4.5280681 -7.5159106 22.242047 -389.42983 0 22100 -389.42983 -389.42983 0.042672909 1.1292524 -0.88996961 -0.11126409 -389.42983 0 22200 -389.42983 -389.42983 0.00028674863 -0.00050429133 0.00012379741 0.0012407398 -389.42983 0 22300 -389.42983 -389.42983 2.7220448e-05 2.2924695e-05 6.1692298e-05 -2.9556502e-06 -389.42983 0 22400 -389.42983 -389.42983 -2.6480048e-06 -6.9870767e-07 -2.8017638e-06 -4.443543e-06 -389.42983 0 22463 -389.42983 -389.42983 -2.7394453e-08 1.4739515e-07 2.4439525e-08 -2.5401803e-07 -389.42983 0 Loop time of 0.290972 on 1 procs for 422 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429825706 -389.429828864 -389.429828864 Force two-norm initial, final = 0.0286421 3.73981e-10 Force max component initial, final = 0.0263801 3.01272e-10 Final line search alpha, max atom move = 1 3.01272e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2434 | 0.2434 | 0.2434 | 0.0 | 83.65 Neigh | 0.0018058 | 0.0018058 | 0.0018058 | 0.0 | 0.62 Comm | 0.01031 | 0.01031 | 0.01031 | 0.0 | 3.54 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.17 Other | | 0.03487 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22463 -389.42671 -389.42671 6.588677 5.2154617 -7.998556 22.549125 -389.42671 0 22500 -389.42671 -389.42671 0.24614983 0.12748326 0.28390016 0.32706608 -389.42671 0 22600 -389.42671 -389.42671 0.066550312 0.068896391 0.10591915 0.024835398 -389.42671 0 22700 -389.42671 -389.42671 0.088952591 0.11841473 0.0084299112 0.14001313 -389.42671 0 22800 -389.42671 -389.42671 0.0039011884 0.0013763308 0.0063765722 0.0039506622 -389.42671 0 22900 -389.42671 -389.42671 3.8389372e-06 -0.0001193004 -1.1916918e-05 0.00014273413 -389.42671 0 22905 -389.42671 -389.42671 -0.00045841237 -0.00048705132 -0.00045032629 -0.0004378595 -389.42671 0 Loop time of 0.298378 on 1 procs for 442 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426710412 -389.426713617 -389.426713617 Force two-norm initial, final = 0.0293079 9.43767e-07 Force max component initial, final = 0.0267445 5.77671e-07 Final line search alpha, max atom move = 1 5.77671e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24073 | 0.24073 | 0.24073 | 0.0 | 80.68 Neigh | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.58 Comm | 0.0098743 | 0.0098743 | 0.0098743 | 0.0 | 3.31 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.14 Other | | 0.04553 | | | 15.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22905 -389.42367 -389.42367 6.7760499 5.8913837 -8.4356943 22.87246 -389.42367 0 23000 -389.42367 -389.42367 0.0034075489 0.040937385 -0.0058751807 -0.024839557 -389.42367 0 23100 -389.42367 -389.42367 0.015505949 0.02757418 0.00022451663 0.01871915 -389.42367 0 23169 -389.42367 -389.42367 -0.0042875308 0.023861702 0.029411453 -0.066135747 -389.42367 0 Loop time of 0.153301 on 1 procs for 264 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423669156 -389.42367242 -389.42367242 Force two-norm initial, final = 0.0299942 9.25116e-05 Force max component initial, final = 0.0271283 7.844e-05 Final line search alpha, max atom move = 1 7.844e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12895 | 0.12895 | 0.12895 | 0.0 | 84.12 Neigh | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.79 Comm | 0.005332 | 0.005332 | 0.005332 | 0.0 | 3.48 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.03 Modify | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.14 Other | | 0.01754 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23169 -389.42069 -389.42069 7.5510948 7.066986 -8.0548125 23.641111 -389.42069 0 23200 -389.42069 -389.42069 -0.41278173 0.65754473 -0.77482072 -1.1210692 -389.42069 0 23300 -389.42069 -389.42069 -0.2423742 -0.32851382 -0.41252787 0.013919093 -389.42069 0 23400 -389.42069 -389.42069 -0.011429804 -0.030199457 -0.011812787 0.007722832 -389.42069 0 23500 -389.42069 -389.42069 -0.0042746462 -0.0039891825 -0.0058177091 -0.003017047 -389.42069 0 23542 -389.42069 -389.42069 0.0067629968 0.016171827 -0.0019067919 0.0060239551 -389.42069 0 Loop time of 0.222668 on 1 procs for 373 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420690276 -389.42069375 -389.42069375 Force two-norm initial, final = 0.0310365 2.06518e-05 Force max component initial, final = 0.0280402 1.91811e-05 Final line search alpha, max atom move = 1 1.91811e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18691 | 0.18691 | 0.18691 | 0.0 | 83.94 Neigh | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.54 Comm | 0.0078754 | 0.0078754 | 0.0078754 | 0.0 | 3.54 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.04 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.15 Other | | 0.02626 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23542 -389.41777 -389.41777 8.8892389 8.6764277 -7.065351 25.05664 -389.41777 0 23600 -389.41777 -389.41777 -0.032823694 0.37105338 -0.5243121 0.054787635 -389.41777 0 23700 -389.41777 -389.41777 -0.069766797 -0.088039662 -0.0032341746 -0.11802656 -389.41777 0 23714 -389.41777 -389.41777 0.0065314392 0.05935483 -0.04666002 0.0068995079 -389.41777 0 Loop time of 0.102648 on 1 procs for 172 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417769072 -389.417772959 -389.417772959 Force two-norm initial, final = 0.0328146 9.07023e-05 Force max component initial, final = 0.0297194 7.04002e-05 Final line search alpha, max atom move = 1 7.04002e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085344 | 0.085344 | 0.085344 | 0.0 | 83.14 Neigh | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 1.74 Comm | 0.0036578 | 0.0036578 | 0.0036578 | 0.0 | 3.56 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.04 Modify | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.15 Other | | 0.01166 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23714 -389.4149 -389.4149 10.123733 10.208367 -6.0538777 26.21671 -389.4149 0 23800 -389.41491 -389.41491 -0.066168914 -0.088150581 -0.063940143 -0.046416019 -389.41491 0 23884 -389.41491 -389.41491 0.00043892034 0.018685282 0.0084254448 -0.025793965 -389.41491 0 Loop time of 0.122679 on 1 procs for 170 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414901991 -389.414906234 -389.414906234 Force two-norm initial, final = 0.0344128 3.92459e-05 Force max component initial, final = 0.0310957 3.05939e-05 Final line search alpha, max atom move = 1 3.05939e-05 Iterations, force evaluations = 170 340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10179 | 0.10179 | 0.10179 | 0.0 | 82.97 Neigh | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 1.57 Comm | 0.0043449 | 0.0043449 | 0.0043449 | 0.0 | 3.54 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.14 Other | | 0.01443 | | | 11.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23884 -389.41208 -389.41208 10.903307 10.981482 -4.9714717 26.699911 -389.41208 0 23900 -389.41209 -389.41209 -0.5220607 0.53374823 -2.9432304 0.8433001 -389.41209 0 24000 -389.41209 -389.41209 -0.06933683 -0.0049105952 -0.13369647 -0.069403428 -389.41209 0 24100 -389.41209 -389.41209 -0.039905969 0.035206525 -0.12044055 -0.034483885 -389.41209 0 24168 -389.41209 -389.41209 -0.048366913 -0.02288592 -0.090955723 -0.031259096 -389.41209 0 Loop time of 0.190607 on 1 procs for 284 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412082246 -389.412086599 -389.412086599 Force two-norm initial, final = 0.0350196 0.000126525 Force max component initial, final = 0.0316693 0.000107889 Final line search alpha, max atom move = 1 0.000107889 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15901 | 0.15901 | 0.15901 | 0.0 | 83.42 Neigh | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.96 Comm | 0.0067904 | 0.0067904 | 0.0067904 | 0.0 | 3.56 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.15 Other | | 0.02263 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24168 -389.4093 -389.4093 11.557548 11.625385 -4.0305669 27.077826 -389.4093 0 24200 -389.4093 -389.4093 -0.97931341 -0.7789868 -1.8257691 -0.33318436 -389.4093 0 24300 -389.4093 -389.4093 0.45540635 0.77998113 -0.55275446 1.1389924 -389.4093 0 24400 -389.4093 -389.4093 0.15489585 0.21546451 0.55194552 -0.30272248 -389.4093 0 24500 -389.4093 -389.4093 0.12130615 0.011655489 0.21738888 0.13487408 -389.4093 0 24570 -389.4093 -389.4093 -0.0030166448 0.0054096795 -0.019498714 0.0050391003 -389.4093 0 Loop time of 0.262179 on 1 procs for 402 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409298946 -389.409303432 -389.409303432 Force two-norm initial, final = 0.0355408 2.51222e-05 Force max component initial, final = 0.032118 2.31291e-05 Final line search alpha, max atom move = 1 2.31291e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21946 | 0.21946 | 0.21946 | 0.0 | 83.71 Neigh | 0.0018129 | 0.0018129 | 0.0018129 | 0.0 | 0.69 Comm | 0.0092912 | 0.0092912 | 0.0092912 | 0.0 | 3.54 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.03 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.16 Other | | 0.03111 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24570 -389.40654 -389.40654 12.269838 12.253219 -2.9099506 27.466246 -389.40654 0 24600 -389.40655 -389.40655 1.9005245 1.823078 2.4371656 1.4413299 -389.40655 0 24700 -389.40655 -389.40655 -0.3441534 -0.11418919 -0.82432376 -0.093947251 -389.40655 0 24800 -389.40655 -389.40655 -0.017397449 -0.31151333 0.2404005 0.018920485 -389.40655 0 24900 -389.40655 -389.40655 0.09910598 0.083007399 0.14228424 0.072026298 -389.40655 0 24978 -389.40655 -389.40655 0.0001690837 0.00058320928 -5.7955303e-05 -1.8002883e-05 -389.40655 0 Loop time of 0.261922 on 1 procs for 408 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406541607 -389.406546093 -389.406546093 Force two-norm initial, final = 0.0360941 6.94532e-06 Force max component initial, final = 0.0325793 1.48964e-06 Final line search alpha, max atom move = 1 1.48964e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21798 | 0.21798 | 0.21798 | 0.0 | 83.22 Neigh | 0.0026457 | 0.0026457 | 0.0026457 | 0.0 | 1.01 Comm | 0.0094638 | 0.0094638 | 0.0094638 | 0.0 | 3.61 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.15 Other | | 0.03136 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24978 -389.4038 -389.4038 13.039083 13.003314 -1.8088308 27.922766 -389.4038 0 25000 -389.4038 -389.4038 0.17798165 2.4391284 -1.1703955 -0.73478793 -389.4038 0 25100 -389.4038 -389.4038 1.5113086 0.70775544 1.5438293 2.2823412 -389.4038 0 25200 -389.4038 -389.4038 0.10987547 0.32818012 -0.10477678 0.10622307 -389.4038 0 25300 -389.4038 -389.4038 0.12605354 0.32549608 0.03931308 0.013351454 -389.4038 0 25400 -389.4038 -389.4038 0.010447479 0.016231182 0.028105488 -0.012994232 -389.4038 0 25500 -389.4038 -389.4038 0.00034134633 0.00061951798 -8.8999204e-05 0.00049352021 -389.4038 0 25600 -389.4038 -389.4038 7.6540576e-05 0.00010769519 4.0502328e-05 8.1424211e-05 -389.4038 0 25661 -389.4038 -389.4038 2.425232e-05 3.3291968e-05 1.4657875e-05 2.4807116e-05 -389.4038 0 Loop time of 0.453801 on 1 procs for 683 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40379927 -389.403803865 -389.403803865 Force two-norm initial, final = 0.0368455 5.23711e-08 Force max component initial, final = 0.0331213 3.94903e-08 Final line search alpha, max atom move = 1 3.94903e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38032 | 0.38032 | 0.38032 | 0.0 | 83.81 Neigh | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.47 Comm | 0.015963 | 0.015963 | 0.015963 | 0.0 | 3.52 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.03 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.16 Other | | 0.05449 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25661 -389.40107 -389.40107 11.741146 8.956913 -1.0838573 27.350383 -389.40107 0 25700 -389.40107 -389.40107 -0.13432694 -0.5915407 -1.1405422 1.3291021 -389.40107 0 25800 -389.40107 -389.40107 -0.44329722 -0.6321412 -0.48878124 -0.20896921 -389.40107 0 25900 -389.40107 -389.40107 -0.26116574 -0.51470534 -0.1618576 -0.10693428 -389.40107 0 26000 -389.40107 -389.40107 -0.13667613 -0.20218501 -0.14683229 -0.061011089 -389.40107 0 26100 -389.40107 -389.40107 0.00046282072 0.0024106221 0.00046048941 -0.0014826493 -389.40107 0 26199 -389.40107 -389.40107 -9.1538161e-09 -2.575031e-07 3.5304258e-08 1.947374e-07 -389.40107 0 Loop time of 0.392114 on 1 procs for 538 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401066837 -389.401071121 -389.401071121 Force two-norm initial, final = 0.0343864 1.74261e-09 Force max component initial, final = 0.032443 4.57725e-10 Final line search alpha, max atom move = 1 4.57725e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33334 | 0.33334 | 0.33334 | 0.0 | 85.01 Neigh | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.32 Comm | 0.012851 | 0.012851 | 0.012851 | 0.0 | 3.28 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.15 Other | | 0.044 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26199 -389.39836 -389.39836 2.7140719 -12.899025 -1.774303 22.815544 -389.39836 0 26200 -389.39836 -389.39836 -5.7905319 -6.2983652 -5.926961 -5.1462694 -389.39836 0 26300 -389.39836 -389.39836 -0.29177843 -0.80846498 0.42519344 -0.49206376 -389.39836 0 26400 -389.39836 -389.39836 -0.51486218 -0.6827506 -0.44250335 -0.41933261 -389.39836 0 26500 -389.39836 -389.39836 -0.22223286 -0.26800573 -0.14608057 -0.25261228 -389.39836 0 26600 -389.39836 -389.39836 0.037450081 0.10222422 0.033907457 -0.023781437 -389.39836 0 26700 -389.39836 -389.39836 0.0014628233 0.0014354732 0.0016247617 0.0013282351 -389.39836 0 26800 -389.39836 -389.39836 4.7575003e-06 4.4481641e-06 4.7175305e-06 5.1068064e-06 -389.39836 0 26841 -389.39836 -389.39836 -1.0950566e-06 -1.7811003e-06 8.5006679e-06 -1.0004737e-05 -389.39836 0 Loop time of 0.457551 on 1 procs for 642 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398360252 -389.398363257 -389.398363257 Force two-norm initial, final = 0.0312768 1.58396e-08 Force max component initial, final = 0.0270642 1.18675e-08 Final line search alpha, max atom move = 1 1.18675e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3879 | 0.3879 | 0.3879 | 0.0 | 84.78 Neigh | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.20 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 3.36 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.14 Other | | 0.05258 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26841 -389.39566 -389.39566 2.3035224 -14.93792 -0.87722171 22.725709 -389.39566 0 26900 -389.39566 -389.39566 -0.017714763 0.0051694797 -0.021568979 -0.036744789 -389.39566 0 27000 -389.39566 -389.39566 0.0097537561 0.009946643 0.0083042256 0.0110104 -389.39566 0 27100 -389.39566 -389.39566 1.1282885e-06 -2.2013511e-05 1.5336916e-05 1.0061461e-05 -389.39566 0 27133 -389.39566 -389.39566 2.495123e-06 -7.5358205e-05 1.1420425e-05 7.142315e-05 -389.39566 0 Loop time of 0.251092 on 1 procs for 292 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395661168 -389.395664204 -389.395664204 Force two-norm initial, final = 0.0323847 1.24654e-07 Force max component initial, final = 0.0269577 8.9394e-08 Final line search alpha, max atom move = 1 8.9394e-08 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20784 | 0.20784 | 0.20784 | 0.0 | 82.77 Neigh | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.24 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 7.77 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.13 Other | | 0.02277 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27133 -389.39298 -389.39298 3.1609389 -14.065839 0.2457315 23.302924 -389.39298 0 27200 -389.39299 -389.39299 0.82828456 0.2348494 0.75039601 1.4996083 -389.39299 0 27300 -389.39299 -389.39299 0.14027602 -0.23785652 0.40120226 0.25748231 -389.39299 0 27400 -389.39299 -389.39299 0.011796886 0.017817096 0.020770595 -0.0031970323 -389.39299 0 27489 -389.39299 -389.39299 -1.9237025e-05 0.00065184834 0.00025054337 -0.00096010279 -389.39299 0 Loop time of 0.355979 on 1 procs for 356 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392982098 -389.392985264 -389.392985264 Force two-norm initial, final = 0.0324025 8.97329e-06 Force max component initial, final = 0.0276426 2.43297e-06 Final line search alpha, max atom move = 1 2.43297e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29799 | 0.29799 | 0.29799 | 0.0 | 83.71 Neigh | 0.018038 | 0.018038 | 0.018038 | 0.0 | 5.07 Comm | 0.0088999 | 0.0088999 | 0.0088999 | 0.0 | 2.50 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.10 Other | | 0.03062 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27489 -389.39034 -389.39034 3.9676385 -13.323351 1.3578925 23.868374 -389.39034 0 27500 -389.39034 -389.39034 0.24226736 0.74541209 0.25661821 -0.27522823 -389.39034 0 27600 -389.39034 -389.39034 -0.012953134 -0.11722803 0.04281276 0.03555587 -389.39034 0 27700 -389.39034 -389.39034 -0.00048390552 -0.000808798 0.0013403527 -0.0019832713 -389.39034 0 27800 -389.39034 -389.39034 -1.1982942e-05 -1.2053475e-05 -1.2484374e-05 -1.1410977e-05 -389.39034 0 27844 -389.39034 -389.39034 -1.2688461e-06 -1.2112634e-06 -1.3133411e-06 -1.2819339e-06 -389.39034 0 Loop time of 0.246102 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 = energy tolerance Energy initial, next-to-last, final = -389.390337514 -389.390340807 -389.390340807 Force two-norm initial, final = 0.032584 4.01575e-09 Force max component initial, final = 0.0283135 1.55795e-09 Final line search alpha, max atom move = 1 1.55795e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20721 | 0.20721 | 0.20721 | 0.0 | 84.20 Neigh | 0.001821 | 0.001821 | 0.001821 | 0.0 | 0.74 Comm | 0.0084088 | 0.0084088 | 0.0084088 | 0.0 | 3.42 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.05 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.13 Other | | 0.02821 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14678 ave 14678 max 14678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14678 Ave neighs/atom = 126.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27844 -389.38774 -389.38774 4.8225245 -12.492898 2.482483 24.477989 -389.38774 0 27900 -389.38774 -389.38774 -2.7353452 -2.1820494 -4.0606503 -1.9633357 -389.38774 0 28000 -389.38775 -389.38775 -0.18846431 -0.0516619 0.026407957 -0.540139 -389.38775 0 28100 -389.38775 -389.38775 -0.07799065 -0.10721367 0.092776615 -0.21953489 -389.38775 0 28200 -389.38775 -389.38775 -0.00021930206 -0.0015419804 0.0010814866 -0.00019741241 -389.38775 0 28300 -389.38775 -389.38775 1.1237344e-05 -0.00027630806 0.00023367476 7.6345336e-05 -389.38775 0 28400 -389.38775 -389.38775 -1.5833198e-08 -8.1446968e-08 -1.2018071e-06 1.2357544e-06 -389.38775 0 28500 -389.38775 -389.38775 -3.1249797e-09 -1.1692612e-08 5.0158873e-10 1.8160846e-09 -389.38775 0 28525 -389.38775 -389.38775 4.101473e-09 3.482418e-09 3.5889654e-09 5.2330357e-09 -389.38775 0 Loop time of 0.749642 on 1 procs for 681 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387741758 -389.387745217 -389.387745217 Force two-norm initial, final = 0.0328559 1.08819e-11 Force max component initial, final = 0.0290368 6.20749e-12 Final line search alpha, max atom move = 1 6.20749e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63886 | 0.63886 | 0.63886 | 0.0 | 85.22 Neigh | 0.0024831 | 0.0024831 | 0.0024831 | 0.0 | 0.33 Comm | 0.014684 | 0.014684 | 0.014684 | 0.0 | 1.96 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.09 Other | | 0.09282 | | | 12.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28525 -389.38521 -389.38521 5.7093093 -11.613711 3.6117959 25.129843 -389.38521 0 28600 -389.38521 -389.38521 0.014867366 0.20320408 -0.041554215 -0.11704777 -389.38521 0 28700 -389.38521 -389.38521 -2.1322671e-05 0.00013234512 0.0030914795 -0.0032877926 -389.38521 0 28800 -389.38521 -389.38521 4.1878857e-05 0.00010607819 7.7677499e-06 1.179063e-05 -389.38521 0 28900 -389.38521 -389.38521 1.3718881e-07 2.1638419e-05 -3.6409583e-05 1.518273e-05 -389.38521 0 29000 -389.38521 -389.38521 -5.3514269e-08 -4.2886899e-08 -6.1729874e-08 -5.5926033e-08 -389.38521 0 29100 -389.38521 -389.38521 5.3514332e-09 1.6501806e-08 1.2907704e-09 -1.7382771e-09 -389.38521 0 29200 -389.38521 -389.38521 -8.4665158e-10 -1.9790053e-09 1.8378042e-09 -2.3987537e-09 -389.38521 0 29225 -389.38521 -389.38521 9.7924917e-11 2.5797641e-09 1.1979525e-10 -2.4057846e-09 -389.38521 0 Loop time of 0.402154 on 1 procs for 700 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385209492 -389.385213124 -389.385213124 Force two-norm initial, final = 0.0332466 4.65101e-12 Force max component initial, final = 0.0298103 3.06034e-12 Final line search alpha, max atom move = 1 3.06034e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34286 | 0.34286 | 0.34286 | 0.0 | 85.26 Neigh | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.30 Comm | 0.013482 | 0.013482 | 0.013482 | 0.0 | 3.35 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.15 Other | | 0.04388 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29225 -389.38275 -389.38275 7.005937 -10.143004 4.7847522 26.376062 -389.38275 0 29300 -389.38276 -389.38276 0.45630567 0.24149031 0.59808691 0.52933979 -389.38276 0 29400 -389.38276 -389.38276 0.24351946 0.091611617 0.34759851 0.29134824 -389.38276 0 29500 -389.38276 -389.38276 0.18790379 0.24274881 0.16167412 0.15928843 -389.38276 0 29600 -389.38276 -389.38276 -0.0015735044 0.0039620339 0.014398257 -0.023080804 -389.38276 0 29700 -389.38276 -389.38276 -0.0014457996 -0.01345665 -0.00077940452 0.0098986558 -389.38276 0 29800 -389.38276 -389.38276 7.8367566e-05 0.00010051947 8.1279931e-05 5.3303298e-05 -389.38276 0 29900 -389.38276 -389.38276 -1.9558063e-05 -2.3225326e-05 -2.6944103e-05 -8.5047587e-06 -389.38276 0 30000 -389.38276 -389.38276 -2.8972398e-09 6.7999463e-09 -9.830063e-09 -5.6616027e-09 -389.38276 0 30100 -389.38276 -389.38276 -2.5269875e-09 -3.8660756e-09 -4.6823283e-09 9.6744127e-10 -389.38276 0 30200 -389.38276 -389.38276 -1.7255132e-09 1.7830198e-09 -8.6406052e-11 -6.8731533e-09 -389.38276 0 30206 -389.38276 -389.38276 5.5554494e-09 4.2953026e-09 5.0857788e-09 7.2852667e-09 -389.38276 0 Loop time of 0.685392 on 1 procs for 981 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382753756 -389.382757723 -389.382757723 Force two-norm initial, final = 0.0341382 1.18399e-11 Force max component initial, final = 0.0312889 8.64203e-12 Final line search alpha, max atom move = 1 8.64203e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59591 | 0.59591 | 0.59591 | 0.0 | 86.94 Neigh | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.25 Comm | 0.020359 | 0.020359 | 0.020359 | 0.0 | 2.97 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.13 Other | | 0.06633 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30206 -389.38038 -389.38038 8.4410191 -8.4529856 5.9020677 27.873975 -389.38038 0 30300 -389.38039 -389.38039 -0.038702594 0.15420571 -0.090162732 -0.18015076 -389.38039 0 30400 -389.38039 -389.38039 -0.0031464305 -0.002034341 -0.0051702949 -0.0022346557 -389.38039 0 30500 -389.38039 -389.38039 -5.0388331e-05 -2.2388979e-05 -4.9776207e-05 -7.8999806e-05 -389.38039 0 30600 -389.38039 -389.38039 -0.00014832662 -0.00012658972 -0.00017902506 -0.00013936508 -389.38039 0 30700 -389.38039 -389.38039 1.1161199e-07 -3.1665901e-08 2.6759296e-07 9.8908907e-08 -389.38039 0 30760 -389.38039 -389.38039 1.6373119e-09 3.445361e-10 2.5133233e-09 2.0540763e-09 -389.38039 0 Loop time of 0.337723 on 1 procs for 554 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380384525 -389.380388932 -389.380388932 Force two-norm initial, final = 0.0354064 5.42123e-12 Force max component initial, final = 0.0330662 2.98154e-12 Final line search alpha, max atom move = 1 2.98154e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28638 | 0.28638 | 0.28638 | 0.0 | 84.80 Neigh | 0.0018761 | 0.0018761 | 0.0018761 | 0.0 | 0.56 Comm | 0.011469 | 0.011469 | 0.011469 | 0.0 | 3.40 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.15 Other | | 0.03741 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30760 -389.37811 -389.37811 9.8876547 -6.7547053 6.9922519 29.425417 -389.37811 0 30800 -389.37812 -389.37812 2.5351665 0.089925426 4.7752894 2.7402847 -389.37812 0 30900 -389.37812 -389.37812 0.44588061 0.01729856 0.79164111 0.52870216 -389.37812 0 31000 -389.37812 -389.37812 0.18188039 -0.18451566 0.23331615 0.49684067 -389.37812 0 31100 -389.37812 -389.37812 0.1304223 0.17287982 0.14042339 0.077963674 -389.37812 0 31200 -389.37812 -389.37812 0.0057332291 0.0064188709 0.0065547088 0.0042261076 -389.37812 0 31300 -389.37812 -389.37812 -1.1900327e-05 -1.1950142e-06 3.6359342e-05 -7.0865308e-05 -389.37812 0 31400 -389.37812 -389.37812 3.6848047e-09 -5.8546161e-09 4.0796046e-09 1.2829426e-08 -389.37812 0 31500 -389.37812 -389.37812 -4.5178076e-08 -3.3994431e-08 -5.0465868e-08 -5.1073928e-08 -389.37812 0 31519 -389.37812 -389.37812 1.4389777e-08 1.2106196e-08 8.0335696e-09 2.3029566e-08 -389.37812 0 Loop time of 0.534171 on 1 procs for 759 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378111652 -389.378116562 -389.378116562 Force two-norm initial, final = 0.0369279 3.38178e-11 Force max component initial, final = 0.0349071 2.73192e-11 Final line search alpha, max atom move = 1 2.73192e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4704 | 0.4704 | 0.4704 | 0.0 | 88.06 Neigh | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.23 Comm | 0.014665 | 0.014665 | 0.014665 | 0.0 | 2.75 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.12 Other | | 0.04711 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31519 -389.37595 -389.37595 10.475629 -5.7797504 6.9468231 30.259815 -389.37595 0 31600 -389.37595 -389.37595 0.067613608 0.025598039 0.053216726 0.12402606 -389.37595 0 31700 -389.37595 -389.37595 0.0017338643 0.0071349668 -0.0002018811 -0.0017314929 -389.37595 0 31800 -389.37595 -389.37595 6.9795414e-05 6.0479961e-05 7.728426e-05 7.1622022e-05 -389.37595 0 31900 -389.37595 -389.37595 -9.8494506e-09 -1.1169795e-05 1.1964902e-05 -8.2465529e-07 -389.37595 0 32000 -389.37595 -389.37595 -7.3784295e-09 -2.119284e-09 -1.4030389e-08 -5.9856153e-09 -389.37595 0 32016 -389.37595 -389.37595 -1.9399833e-08 2.7182151e-09 -3.8537869e-08 -2.2379846e-08 -389.37595 0 Loop time of 0.319422 on 1 procs for 497 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3759491 -389.375954317 -389.375954317 Force two-norm initial, final = 0.0376352 5.35266e-11 Force max component initial, final = 0.0358975 4.57188e-11 Final line search alpha, max atom move = 1 4.57188e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27359 | 0.27359 | 0.27359 | 0.0 | 85.65 Neigh | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.37 Comm | 0.010346 | 0.010346 | 0.010346 | 0.0 | 3.24 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.14 Other | | 0.03374 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32016 -389.37391 -389.37391 11.080553 -4.7747739 6.8718837 31.144549 -389.37391 0 32100 -389.37392 -389.37392 -0.83468434 -1.1510464 0.36011018 -1.7131168 -389.37392 0 32200 -389.37392 -389.37392 -0.37021019 0.076915876 -0.73855761 -0.44898883 -389.37392 0 32300 -389.37392 -389.37392 -0.056887962 -0.086733848 -0.11831573 0.034385687 -389.37392 0 32400 -389.37392 -389.37392 -0.088400077 -0.075381208 -0.1028317 -0.08698732 -389.37392 0 32500 -389.37392 -389.37392 -2.6752916e-06 -4.0209331e-06 -9.7867248e-07 -3.0262693e-06 -389.37392 0 32600 -389.37392 -389.37392 -2.3117142e-07 -6.7613362e-07 5.8292251e-07 -6.0030315e-07 -389.37392 0 32700 -389.37392 -389.37392 1.12781e-09 4.3784476e-09 1.5872879e-09 -2.5823054e-09 -389.37392 0 32708 -389.37392 -389.37392 -2.4985289e-09 -6.231155e-09 2.6148548e-09 -3.8792865e-09 -389.37392 0 Loop time of 0.48077 on 1 procs for 692 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373914252 -389.373919814 -389.373919814 Force two-norm initial, final = 0.0384356 9.57488e-12 Force max component initial, final = 0.0369477 7.39243e-12 Final line search alpha, max atom move = 1 7.39243e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4135 | 0.4135 | 0.4135 | 0.0 | 86.01 Neigh | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.25 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 3.12 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.03 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.05027 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32708 -389.37203 -389.37203 11.690002 -3.7456527 6.7407353 32.074922 -389.37203 0 32800 -389.37203 -389.37203 -0.3428073 -0.62732131 0.43203969 -0.83314028 -389.37203 0 32900 -389.37203 -389.37203 -0.40685686 -0.23774621 -0.34724971 -0.63557465 -389.37203 0 33000 -389.37203 -389.37203 -0.079547881 0.051737669 -0.020057153 -0.27032416 -389.37203 0 33100 -389.37203 -389.37203 0.0072622005 0.019983953 0.019135349 -0.0173327 -389.37203 0 33200 -389.37203 -389.37203 0.00036695166 0.00036743802 0.00040906057 0.00032435639 -389.37203 0 33230 -389.37203 -389.37203 0.0002162878 0.00016233542 0.00084867637 -0.0003621484 -389.37203 0 Loop time of 0.380475 on 1 procs for 522 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372025489 -389.372031435 -389.372031435 Force two-norm initial, final = 0.0393207 1.12012e-06 Force max component initial, final = 0.038052 1.00685e-06 Final line search alpha, max atom move = 1 1.00685e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32983 | 0.32983 | 0.32983 | 0.0 | 86.69 Neigh | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.31 Comm | 0.011224 | 0.011224 | 0.011224 | 0.0 | 2.95 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.13 Other | | 0.03766 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33230 -389.3703 -389.3703 12.424238 -2.5967636 6.7195911 33.149886 -389.3703 0 33300 -389.37031 -389.37031 -0.35405231 0.069413956 -0.63407166 -0.49749922 -389.37031 0 33400 -389.37031 -389.37031 -0.36543055 -0.73258966 -0.36527064 0.0015686366 -389.37031 0 33500 -389.37031 -389.37031 -0.50506931 -0.37143549 -0.17452248 -0.96924996 -389.37031 0 33600 -389.37031 -389.37031 -0.05460753 -0.053034632 -0.058912708 -0.051875249 -389.37031 0 33700 -389.37031 -389.37031 -4.5870214e-05 -0.00016740864 -2.6091113e-06 3.2407114e-05 -389.37031 0 33800 -389.37031 -389.37031 -6.5343809e-08 -4.7113127e-07 2.9767546e-08 2.453323e-07 -389.37031 0 33898 -389.37031 -389.37031 -3.9423165e-09 -5.9768808e-09 -5.2303614e-09 -6.1970735e-10 -389.37031 0 Loop time of 0.409685 on 1 procs for 668 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370301409 -389.370307819 -389.370307819 Force two-norm initial, final = 0.0404384 9.59713e-12 Force max component initial, final = 0.0393281 7.09102e-12 Final line search alpha, max atom move = 1 7.09102e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34788 | 0.34788 | 0.34788 | 0.0 | 84.92 Neigh | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 0.44 Comm | 0.014042 | 0.014042 | 0.014042 | 0.0 | 3.43 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.14 Other | | 0.04524 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 33898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33898 -389.36876 -389.36876 13.241302 -1.3659937 6.751343 34.338556 -389.36876 0 33900 -389.36876 -389.36876 -1.1352852 -0.68310579 -0.91044616 -1.8123036 -389.36876 0 34000 -389.36877 -389.36877 -0.44815419 0.13640545 -0.78854789 -0.69232014 -389.36877 0 34100 -389.36877 -389.36877 -0.58320711 -0.96408918 -0.21837519 -0.56715696 -389.36877 0 34200 -389.36877 -389.36877 -0.095479671 -0.080905644 -0.15586849 -0.049664877 -389.36877 0 34300 -389.36877 -389.36877 -0.0021953857 0.0024031178 0.034553516 -0.043542791 -389.36877 0 34369 -389.36877 -389.36877 4.9081362e-06 2.9961791e-05 -6.9063239e-05 5.3825857e-05 -389.36877 0 Loop time of 0.435252 on 1 procs for 471 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 = -389.368761095 -389.368768052 -389.368768052 Force two-norm initial, final = 0.0417522 2.73761e-07 Force max component initial, final = 0.0407391 8.19388e-08 Final line search alpha, max atom move = 1 8.19388e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37898 | 0.37898 | 0.37898 | 0.0 | 87.07 Neigh | 0.0024412 | 0.0024412 | 0.0024412 | 0.0 | 0.56 Comm | 0.009429 | 0.009429 | 0.009429 | 0.0 | 2.17 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.09 Other | | 0.0439 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 34369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34369 -389.36742 -389.36742 14.190827 0.012925651 6.847261 35.712296 -389.36742 0 34400 -389.36743 -389.36743 -1.3691629 -2.0420841 -2.5468931 0.48148858 -389.36743 0 34500 -389.36743 -389.36743 -0.30321302 -0.22378586 -0.41077512 -0.27507807 -389.36743 0 34600 -389.36743 -389.36743 -0.19644187 -0.51690129 -0.12214444 0.04972011 -389.36743 0 34700 -389.36743 -389.36743 -0.10626086 -0.11324614 -0.045023362 -0.16051308 -389.36743 0 34800 -389.36743 -389.36743 0.0019829499 0.0030249455 0.0034541784 -0.0005302742 -389.36743 0 34900 -389.36743 -389.36743 -2.3235047e-05 -2.8960019e-05 -2.5766436e-05 -1.4978687e-05 -389.36743 0 35000 -389.36743 -389.36743 -5.8117121e-07 6.2921485e-08 -9.7418035e-07 -8.3225478e-07 -389.36743 0 35100 -389.36743 -389.36743 2.1848254e-08 7.5510149e-09 7.903308e-08 -2.1039334e-08 -389.36743 0 35163 -389.36743 -389.36743 9.2356192e-09 9.2068837e-09 1.09728e-08 7.5271736e-09 -389.36743 0 Loop time of 0.48376 on 1 procs for 794 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367424216 -389.367431845 -389.367431845 Force two-norm initial, final = 0.0433543 2.19978e-11 Force max component initial, final = 0.0423698 1.30188e-11 Final line search alpha, max atom move = 1 1.30188e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41013 | 0.41013 | 0.41013 | 0.0 | 84.78 Neigh | 0.0033102 | 0.0033102 | 0.0033102 | 0.0 | 0.68 Comm | 0.016472 | 0.016472 | 0.016472 | 0.0 | 3.41 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.15 Other | | 0.05297 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35163 -389.36631 -389.36631 14.711606 0.57857836 7.0152617 36.540978 -389.36631 0 35200 -389.36632 -389.36632 -0.17607224 -0.78306516 -1.2510188 1.5058673 -389.36632 0 35300 -389.36632 -389.36632 0.066067156 0.012915911 0.092710275 0.092575282 -389.36632 0 35400 -389.36632 -389.36632 0.0033442861 0.0087289894 0.001316946 -1.3077175e-05 -389.36632 0 35500 -389.36632 -389.36632 9.4871363e-06 1.352617e-05 5.1241558e-07 1.4422824e-05 -389.36632 0 35537 -389.36632 -389.36632 -0.00017880393 -0.00017955309 -0.00018165653 -0.00017520218 -389.36632 0 Loop time of 0.237417 on 1 procs for 374 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366308468 -389.366316538 -389.366316538 Force two-norm initial, final = 0.0443673 3.68494e-07 Force max component initial, final = 0.043354 2.15534e-07 Final line search alpha, max atom move = 1 2.15534e-07 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19954 | 0.19954 | 0.19954 | 0.0 | 84.05 Neigh | 0.002739 | 0.002739 | 0.002739 | 0.0 | 1.15 Comm | 0.0081947 | 0.0081947 | 0.0081947 | 0.0 | 3.45 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.04 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.14 Other | | 0.02653 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35537 -389.36542 -389.36542 14.821103 0.35304988 7.2200719 36.890186 -389.36542 0 35600 -389.36543 -389.36543 -0.49922049 -0.62973102 -1.1878434 0.31991291 -389.36543 0 35700 -389.36543 -389.36543 -0.025862546 0.31224143 -0.73966983 0.34984076 -389.36543 0 35800 -389.36543 -389.36543 0.0036628971 0.028502789 -0.064231724 0.046717625 -389.36543 0 35900 -389.36543 -389.36543 0.00098896746 0.00032777296 0.00078716206 0.0018519674 -389.36543 0 36000 -389.36543 -389.36543 3.619625e-07 -1.0895365e-06 -1.2277558e-06 3.4031798e-06 -389.36543 0 36100 -389.36543 -389.36543 -2.7658917e-07 -2.4987909e-07 -2.9305832e-07 -2.8683009e-07 -389.36543 0 36200 -389.36543 -389.36543 6.8978713e-09 2.0023121e-08 -1.491204e-08 1.5582532e-08 -389.36543 0 36220 -389.36543 -389.36543 5.6605871e-09 1.3319643e-08 3.3224626e-10 3.3298723e-09 -389.36543 0 Loop time of 0.48203 on 1 procs for 683 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365423748 -389.365432041 -389.365432041 Force two-norm initial, final = 0.0448157 1.65446e-11 Force max component initial, final = 0.0437694 1.5804e-11 Final line search alpha, max atom move = 1 1.5804e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40213 | 0.40213 | 0.40213 | 0.0 | 83.42 Neigh | 0.0018282 | 0.0018282 | 0.0018282 | 0.0 | 0.38 Comm | 0.030384 | 0.030384 | 0.030384 | 0.0 | 6.30 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.13 Other | | 0.04694 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3408 ave 3408 max 3408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36220 -389.36478 -389.36478 15.12449 0.33884455 7.5625143 37.472112 -389.36478 0 36300 -389.36479 -389.36479 -2.6386845 -0.23206561 -4.3902997 -3.2936882 -389.36479 0 36400 -389.36479 -389.36479 -0.09230848 -0.10144435 -0.057444801 -0.11803629 -389.36479 0 36500 -389.36479 -389.36479 -0.077716875 -0.15437798 -0.011490837 -0.06728181 -389.36479 0 36600 -389.36479 -389.36479 -0.00013354939 -0.0016623656 0.0006099755 0.00065174192 -389.36479 0 36700 -389.36479 -389.36479 -1.3119819e-06 2.0256827e-06 -2.1357767e-05 1.5396138e-05 -389.36479 0 36800 -389.36479 -389.36479 -1.5845868e-07 -1.2824515e-07 -2.0250043e-07 -1.4463047e-07 -389.36479 0 36885 -389.36479 -389.36479 -1.3471599e-08 -1.2324957e-08 -1.7958985e-08 -1.0130856e-08 -389.36479 0 Loop time of 0.43635 on 1 procs for 665 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364777626 -389.364786271 -389.364786271 Force two-norm initial, final = 0.0455739 2.93242e-11 Force max component initial, final = 0.0444609 2.13093e-11 Final line search alpha, max atom move = 1 2.13093e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37507 | 0.37507 | 0.37507 | 0.0 | 85.96 Neigh | 0.0018151 | 0.0018151 | 0.0018151 | 0.0 | 0.42 Comm | 0.013582 | 0.013582 | 0.013582 | 0.0 | 3.11 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.13 Other | | 0.0452 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 36885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36885 -389.36437 -389.36437 16.092315 2.0033093 7.806209 38.467425 -389.36437 0 36900 -389.36438 -389.36438 10.345001 12.507404 7.1910191 11.336579 -389.36438 0 37000 -389.36438 -389.36438 -0.25332153 -0.30155897 -0.19334462 -0.26506099 -389.36438 0 37100 -389.36438 -389.36438 -0.0012590664 -0.00086191414 -0.0017161205 -0.0011991645 -389.36438 0 37200 -389.36438 -389.36438 -5.7947954e-06 -1.9873239e-06 -7.217001e-06 -8.1800612e-06 -389.36438 0 37300 -389.36438 -389.36438 -1.4196162e-08 2.9154469e-07 4.7968386e-08 -3.8210156e-07 -389.36438 0 37316 -389.36438 -389.36438 4.2636126e-08 5.4639831e-08 4.3075613e-08 3.0192932e-08 -389.36438 0 Loop time of 0.318393 on 1 procs for 431 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 = -389.364374982 -389.364384193 -389.364384193 Force two-norm initial, final = 0.0468541 1.03142e-10 Force max component initial, final = 0.045643 6.48345e-11 Final line search alpha, max atom move = 1 6.48345e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25883 | 0.25883 | 0.25883 | 0.0 | 81.29 Neigh | 0.0025368 | 0.0025368 | 0.0025368 | 0.0 | 0.80 Comm | 0.0084946 | 0.0084946 | 0.0084946 | 0.0 | 2.67 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.04 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.12 Other | | 0.04802 | | | 15.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37316 -389.36421 -389.36421 17.5075 4.9444976 7.8189196 39.759083 -389.36421 0 37400 -389.36422 -389.36422 -0.0018362706 -0.078137002 0.028029727 0.044598463 -389.36422 0 37500 -389.36422 -389.36422 0.0019236208 -0.00012472118 0.0071703943 -0.0012748108 -389.36422 0 37600 -389.36422 -389.36422 0.027866238 0.026633554 0.031015742 0.025949419 -389.36422 0 37700 -389.36422 -389.36422 -0.00030061857 0.00063807537 -0.0015213125 -1.8618526e-05 -389.36422 0 37800 -389.36422 -389.36422 -1.6575447e-07 -2.6284335e-07 -1.9909586e-07 -3.5324206e-08 -389.36422 0 37824 -389.36422 -389.36422 2.5833256e-08 2.428703e-08 4.6825574e-08 6.387163e-09 -389.36422 0 Loop time of 0.659405 on 1 procs for 508 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364208216 -389.364218191 -389.364218191 Force two-norm initial, final = 0.0486651 6.37647e-11 Force max component initial, final = 0.047177 5.55643e-11 Final line search alpha, max atom move = 1 5.55643e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5648 | 0.5648 | 0.5648 | 0.0 | 85.65 Neigh | 0.0028195 | 0.0028195 | 0.0028195 | 0.0 | 0.43 Comm | 0.011207 | 0.011207 | 0.011207 | 0.0 | 1.70 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.07 Other | | 0.08001 | | | 12.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37824 -389.36427 -389.36427 18.74728 7.5619239 7.6532594 41.026658 -389.36427 0 37900 -389.36428 -389.36428 0.18474888 0.20358076 0.17542705 0.17523884 -389.36428 0 38000 -389.36428 -389.36428 0.020478535 0.018737439 0.038632603 0.0040655625 -389.36428 0 38100 -389.36428 -389.36428 2.1918564e-05 2.9978075e-05 -1.4795249e-05 5.0572865e-05 -389.36428 0 38200 -389.36428 -389.36428 1.7384703e-07 6.7187262e-06 -4.6880107e-06 -1.5091744e-06 -389.36428 0 38300 -389.36428 -389.36428 9.8316713e-10 7.402673e-10 2.4161826e-11 2.1850723e-09 -389.36428 0 38343 -389.36428 -389.36428 -1.6303005e-09 -2.1099788e-10 -9.884479e-10 -3.6914557e-09 -389.36428 0 Loop time of 0.302718 on 1 procs for 519 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364265055 -389.364275854 -389.364275854 Force two-norm initial, final = 0.0505638 7.06631e-12 Force max component initial, final = 0.0486825 4.38022e-12 Final line search alpha, max atom move = 1 4.38022e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25809 | 0.25809 | 0.25809 | 0.0 | 85.26 Neigh | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.61 Comm | 0.010004 | 0.010004 | 0.010004 | 0.0 | 3.30 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.03 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.15 Other | | 0.03225 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 38343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38343 -389.36453 -389.36453 20.076453 10.134593 7.5923735 42.502393 -389.36453 0 38400 -389.36455 -389.36455 1.9504586 -0.36966317 2.3321444 3.8888945 -389.36455 0 38500 -389.36455 -389.36455 0.20410303 0.2277112 0.20256376 0.18203414 -389.36455 0 38600 -389.36455 -389.36455 0.010173784 0.013206316 0.013960503 0.0033545326 -389.36455 0 38700 -389.36455 -389.36455 0.00068358688 0.019053379 0.014575962 -0.031578581 -389.36455 0 38800 -389.36455 -389.36455 -0.00024290259 -0.00024452544 -0.00023639339 -0.00024778892 -389.36455 0 38900 -389.36455 -389.36455 -1.8603101e-09 -4.0005321e-09 -1.7261534e-09 1.4575526e-10 -389.36455 0 39000 -389.36455 -389.36455 9.5080493e-09 9.4814958e-09 1.309069e-08 5.9519624e-09 -389.36455 0 39013 -389.36455 -389.36455 5.6977703e-09 1.6950017e-08 3.1797766e-09 -3.0364831e-09 -389.36455 0 Loop time of 0.438808 on 1 procs for 670 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364533773 -389.364545604 -389.364545604 Force two-norm initial, final = 0.0528705 2.15951e-11 Force max component initial, final = 0.0504353 2.01143e-11 Final line search alpha, max atom move = 1 2.01143e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37124 | 0.37124 | 0.37124 | 0.0 | 84.60 Neigh | 0.003171 | 0.003171 | 0.003171 | 0.0 | 0.72 Comm | 0.01466 | 0.01466 | 0.01466 | 0.0 | 3.34 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.04 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.15 Other | | 0.0489 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39013 -389.365 -389.365 21.455987 12.619875 7.5961693 44.151918 -389.365 0 39100 -389.36502 -389.36502 0.56940966 1.1146471 0.48508529 0.10849657 -389.36502 0 39200 -389.36502 -389.36502 0.76265191 0.3597966 0.22517059 1.7029886 -389.36502 0 39300 -389.36502 -389.36502 0.077740255 0.15736394 0.16600724 -0.090150416 -389.36502 0 39400 -389.36502 -389.36502 0.0059378437 0.0067194184 0.010226172 0.00086794126 -389.36502 0 39500 -389.36502 -389.36502 1.1646685e-05 4.5799661e-05 4.1404382e-05 -5.2263988e-05 -389.36502 0 39600 -389.36502 -389.36502 6.2006038e-09 3.7973797e-07 3.629507e-07 -7.2408686e-07 -389.36502 0 39700 -389.36502 -389.36502 1.8622946e-10 -3.3026773e-09 -1.9306653e-09 5.7920309e-09 -389.36502 0 39731 -389.36502 -389.36502 -3.8063896e-10 -2.1403264e-09 1.5500098e-09 -5.5160028e-10 -389.36502 0 Loop time of 0.474244 on 1 procs for 718 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365003611 -389.365016691 -389.365016691 Force two-norm initial, final = 0.055489 4.1764e-12 Force max component initial, final = 0.0523945 2.53998e-12 Final line search alpha, max atom move = 1 2.53998e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40117 | 0.40117 | 0.40117 | 0.0 | 84.59 Neigh | 0.0036242 | 0.0036242 | 0.0036242 | 0.0 | 0.76 Comm | 0.015818 | 0.015818 | 0.015818 | 0.0 | 3.34 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.14 Other | | 0.05281 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 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 : 39731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39731 -389.36566 -389.36566 22.888485 15.02626 7.6651683 45.974027 -389.36566 0 39800 -389.36568 -389.36568 -1.2920945 -2.2706668 -1.0217602 -0.58385646 -389.36568 0 39900 -389.36568 -389.36568 -0.79473972 -0.89508276 0.15375376 -1.6428902 -389.36568 0 40000 -389.36568 -389.36568 -1.0990134 -1.7442338 -1.2259441 -0.32686219 -389.36568 0 40100 -389.36568 -389.36568 -0.068404427 -0.026454164 -0.035884181 -0.14287494 -389.36568 0 40200 -389.36568 -389.36568 -0.0020083841 -0.0014577114 0.010616403 -0.015183843 -389.36568 0 40300 -389.36568 -389.36568 -3.4198928e-06 -7.9305802e-06 -1.9215613e-06 -4.0753702e-07 -389.36568 0 40400 -389.36568 -389.36568 1.5888788e-08 -3.8836272e-08 3.4532766e-08 5.1969871e-08 -389.36568 0 40500 -389.36568 -389.36568 2.3616454e-08 -8.8090173e-09 -7.7112237e-08 1.5677062e-07 -389.36568 0 40562 -389.36568 -389.36568 -7.9205614e-08 -7.9212886e-08 -5.131022e-08 -1.0709374e-07 -389.36568 0 Loop time of 0.53239 on 1 procs for 831 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365664767 -389.365679352 -389.365679352 Force two-norm initial, final = 0.0583853 1.70519e-10 Force max component initial, final = 0.0545588 1.27089e-10 Final line search alpha, max atom move = 1 1.27089e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45506 | 0.45506 | 0.45506 | 0.0 | 85.47 Neigh | 0.0030429 | 0.0030429 | 0.0030429 | 0.0 | 0.57 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 3.22 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.14 Other | | 0.05626 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40562 -389.36651 -389.36651 24.385695 17.342808 7.8111521 48.003127 -389.36651 0 40600 -389.36652 -389.36652 -0.50620591 -0.59578949 -0.37342943 -0.54939881 -389.36652 0 40700 -389.36653 -389.36653 -0.2239965 0.01443157 -0.3406993 -0.34572177 -389.36653 0 40800 -389.36653 -389.36653 -0.040798821 -0.063734077 -0.032953897 -0.025708489 -389.36653 0 40900 -389.36653 -389.36653 -0.0053419585 -0.0066210843 -0.0014493308 -0.0079554603 -389.36653 0 41000 -389.36653 -389.36653 -5.4436232e-06 -5.7652035e-05 6.1304776e-05 -1.998361e-05 -389.36653 0 41045 -389.36653 -389.36653 2.4530197e-06 2.1000363e-06 2.9178335e-06 2.3411892e-06 -389.36653 0 Loop time of 0.296737 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366508622 -389.366525055 -389.366525055 Force two-norm initial, final = 0.0615665 5.34168e-09 Force max component initial, final = 0.0569691 3.46307e-09 Final line search alpha, max atom move = 1 3.46307e-09 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25104 | 0.25104 | 0.25104 | 0.0 | 84.60 Neigh | 0.0028241 | 0.0028241 | 0.0028241 | 0.0 | 0.95 Comm | 0.0098758 | 0.0098758 | 0.0098758 | 0.0 | 3.33 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.15 Other | | 0.03246 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41045 -389.36753 -389.36753 25.966116 19.593421 8.0443764 50.260552 -389.36753 0 41100 -389.36755 -389.36755 0.099289528 0.95144991 -1.5258913 0.87230994 -389.36755 0 41200 -389.36755 -389.36755 -0.85564539 -1.2184871 -0.7608912 -0.58755792 -389.36755 0 41300 -389.36755 -389.36755 -0.092237752 0.32486795 -0.10154807 -0.50003313 -389.36755 0 41400 -389.36755 -389.36755 0.04259164 0.097215684 0.14324665 -0.11268742 -389.36755 0 41500 -389.36755 -389.36755 0.00056452713 0.0010607527 0.00087908824 -0.00024625956 -389.36755 0 41600 -389.36755 -389.36755 0.00012819826 0.0001195405 0.00014658472 0.00011846957 -389.36755 0 41700 -389.36755 -389.36755 2.2238382e-07 2.6272441e-07 -4.8208337e-06 5.2252607e-06 -389.36755 0 41800 -389.36755 -389.36755 -7.6385273e-08 1.5175075e-08 -1.2631929e-07 -1.180116e-07 -389.36755 0 41900 -389.36755 -389.36755 -2.2376477e-08 -2.1516122e-08 -1.2997403e-08 -3.2615906e-08 -389.36755 0 41907 -389.36755 -389.36755 1.8779512e-08 1.6342437e-08 2.2510838e-08 1.7485261e-08 -389.36755 0 Loop time of 0.517229 on 1 procs for 862 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367528036 -389.367546746 -389.367546746 Force two-norm initial, final = 0.0650424 4.37082e-11 Force max component initial, final = 0.0596508 2.67186e-11 Final line search alpha, max atom move = 1 2.67186e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43884 | 0.43884 | 0.43884 | 0.0 | 84.84 Neigh | 0.0035925 | 0.0035925 | 0.0035925 | 0.0 | 0.69 Comm | 0.017346 | 0.017346 | 0.017346 | 0.0 | 3.35 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.15 Other | | 0.05652 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41907 -389.36872 -389.36872 27.60901 21.752384 8.3537514 52.720895 -389.36872 0 42000 -389.36874 -389.36874 0.087897068 0.034007227 0.39702652 -0.16734254 -389.36874 0 42100 -389.36874 -389.36874 0.04587841 -0.16686069 0.21962902 0.084866906 -389.36874 0 42200 -389.36874 -389.36874 0.0029596568 0.0037639861 0.003141497 0.0019734873 -389.36874 0 42300 -389.36874 -389.36874 0.00067690147 0.0006577865 0.00068404242 0.0006888755 -389.36874 0 42400 -389.36874 -389.36874 1.0908555e-07 -1.3150429e-06 1.5851388e-06 5.7160797e-08 -389.36874 0 42500 -389.36874 -389.36874 -3.046492e-09 -3.8724568e-10 -8.44728e-09 -3.0495022e-10 -389.36874 0 42518 -389.36874 -389.36874 -7.1501698e-09 -1.3943364e-08 3.3408195e-09 -1.0847965e-08 -389.36874 0 Loop time of 0.379941 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368717573 -389.368739004 -389.368739004 Force two-norm initial, final = 0.0687527 2.24933e-11 Force max component initial, final = 0.0625738 1.65499e-11 Final line search alpha, max atom move = 1 1.65499e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31916 | 0.31916 | 0.31916 | 0.0 | 84.00 Neigh | 0.0061452 | 0.0061452 | 0.0061452 | 0.0 | 1.62 Comm | 0.012736 | 0.012736 | 0.012736 | 0.0 | 3.35 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.14 Other | | 0.04126 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 42518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42518 -389.37007 -389.37007 29.327483 23.83034 8.7488449 55.403263 -389.37007 0 42600 -389.3701 -389.3701 -0.33811203 -0.42160991 -0.35248787 -0.24023832 -389.3701 0 42700 -389.3701 -389.3701 -0.26920537 -0.10054774 -0.65882826 -0.048240117 -389.3701 0 42800 -389.3701 -389.3701 -0.1062158 0.13501046 -0.20353039 -0.25012746 -389.3701 0 42900 -389.3701 -389.3701 0.0058104881 0.0496363 -0.097940344 0.065735508 -389.3701 0 43000 -389.3701 -389.3701 -0.00067668216 -0.00065184412 0.0017924856 -0.0031706879 -389.3701 0 43100 -389.3701 -389.3701 -2.443475e-08 2.7036907e-06 -4.6194497e-08 -2.7308005e-06 -389.3701 0 43200 -389.3701 -389.3701 3.8149206e-08 3.2457364e-08 4.3334145e-08 3.8656108e-08 -389.3701 0 43230 -389.3701 -389.3701 1.1271979e-08 1.0377687e-08 1.3089862e-08 1.0348387e-08 -389.3701 0 Loop time of 0.449939 on 1 procs for 712 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370073452 -389.370098441 -389.370098441 Force two-norm initial, final = 0.0727102 2.43413e-11 Force max component initial, final = 0.0657609 1.55384e-11 Final line search alpha, max atom move = 1 1.55384e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38087 | 0.38087 | 0.38087 | 0.0 | 84.65 Neigh | 0.004328 | 0.004328 | 0.004328 | 0.0 | 0.96 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 3.33 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.04 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.15 Other | | 0.04893 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43230 -389.3716 -389.3716 31.308112 25.850837 9.3562173 58.717283 -389.3716 0 43300 -389.37162 -389.37162 -0.80241087 -0.97446105 -0.11220769 -1.3205639 -389.37162 0 43400 -389.37163 -389.37163 -0.52315535 -1.8185373 0.7121565 -0.46308529 -389.37163 0 43500 -389.37163 -389.37163 -0.10185657 -0.29898278 0.017226294 -0.023813221 -389.37163 0 43600 -389.37163 -389.37163 0.00071696145 0.0055210173 -0.0070241265 0.0036539935 -389.37163 0 43700 -389.37163 -389.37163 -0.0039260411 -0.0046246168 -0.0031658777 -0.0039876288 -389.37163 0 43800 -389.37163 -389.37163 -2.1348481e-05 -1.9635246e-05 -2.2620369e-05 -2.1789828e-05 -389.37163 0 43900 -389.37163 -389.37163 -3.1501417e-09 3.3839167e-09 3.2249684e-10 -1.3156839e-08 -389.37163 0 44000 -389.37163 -389.37163 1.2497805e-09 -2.1437926e-10 5.7967362e-09 -1.8330156e-09 -389.37163 0 44100 -389.37163 -389.37163 -6.1725378e-09 -5.6757897e-09 -3.5862663e-09 -9.2555575e-09 -389.37163 0 44120 -389.37163 -389.37163 -5.0461107e-09 -3.2888648e-09 -4.317256e-09 -7.5322114e-09 -389.37163 0 Loop time of 0.566469 on 1 procs for 890 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371595892 -389.371625837 -389.371625837 Force two-norm initial, final = 0.0773851 1.26284e-11 Force max component initial, final = 0.0696984 8.94066e-12 Final line search alpha, max atom move = 1 8.94066e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47938 | 0.47938 | 0.47938 | 0.0 | 84.63 Neigh | 0.0044219 | 0.0044219 | 0.0044219 | 0.0 | 0.78 Comm | 0.018914 | 0.018914 | 0.018914 | 0.0 | 3.34 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.14 Other | | 0.06277 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44120 -389.37329 -389.37329 33.129559 27.775502 9.8617984 61.751377 -389.37329 0 44200 -389.37332 -389.37332 1.2921338 2.2584812 0.60020692 1.0177132 -389.37332 0 44300 -389.37332 -389.37332 0.61271977 0.1293747 1.1344887 0.57429591 -389.37332 0 44400 -389.37332 -389.37332 0.27943948 0.12421653 0.31396419 0.40013771 -389.37332 0 44500 -389.37332 -389.37332 0.2049821 0.060215588 0.20383192 0.35089881 -389.37332 0 44600 -389.37332 -389.37332 0.0096404693 -0.00013155526 0.009064531 0.019988432 -389.37332 0 44700 -389.37332 -389.37332 0.008332102 0.010526849 0.011323005 0.0031464519 -389.37332 0 44800 -389.37332 -389.37332 0.00013648609 -9.7039244e-05 6.1362274e-05 0.00044513525 -389.37332 0 44900 -389.37332 -389.37332 -2.3282462e-06 -2.3768149e-06 -2.3159192e-06 -2.2920044e-06 -389.37332 0 44983 -389.37332 -389.37332 1.9247495e-08 8.4503104e-09 2.2329566e-08 2.6962607e-08 -389.37332 0 Loop time of 0.558543 on 1 procs for 863 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373288911 -389.373323704 -389.373323704 Force two-norm initial, final = 0.081698 4.49948e-11 Force max component initial, final = 0.0733044 3.20063e-11 Final line search alpha, max atom move = 1 3.20063e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46966 | 0.46966 | 0.46966 | 0.0 | 84.09 Neigh | 0.0081134 | 0.0081134 | 0.0081134 | 0.0 | 1.45 Comm | 0.018676 | 0.018676 | 0.018676 | 0.0 | 3.34 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.14 Other | | 0.06117 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 20 Dangerous builds = 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 : 44983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44983 -389.37515 -389.37515 34.242964 29.209948 10.343232 63.175711 -389.37515 0 45000 -389.37518 -389.37518 -18.450085 -38.308613 -15.299766 -1.7418764 -389.37518 0 45100 -389.37519 -389.37519 -0.30618463 -0.25254409 -0.37151601 -0.29449377 -389.37519 0 45200 -389.37519 -389.37519 -0.0041248023 -0.005983915 -0.013515826 0.0071253347 -389.37519 0 45300 -389.37519 -389.37519 -0.0032242313 -0.019395877 -0.0027192408 0.012442423 -389.37519 0 45400 -389.37519 -389.37519 -1.5249938e-06 -6.4171643e-07 -7.2209718e-07 -3.2111678e-06 -389.37519 0 45500 -389.37519 -389.37519 6.202529e-09 5.7910872e-09 5.4023596e-09 7.4141402e-09 -389.37519 0 45600 -389.37519 -389.37519 -1.4609301e-09 -7.1254542e-09 -2.8817805e-09 5.6244446e-09 -389.37519 0 45691 -389.37519 -389.37519 5.4511319e-10 1.1358222e-09 1.0246804e-09 -5.25163e-10 -389.37519 0 Loop time of 0.517763 on 1 procs for 708 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375153494 -389.375191657 -389.375191657 Force two-norm initial, final = 0.0840543 2.13653e-12 Force max component initial, final = 0.0750003 1.34849e-12 Final line search alpha, max atom move = 1 1.34849e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44655 | 0.44655 | 0.44655 | 0.0 | 86.25 Neigh | 0.0077302 | 0.0077302 | 0.0077302 | 0.0 | 1.49 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 2.88 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.13 Other | | 0.04781 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45691 -389.37718 -389.37718 34.852382 30.364121 10.656797 63.536228 -389.37718 0 45700 -389.37721 -389.37721 -3.5610564 -7.2292735 6.1929946 -9.6468903 -389.37721 0 45800 -389.37722 -389.37722 2.1948634 5.163875 0.23478772 1.1859275 -389.37722 0 45900 -389.37722 -389.37722 0.42590433 0.62107179 0.07098878 0.58565242 -389.37722 0 46000 -389.37722 -389.37722 0.13598659 -0.042089084 0.25598909 0.19405978 -389.37722 0 46074 -389.37722 -389.37722 -0.0041274066 -0.011049431 -0.0053337467 0.0040009575 -389.37722 0 Loop time of 0.242048 on 1 procs for 383 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377184245 -389.377223506 -389.377223506 Force two-norm initial, final = 0.0851141 4.28028e-05 Force max component initial, final = 0.0754336 1.31192e-05 Final line search alpha, max atom move = 1 1.31192e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20399 | 0.20399 | 0.20399 | 0.0 | 84.28 Neigh | 0.003056 | 0.003056 | 0.003056 | 0.0 | 1.26 Comm | 0.008122 | 0.008122 | 0.008122 | 0.0 | 3.36 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.14 Other | | 0.02647 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46074 -389.37937 -389.37937 34.411119 31.345281 10.181932 61.706143 -389.37937 0 46100 -389.37939 -389.37939 -7.5575195 4.7224103 -17.373511 -10.021458 -389.37939 0 46200 -389.3794 -389.3794 -0.5989591 -0.963994 0.11833292 -0.9512162 -389.3794 0 46300 -389.3794 -389.3794 -0.14451451 -0.22248374 0.16901407 -0.38007387 -389.3794 0 46400 -389.3794 -389.3794 -0.089706029 -0.15684124 -0.21799777 0.10572092 -389.3794 0 46500 -389.3794 -389.3794 0.016042533 0.024975465 0.017615547 0.0055365864 -389.3794 0 46600 -389.3794 -389.3794 3.3536201e-06 2.7089176e-05 -4.044236e-05 2.3414044e-05 -389.3794 0 46700 -389.3794 -389.3794 -9.6275057e-07 -1.3630486e-06 1.510556e-07 -1.6762587e-06 -389.3794 0 46800 -389.3794 -389.3794 -1.5641606e-08 -2.0270507e-08 -2.6394775e-09 -2.4014833e-08 -389.3794 0 46835 -389.3794 -389.3794 -2.1634876e-09 -2.6791445e-09 -4.4577647e-09 6.4644642e-10 -389.3794 0 Loop time of 0.650675 on 1 procs for 761 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379365089 -389.379401297 -389.379401297 Force two-norm initial, final = 0.0836018 1.13853e-11 Force max component initial, final = 0.073266 5.29343e-12 Final line search alpha, max atom move = 1 5.29343e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53322 | 0.53322 | 0.53322 | 0.0 | 81.95 Neigh | 0.0058415 | 0.0058415 | 0.0058415 | 0.0 | 0.90 Comm | 0.043948 | 0.043948 | 0.043948 | 0.0 | 6.75 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.06688 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46835 -389.38167 -389.38167 34.27658 32.109019 9.9665682 60.754152 -389.38167 0 46900 -389.3817 -389.3817 -0.12110148 -0.38856265 0.06014876 -0.03489054 -389.3817 0 47000 -389.38171 -389.38171 -0.042227658 -0.088409307 -0.027166201 -0.011107465 -389.38171 0 47100 -389.38171 -389.38171 -0.083599721 -0.20942083 -0.038999929 -0.0023783983 -389.38171 0 47200 -389.38171 -389.38171 -0.019524719 -0.033921109 -0.0014398533 -0.023213195 -389.38171 0 47247 -389.38171 -389.38171 0.0001837069 0.0020843035 -0.0026698937 0.0011367109 -389.38171 0 Loop time of 0.469171 on 1 procs for 412 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381670662 -389.381705212 -389.381705212 Force two-norm initial, final = 0.082989 4.40655e-06 Force max component initial, final = 0.0721405 3.1706e-06 Final line search alpha, max atom move = 1 3.1706e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41306 | 0.41306 | 0.41306 | 0.0 | 88.04 Neigh | 0.0051517 | 0.0051517 | 0.0051517 | 0.0 | 1.10 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 4.57 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.08 Other | | 0.02907 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47247 -389.38408 -389.38408 32.603927 30.549022 9.5974504 57.66531 -389.38408 0 47300 -389.3841 -389.3841 -5.8024104 -5.92346 -8.5485303 -2.9352409 -389.3841 0 47400 -389.38411 -389.38411 0.1654802 0.12890918 -0.25934841 0.62687981 -389.38411 0 47500 -389.38411 -389.38411 0.07016451 0.098070718 0.035756101 0.076666713 -389.38411 0 47600 -389.38411 -389.38411 0.019013267 0.058333937 0.028702911 -0.029997046 -389.38411 0 47688 -389.38411 -389.38411 0.0010100191 0.00089957697 0.0011720653 0.00095841498 -389.38411 0 Loop time of 0.297744 on 1 procs for 441 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384075444 -389.384105797 -389.384105797 Force two-norm initial, final = 0.0788276 2.09843e-06 Force max component initial, final = 0.0684772 1.39195e-06 Final line search alpha, max atom move = 1 1.39195e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24867 | 0.24867 | 0.24867 | 0.0 | 83.52 Neigh | 0.0054154 | 0.0054154 | 0.0054154 | 0.0 | 1.82 Comm | 0.010085 | 0.010085 | 0.010085 | 0.0 | 3.39 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.03 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.14 Other | | 0.03309 | | | 11.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47688 -389.38654 -389.38654 30.738537 28.594095 9.2869314 54.334583 -389.38654 0 47700 -389.38655 -389.38655 4.6529058 20.580595 -5.3574984 -1.264379 -389.38655 0 47800 -389.38656 -389.38656 0.9148473 0.65906929 -0.34890538 2.434378 -389.38656 0 47900 -389.38656 -389.38656 0.41359604 0.84994974 0.50635648 -0.11551812 -389.38656 0 48000 -389.38656 -389.38656 0.68787343 1.3060809 0.43651056 0.3210288 -389.38656 0 48100 -389.38657 -389.38657 0.04476831 0.045736767 0.11473925 -0.026171088 -389.38657 0 48200 -389.38657 -389.38657 0.0066905442 -0.00038804147 0.0097208768 0.010738797 -389.38657 0 48300 -389.38657 -389.38657 0.00056887701 0.00042131979 0.00081494909 0.00047036213 -389.38657 0 48319 -389.38657 -389.38657 -0.00061109098 -0.00067916337 -0.00052871813 -0.00062539144 -389.38657 0 Loop time of 0.705593 on 1 procs for 631 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38653888 -389.386565031 -389.386565031 Force two-norm initial, final = 0.0742086 1.26765e-06 Force max component initial, final = 0.064526 8.06586e-07 Final line search alpha, max atom move = 1 8.06586e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62071 | 0.62071 | 0.62071 | 0.0 | 87.97 Neigh | 0.0061889 | 0.0061889 | 0.0061889 | 0.0 | 0.88 Comm | 0.015168 | 0.015168 | 0.015168 | 0.0 | 2.15 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.06275 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 18 Dangerous builds = 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 : 48319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48319 -389.38902 -389.38902 29.340203 26.901274 9.0909305 52.028406 -389.38902 0 48400 -389.38905 -389.38905 -0.59482921 -1.0562998 -0.54767241 -0.18051543 -389.38905 0 48500 -389.38905 -389.38905 -0.2130373 -0.22611284 -0.22505975 -0.18793931 -389.38905 0 48600 -389.38905 -389.38905 -0.2413097 -0.19171959 -0.21998224 -0.31222728 -389.38905 0 48700 -389.38905 -389.38905 0.026901114 0.031248006 0.0024348688 0.047020468 -389.38905 0 48800 -389.38905 -389.38905 -0.011170367 -0.012727437 -0.0023675854 -0.018416078 -389.38905 0 48900 -389.38905 -389.38905 3.0672306e-06 6.7101258e-06 3.4653263e-06 -9.7376023e-07 -389.38905 0 49000 -389.38905 -389.38905 5.9200615e-07 6.1088763e-07 5.4345798e-07 6.2167283e-07 -389.38905 0 49100 -389.38905 -389.38905 4.8833712e-09 1.9152537e-08 3.1137178e-09 -7.6161411e-09 -389.38905 0 49200 -389.38905 -389.38905 7.2948725e-09 1.0563552e-08 6.0826631e-09 5.2384025e-09 -389.38905 0 49210 -389.38905 -389.38905 9.9408909e-10 1.9577714e-09 -3.5642768e-10 1.3809236e-09 -389.38905 0 Loop time of 0.608903 on 1 procs for 891 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389023289 -389.389046494 -389.389046494 Force two-norm initial, final = 0.0708288 3.04021e-12 Force max component initial, final = 0.0617907 2.32521e-12 Final line search alpha, max atom move = 1 2.32521e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51101 | 0.51101 | 0.51101 | 0.0 | 83.92 Neigh | 0.0075722 | 0.0075722 | 0.0075722 | 0.0 | 1.24 Comm | 0.020698 | 0.020698 | 0.020698 | 0.0 | 3.40 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.04 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.14 Other | | 0.06855 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 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 : 49210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49210 -389.3915 -389.3915 26.174115 23.965277 8.5999173 45.957149 -389.3915 0 49300 -389.39151 -389.39151 0.36781408 0.0091342433 0.98857109 0.10573691 -389.39151 0 49400 -389.39151 -389.39151 0.39742379 0.36370633 1.1398813 -0.31131624 -389.39151 0 49500 -389.39151 -389.39151 0.055505943 0.033792977 0.14993668 -0.01721183 -389.39151 0 49600 -389.39151 -389.39151 0.00022543832 0.00045742813 0.001064904 -0.00084601721 -389.39151 0 49700 -389.39151 -389.39151 1.3743933e-05 3.8702665e-05 0.00020351247 -0.00020098334 -389.39151 0 49800 -389.39151 -389.39151 -4.2722628e-07 -4.0567201e-07 -3.6024152e-07 -5.157653e-07 -389.39151 0 49900 -389.39151 -389.39151 -9.0494209e-09 -5.3362011e-09 -8.6510281e-09 -1.3161033e-08 -389.39151 0 50000 -389.39151 -389.39151 4.1187715e-10 1.750875e-09 6.3446769e-10 -1.1497113e-09 -389.39151 0 50100 -389.39151 -389.39151 1.1755968e-09 1.0679506e-09 1.237108e-09 1.2217318e-09 -389.39151 0 50112 -389.39151 -389.39151 3.6386589e-10 -8.561464e-10 8.6424637e-10 1.0834977e-09 -389.39151 0 Loop time of 0.785384 on 1 procs for 902 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391495599 -389.391514451 -389.391514451 Force two-norm initial, final = 0.0627851 2.17748e-12 Force max component initial, final = 0.0545832 1.28685e-12 Final line search alpha, max atom move = 1 1.28685e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6596 | 0.6596 | 0.6596 | 0.0 | 83.98 Neigh | 0.005347 | 0.005347 | 0.005347 | 0.0 | 0.68 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 2.75 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.12 Other | | 0.09776 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50112 -389.39393 -389.39393 20.585092 19.511807 7.7204969 34.52297 -389.39393 0 50200 -389.39394 -389.39394 -0.36281352 -0.24375449 -0.55164347 -0.29304259 -389.39394 0 50300 -389.39394 -389.39394 -0.00015524674 -0.00036159882 -0.0010854115 0.00098127013 -389.39394 0 50400 -389.39394 -389.39394 -1.5068397e-05 -0.00012166815 -2.155446e-05 9.8017421e-05 -389.39394 0 50500 -389.39394 -389.39394 -6.4824217e-08 -6.4869234e-08 -4.4499692e-08 -8.5103726e-08 -389.39394 0 50600 -389.39394 -389.39394 3.5515867e-09 7.9443576e-09 4.4595018e-09 -1.7490993e-09 -389.39394 0 50700 -389.39394 -389.39394 3.4732302e-09 -9.5164285e-09 2.3260378e-08 -3.3242589e-09 -389.39394 0 50744 -389.39394 -389.39394 1.6210735e-08 1.4461285e-08 1.6087629e-08 1.8083293e-08 -389.39394 0 Loop time of 0.492866 on 1 procs for 632 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393928706 -389.393940147 -389.393940147 Force two-norm initial, final = 0.0482912 3.37853e-11 Force max component initial, final = 0.0410048 2.14783e-11 Final line search alpha, max atom move = 1 2.14783e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.415 | 0.415 | 0.415 | 0.0 | 84.20 Neigh | 0.0041335 | 0.0041335 | 0.0041335 | 0.0 | 0.84 Comm | 0.014101 | 0.014101 | 0.014101 | 0.0 | 2.86 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.13 Other | | 0.05891 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50744 -389.39629 -389.39629 17.221574 16.627777 7.3383672 27.698577 -389.39629 0 50800 -389.3963 -389.3963 -0.26872653 -0.11389407 -0.43290702 -0.25937849 -389.3963 0 50900 -389.3963 -389.3963 -0.030357768 -0.042939976 -0.028404799 -0.019728529 -389.3963 0 51000 -389.3963 -389.3963 -6.2868165e-05 0.00054424445 4.7881866e-05 -0.00078073081 -389.3963 0 51100 -389.3963 -389.3963 -5.2207798e-07 -5.3371668e-07 -5.5495302e-07 -4.7756424e-07 -389.3963 0 51200 -389.3963 -389.3963 2.8595024e-08 1.1067972e-08 5.5061194e-09 6.9210982e-08 -389.3963 0 51288 -389.3963 -389.3963 -5.4572699e-09 -8.5700523e-09 -2.2634506e-09 -5.5383067e-09 -389.3963 0 Loop time of 0.388316 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396293929 -389.396301272 -389.396301272 Force two-norm initial, final = 0.0396064 1.75239e-11 Force max component initial, final = 0.0329004 1.01798e-11 Final line search alpha, max atom move = 1 1.01798e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32602 | 0.32602 | 0.32602 | 0.0 | 83.96 Neigh | 0.0039427 | 0.0039427 | 0.0039427 | 0.0 | 1.02 Comm | 0.013136 | 0.013136 | 0.013136 | 0.0 | 3.38 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.03 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.15 Other | | 0.04453 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51288 -389.39856 -389.39856 16.289252 15.307929 7.4619743 26.097851 -389.39856 0 51300 -389.39857 -389.39857 1.260667 -7.5734078 11.573987 -0.21857794 -389.39857 0 51400 -389.39857 -389.39857 -0.60571228 -0.42721261 -0.72329716 -0.66662708 -389.39857 0 51500 -389.39857 -389.39857 -0.053763752 -0.37027265 0.11176374 0.097217648 -389.39857 0 51600 -389.39857 -389.39857 -0.21762424 -0.21420735 -0.11459879 -0.32406659 -389.39857 0 51700 -389.39857 -389.39857 0.00083629591 -0.0051406192 0.0034129897 0.0042365172 -389.39857 0 51800 -389.39857 -389.39857 -3.9526722e-07 2.0646475e-06 -8.840022e-07 -2.366447e-06 -389.39857 0 51900 -389.39857 -389.39857 1.9866245e-08 3.1233365e-08 -1.7858331e-08 4.62237e-08 -389.39857 0 52000 -389.39857 -389.39857 1.0277235e-08 1.1156499e-08 5.8389545e-09 1.3836252e-08 -389.39857 0 52048 -389.39857 -389.39857 1.337578e-09 -3.3387687e-09 1.3701689e-10 7.2144858e-09 -389.39857 0 Loop time of 0.520355 on 1 procs for 760 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398562022 -389.398568389 -389.398568389 Force two-norm initial, final = 0.0372523 9.88873e-12 Force max component initial, final = 0.031 8.5696e-12 Final line search alpha, max atom move = 1 8.5696e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44097 | 0.44097 | 0.44097 | 0.0 | 84.74 Neigh | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.38 Comm | 0.017206 | 0.017206 | 0.017206 | 0.0 | 3.31 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.15 Other | | 0.05929 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 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 : 52048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52048 -389.40071 -389.40071 14.606985 13.406331 7.4678609 22.946763 -389.40071 0 52100 -389.40071 -389.40071 -0.47284439 -0.54689696 0.40226986 -1.2739061 -389.40071 0 52200 -389.40071 -389.40071 -0.13518705 -0.1260355 -0.18639719 -0.093128465 -389.40071 0 52300 -389.40071 -389.40071 -0.13634748 -0.041682481 -0.24616234 -0.12119762 -389.40071 0 52400 -389.40071 -389.40071 -0.030642681 -0.058572878 -0.13790142 0.10454625 -389.40071 0 52500 -389.40071 -389.40071 -0.00031453431 0.0018844369 0.0010417783 -0.0038698181 -389.40071 0 52600 -389.40071 -389.40071 -1.3391523e-05 -2.349782e-05 -2.9054546e-05 1.2377798e-05 -389.40071 0 52700 -389.40071 -389.40071 -2.309934e-09 -2.3651371e-09 -2.839428e-09 -1.7252368e-09 -389.40071 0 52745 -389.40071 -389.40071 -1.1164235e-09 -3.221942e-09 2.6210221e-09 -2.7483506e-09 -389.40071 0 Loop time of 0.627465 on 1 procs for 697 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400705196 -389.40071009 -389.40071009 Force two-norm initial, final = 0.0330007 6.66152e-12 Force max component initial, final = 0.0272578 3.82734e-12 Final line search alpha, max atom move = 1 3.82734e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55031 | 0.55031 | 0.55031 | 0.0 | 87.70 Neigh | 0.0033491 | 0.0033491 | 0.0033491 | 0.0 | 0.53 Comm | 0.019082 | 0.019082 | 0.019082 | 0.0 | 3.04 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.11 Other | | 0.05388 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52745 -389.40269 -389.40269 13.079403 11.497211 7.4918195 20.249179 -389.40269 0 52800 -389.4027 -389.4027 -0.2093737 -0.19560562 -0.099940537 -0.33257494 -389.4027 0 52900 -389.4027 -389.4027 -0.0690606 -0.087059486 -0.34641459 0.22629228 -389.4027 0 53000 -389.4027 -389.4027 -0.043992729 0.024885283 -0.10771908 -0.049144393 -389.4027 0 53100 -389.4027 -389.4027 0.022591421 0.041171813 0.031831783 -0.0052293334 -389.4027 0 53200 -389.4027 -389.4027 -0.00034900661 -0.0004603596 -0.00015489763 -0.00043176262 -389.4027 0 53263 -389.4027 -389.4027 1.8468013e-08 2.3107666e-07 3.5375272e-07 -5.2942535e-07 -389.4027 0 Loop time of 0.353448 on 1 procs for 518 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402693064 -389.402696843 -389.402696843 Force two-norm initial, final = 0.0292427 3.20605e-09 Force max component initial, final = 0.0240541 6.78386e-10 Final line search alpha, max atom move = 1 6.78386e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29796 | 0.29796 | 0.29796 | 0.0 | 84.30 Neigh | 0.0024772 | 0.0024772 | 0.0024772 | 0.0 | 0.70 Comm | 0.011961 | 0.011961 | 0.011961 | 0.0 | 3.38 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.14 Other | | 0.04045 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53263 -389.4045 -389.4045 11.550377 9.5047392 7.6017139 17.544679 -389.4045 0 53300 -389.4045 -389.4045 -0.024673214 0.45724281 0.070556218 -0.60181868 -389.4045 0 53400 -389.4045 -389.4045 0.30421786 0.71524778 0.12372541 0.073680386 -389.4045 0 53500 -389.4045 -389.4045 -0.2153787 -0.32944452 -0.18700929 -0.12968231 -389.4045 0 53600 -389.4045 -389.4045 0.0070075715 0.038284048 0.065190786 -0.082452119 -389.4045 0 53700 -389.4045 -389.4045 -0.0021169352 -0.0022043877 -0.0021648082 -0.0019816095 -389.4045 0 53800 -389.4045 -389.4045 -4.0383233e-06 2.0643589e-05 -2.159188e-05 -1.1166679e-05 -389.4045 0 53876 -389.4045 -389.4045 8.4444414e-08 4.7388725e-08 -3.3429035e-07 5.4023486e-07 -389.4045 0 Loop time of 0.40541 on 1 procs for 613 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404496204 -389.404499032 -389.404499032 Force two-norm initial, final = 0.025529 7.99182e-10 Force max component initial, final = 0.0208419 6.41761e-10 Final line search alpha, max atom move = 1 6.41761e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3438 | 0.3438 | 0.3438 | 0.0 | 84.80 Neigh | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.44 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 3.35 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.14 Other | | 0.04553 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53876 -389.40609 -389.40609 10.088003 7.4794756 7.7943569 14.990176 -389.40609 0 53900 -389.40609 -389.40609 -0.10397075 0.14548218 0.14859929 -0.60599371 -389.40609 0 54000 -389.40609 -389.40609 -0.17592122 -0.35865896 -0.3372433 0.16813861 -389.40609 0 54100 -389.40609 -389.40609 0.005887543 -0.032668428 -0.030208054 0.080539111 -389.40609 0 54200 -389.40609 -389.40609 0.041832298 -0.009346822 -0.0076027484 0.14244647 -389.40609 0 54300 -389.40609 -389.40609 -0.00052804147 -0.00052823237 -0.0005353285 -0.00052056352 -389.40609 0 54400 -389.40609 -389.40609 -6.7995505e-08 -3.5442574e-09 7.7752012e-07 -9.7796238e-07 -389.40609 0 54500 -389.40609 -389.40609 -5.5143218e-10 6.7284969e-10 -2.2486907e-09 -7.8455469e-11 -389.40609 0 54589 -389.40609 -389.40609 -9.3591284e-12 -2.3451363e-10 1.833587e-10 2.3077543e-11 -389.40609 0 Loop time of 0.510442 on 1 procs for 713 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406085404 -389.406087478 -389.406087478 Force two-norm initial, final = 0.0220931 8.99042e-13 Force max component initial, final = 0.0178077 2.78597e-13 Final line search alpha, max atom move = 1 2.78597e-13 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4373 | 0.4373 | 0.4373 | 0.0 | 85.67 Neigh | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.19 Comm | 0.016409 | 0.016409 | 0.016409 | 0.0 | 3.21 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.15 Other | | 0.05491 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54589 -389.40743 -389.40743 8.3868901 5.25868 7.6445937 12.257397 -389.40743 0 54600 -389.40743 -389.40743 -0.074761052 -0.01457246 -0.39399712 0.18428642 -389.40743 0 54700 -389.40743 -389.40743 -0.043056527 -0.024486651 -0.074156872 -0.030526057 -389.40743 0 54800 -389.40743 -389.40743 -0.044836934 -0.0056402596 -0.085044528 -0.043826014 -389.40743 0 54900 -389.40743 -389.40743 -0.047140886 0.040830056 -0.044583275 -0.13766944 -389.40743 0 55000 -389.40743 -389.40743 4.9046631e-06 0.0031362976 0.0006900128 -0.0038115964 -389.40743 0 55002 -389.40743 -389.40743 0.0010569508 0.0009582344 0.0011559912 0.0010566268 -389.40743 0 Loop time of 0.27879 on 1 procs for 413 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407432975 -389.407434366 -389.407434366 Force two-norm initial, final = 0.0183806 2.31205e-06 Force max component initial, final = 0.0145615 1.37331e-06 Final line search alpha, max atom move = 1 1.37331e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23643 | 0.23643 | 0.23643 | 0.0 | 84.81 Neigh | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.22 Comm | 0.0094249 | 0.0094249 | 0.0094249 | 0.0 | 3.38 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.04 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.14 Other | | 0.03182 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55002 -389.40851 -389.40851 6.6348565 2.9371725 7.4426447 9.5247523 -389.40851 0 55100 -389.40851 -389.40851 0.01835909 -0.01170445 0.17239975 -0.10561803 -389.40851 0 55200 -389.40851 -389.40851 0.00055317459 -0.00084627151 0.0015352348 0.00097056046 -389.40851 0 55300 -389.40851 -389.40851 9.2082877e-05 0.0001827305 -4.5621044e-05 0.00013913917 -389.40851 0 55400 -389.40851 -389.40851 -1.2740389e-07 -9.5235918e-06 1.002383e-05 -8.8245034e-07 -389.40851 0 55500 -389.40851 -389.40851 -1.1535926e-07 5.4246197e-08 -8.1755675e-08 -3.185683e-07 -389.40851 0 55600 -389.40851 -389.40851 2.3584076e-09 1.9238169e-09 4.0115585e-09 1.1398474e-09 -389.40851 0 55642 -389.40851 -389.40851 3.9782996e-09 3.6781853e-09 3.0106927e-10 7.9556443e-09 -389.40851 0 Loop time of 0.497253 on 1 procs for 640 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408512401 -389.408513253 -389.408513253 Force two-norm initial, final = 0.0148679 1.20436e-11 Force max component initial, final = 0.0113153 9.45125e-12 Final line search alpha, max atom move = 1 9.45125e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43334 | 0.43334 | 0.43334 | 0.0 | 87.15 Neigh | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.12 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 2.87 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.13 Other | | 0.04827 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55642 -389.4093 -389.4093 4.5831893 0.39825935 6.7995931 6.5517155 -389.4093 0 55700 -389.4093 -389.4093 0.026104641 0.01541212 0.15439828 -0.091496481 -389.4093 0 55800 -389.4093 -389.4093 5.1184716e-05 -2.497641e-05 0.00014702925 3.1501313e-05 -389.4093 0 55900 -389.4093 -389.4093 -4.1469337e-06 -6.2007512e-06 -1.4347662e-06 -4.8052838e-06 -389.4093 0 55972 -389.4093 -389.4093 2.1397181e-07 2.7722238e-07 -2.67952e-07 6.3264506e-07 -389.4093 0 Loop time of 0.255083 on 1 procs for 330 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409298996 -389.40929941 -389.40929941 Force two-norm initial, final = 0.0112821 9.32092e-10 Force max component initial, final = 0.00807796 7.51586e-10 Final line search alpha, max atom move = 1 7.51586e-10 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.218 | 0.218 | 0.218 | 0.0 | 85.46 Neigh | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.25 Comm | 0.0079856 | 0.0079856 | 0.0079856 | 0.0 | 3.13 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.03 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.13 Other | | 0.02805 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55972 -389.40977 -389.40977 2.6337192 -2.1550216 6.3219744 3.7342047 -389.40977 0 56000 -389.40977 -389.40977 0.0066290251 -0.0015423431 0.0081891811 0.013240237 -389.40977 0 56100 -389.40977 -389.40977 -0.0013492004 -0.001250126 -0.0024129089 -0.00038456621 -389.40977 0 56200 -389.40977 -389.40977 -4.1552073e-06 4.1775716e-06 -6.9526267e-05 5.2883074e-05 -389.40977 0 56300 -389.40977 -389.40977 -1.3661757e-08 1.7408373e-07 -5.2313059e-07 3.0806158e-07 -389.40977 0 56389 -389.40977 -389.40977 -6.3300078e-09 -5.5803089e-09 -5.7984539e-09 -7.6112607e-09 -389.40977 0 Loop time of 0.303363 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409769256 -389.409769418 -389.409769418 Force two-norm initial, final = 0.00911252 1.65735e-11 Force max component initial, final = 0.0075106 9.0423e-12 Final line search alpha, max atom move = 1 9.0423e-12 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25671 | 0.25671 | 0.25671 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010295 | 0.010295 | 0.010295 | 0.0 | 3.39 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.14 Other | | 0.03584 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56389 -389.4099 -389.4099 0.70398128 -4.7593127 5.8807424 0.9905141 -389.4099 0 56400 -389.4099 -389.4099 0.00075943498 -0.017272246 0.098694418 -0.079143866 -389.4099 0 56500 -389.4099 -389.4099 0.00036675265 0.00060856024 0.00021536713 0.00027633058 -389.4099 0 56600 -389.4099 -389.4099 3.3771782e-06 3.7305541e-06 3.1038359e-06 3.2971446e-06 -389.4099 0 56626 -389.4099 -389.4099 -1.8577778e-08 3.0696271e-08 8.1339018e-09 -9.4563508e-08 -389.4099 0 Loop time of 0.256348 on 1 procs for 237 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409899802 -389.409899866 -389.409899866 Force two-norm initial, final = 0.00906598 1.3802e-10 Force max component initial, final = 0.00698644 1.12343e-10 Final line search alpha, max atom move = 1 1.12343e-10 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21072 | 0.21072 | 0.21072 | 0.0 | 82.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055602 | 0.0055602 | 0.0055602 | 0.0 | 2.17 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.09 Other | | 0.03976 | | | 15.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56626 -389.4097 -389.4097 -0.86129401 -3.4517644 1.7355941 -0.86771175 -389.4097 0 56700 -389.4097 -389.4097 -0.0056450039 -0.0073154433 -0.0041132569 -0.0055063114 -389.4097 0 56800 -389.4097 -389.4097 -2.6788293e-05 -4.3528502e-05 -1.0360253e-05 -2.6476123e-05 -389.4097 0 56900 -389.4097 -389.4097 -2.1440436e-06 -1.5879717e-06 -2.7865581e-06 -2.057601e-06 -389.4097 0 57000 -389.4097 -389.4097 -1.2189548e-08 -8.4266088e-08 -1.3573712e-08 6.1271155e-08 -389.4097 0 57057 -389.4097 -389.4097 2.1562103e-08 3.5584255e-09 4.7741295e-08 1.3386588e-08 -389.4097 0 Loop time of 0.299596 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409697791 -389.409697814 -389.409697814 Force two-norm initial, final = 0.00470932 5.951e-11 Force max component initial, final = 0.00410077 5.67174e-11 Final line search alpha, max atom move = 1 5.67174e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25461 | 0.25461 | 0.25461 | 0.0 | 84.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01011 | 0.01011 | 0.01011 | 0.0 | 3.37 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.14 Other | | 0.03439 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57057 -389.4091 -389.4091 -2.5005886 -6.2080937 1.0827751 -2.3764473 -389.4091 0 57100 -389.4091 -389.4091 0.25582259 0.49115247 0.02041544 0.25589985 -389.4091 0 57200 -389.4091 -389.4091 0.0077172098 0.015043314 0.00066450027 0.0074438156 -389.4091 0 57281 -389.4091 -389.4091 -0.0019678625 -0.0047283692 0.00085746319 -0.0020326815 -389.4091 0 Loop time of 0.154186 on 1 procs for 224 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409097137 -389.409097239 -389.409097239 Force two-norm initial, final = 0.00802524 6.21504e-06 Force max component initial, final = 0.00737534 5.61742e-06 Final line search alpha, max atom move = 1 5.61742e-06 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13107 | 0.13107 | 0.13107 | 0.0 | 85.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053539 | 0.0053539 | 0.0053539 | 0.0 | 3.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.03 Modify | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.14 Other | | 0.0175 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57281 -389.40812 -389.40812 -4.1661573 -8.9092692 0.37973048 -3.9689331 -389.40812 0 57300 -389.40812 -389.40812 0.38426508 0.88703217 -0.12567615 0.39143922 -389.40812 0 57400 -389.40812 -389.40812 0.018200974 0.041020417 -0.0051032351 0.018685741 -389.40812 0 57500 -389.40812 -389.40812 0.00051590577 0.00053917399 0.00051440839 0.00049413493 -389.40812 0 57504 -389.40812 -389.40812 0.0037019262 0.0084789992 -0.0010223093 0.0036490886 -389.40812 0 Loop time of 0.160254 on 1 procs for 223 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408122478 -389.408122732 -389.408122732 Force two-norm initial, final = 0.0116425 1.10996e-05 Force max component initial, final = 0.0105844 1.00732e-05 Final line search alpha, max atom move = 1 1.00732e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13607 | 0.13607 | 0.13607 | 0.0 | 84.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053287 | 0.0053287 | 0.0053287 | 0.0 | 3.33 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.04 Modify | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.15 Other | | 0.01856 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57504 -389.4068 -389.4068 -5.8379618 -11.518908 -0.37871567 -5.6162622 -389.4068 0 57600 -389.4068 -389.4068 -0.022959353 -0.00059732529 -0.046422299 -0.021858434 -389.4068 0 57663 -389.4068 -389.4068 0.0073819072 0.017254776 -0.0028406865 0.0077316323 -389.4068 0 Loop time of 0.115145 on 1 procs for 159 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406798719 -389.406799205 -389.406799205 Force two-norm initial, final = 0.0153027 2.31656e-05 Force max component initial, final = 0.0136846 2.04989e-05 Final line search alpha, max atom move = 1 2.04989e-05 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097631 | 0.097631 | 0.097631 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038915 | 0.0038915 | 0.0038915 | 0.0 | 3.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.15 Other | | 0.01343 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57663 -389.40515 -389.40515 -7.5371834 -14.071536 -1.1866993 -7.3533151 -389.40515 0 57700 -389.40515 -389.40515 0.81059856 -0.19684928 1.8699405 0.7587045 -389.40515 0 57800 -389.40515 -389.40515 0.010200747 -0.0016226209 0.022549179 0.0096756829 -389.40515 0 57880 -389.40515 -389.40515 0.0055869525 -0.0015176451 0.013038807 0.0052396959 -389.40515 0 Loop time of 0.145711 on 1 procs for 217 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405151027 -389.40515184 -389.40515184 Force two-norm initial, final = 0.0190134 1.7166e-05 Force max component initial, final = 0.016717 1.54898e-05 Final line search alpha, max atom move = 1 1.54898e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12423 | 0.12423 | 0.12423 | 0.0 | 85.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047796 | 0.0047796 | 0.0047796 | 0.0 | 3.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.03 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.13 Other | | 0.01648 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57880 -389.4032 -389.4032 -9.2534673 -16.582059 -2.0117308 -9.1666126 -389.4032 0 57900 -389.40321 -389.40321 -0.55570072 -1.3197075 0.21991831 -0.56731298 -389.40321 0 58000 -389.40321 -389.40321 -0.020595577 -0.049061663 0.0083411563 -0.021066225 -389.40321 0 58100 -389.40321 -389.40321 -0.0066227281 -0.0015969362 -0.012128821 -0.0061424272 -389.40321 0 58200 -389.40321 -389.40321 -0.00045713288 -8.5107282e-05 -0.00086404904 -0.00042224232 -389.40321 0 58300 -389.40321 -389.40321 -1.9185733e-06 -1.9776938e-06 -1.82047e-06 -1.9575559e-06 -389.40321 0 58400 -389.40321 -389.40321 8.5200648e-09 6.500414e-09 1.3652168e-08 5.4076125e-09 -389.40321 0 58500 -389.40321 -389.40321 1.783969e-09 -3.7823761e-09 6.3756681e-09 2.7586151e-09 -389.40321 0 58516 -389.40321 -389.40321 1.839508e-09 3.5943928e-09 4.6903104e-10 1.4551002e-09 -389.40321 0 Loop time of 0.431125 on 1 procs for 636 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403204835 -389.40320607 -389.40320607 Force two-norm initial, final = 0.0227637 5.99512e-12 Force max component initial, final = 0.0196992 4.27009e-12 Final line search alpha, max atom move = 1 4.27009e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36724 | 0.36724 | 0.36724 | 0.0 | 85.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014339 | 0.014339 | 0.014339 | 0.0 | 3.33 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.03 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.14 Other | | 0.04879 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58516 -389.40099 -389.40099 -11.054559 -19.038279 -2.9898405 -11.135559 -389.40099 0 58600 -389.40099 -389.40099 -0.27657603 -0.43908084 -0.31442154 -0.076225727 -389.40099 0 58700 -389.40099 -389.40099 -0.0074068943 -0.010410603 -0.014778554 0.0029684735 -389.40099 0 58784 -389.40099 -389.40099 -0.021957809 -0.022502117 -0.029641403 -0.013729905 -389.40099 0 Loop time of 0.187699 on 1 procs for 268 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400985936 -389.400987727 -389.400987727 Force two-norm initial, final = 0.0266031 4.94905e-05 Force max component initial, final = 0.0226168 3.5212e-05 Final line search alpha, max atom move = 1 3.5212e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15976 | 0.15976 | 0.15976 | 0.0 | 85.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062795 | 0.0062795 | 0.0062795 | 0.0 | 3.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.15 Other | | 0.02135 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58784 -389.39852 -389.39852 -12.748102 -21.333753 -3.8993929 -13.011159 -389.39852 0 58800 -389.39852 -389.39852 0.21094399 0.48027121 0.090312157 0.062248586 -389.39852 0 58900 -389.39852 -389.39852 0.0025780187 0.0084164124 -0.0010013175 0.0003189613 -389.39852 0 59000 -389.39852 -389.39852 1.5044793e-05 -1.5760655e-06 1.9372202e-05 2.7338243e-05 -389.39852 0 59100 -389.39852 -389.39852 -2.5770928e-05 -2.2022827e-05 -2.7905307e-05 -2.738465e-05 -389.39852 0 59200 -389.39852 -389.39852 1.1493828e-08 -1.2088312e-07 1.5004106e-07 5.323538e-09 -389.39852 0 59294 -389.39852 -389.39852 -7.5609362e-09 -7.4157152e-09 -6.0013803e-09 -9.2657132e-09 -389.39852 0 Loop time of 0.346731 on 1 procs for 510 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398519897 -389.398522335 -389.398522335 Force two-norm initial, final = 0.0302393 1.80751e-11 Force max component initial, final = 0.0253433 1.10071e-11 Final line search alpha, max atom move = 1 1.10071e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29548 | 0.29548 | 0.29548 | 0.0 | 85.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01152 | 0.01152 | 0.01152 | 0.0 | 3.32 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.15 Other | | 0.03913 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59294 -389.39583 -389.39583 -14.15214 -23.376416 -4.2802719 -14.799732 -389.39583 0 59300 -389.39584 -389.39584 -4.3076368 -3.0476701 -5.7569067 -4.1183338 -389.39584 0 59400 -389.39584 -389.39584 -0.085375737 -0.083606426 -0.089892688 -0.082628099 -389.39584 0 59485 -389.39584 -389.39584 -7.7835603e-06 -2.4771936e-05 -6.5977405e-05 6.739866e-05 -389.39584 0 Loop time of 0.236264 on 1 procs for 191 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395833638 -389.395836753 -389.395836753 Force two-norm initial, final = 0.033481 1.48521e-07 Force max component initial, final = 0.0277694 8.00636e-08 Final line search alpha, max atom move = 1 8.00636e-08 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21505 | 0.21505 | 0.21505 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047352 | 0.0047352 | 0.0047352 | 0.0 | 2.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.10 Other | | 0.01622 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59485 -389.39296 -389.39296 -15.241205 -25.11311 -4.5839557 -16.026548 -389.39296 0 59500 -389.39296 -389.39296 0.093446885 -0.96765359 0.72948038 0.51851386 -389.39296 0 59600 -389.39296 -389.39296 0.17847092 0.59496733 -0.11901064 0.059456077 -389.39296 0 59700 -389.39296 -389.39296 0.15303706 0.43472119 -0.306013 0.33040298 -389.39296 0 59800 -389.39296 -389.39296 0.083867767 0.26239215 -0.091290126 0.080501276 -389.39296 0 59900 -389.39296 -389.39296 9.6639627e-05 -0.0011421023 0.0014392129 -7.1917067e-06 -389.39296 0 60000 -389.39296 -389.39296 6.5211699e-07 -5.4576708e-06 2.0094702e-05 -1.2680681e-05 -389.39296 0 60100 -389.39296 -389.39296 -8.2566889e-09 -9.0573948e-08 1.1158544e-08 5.4645337e-08 -389.39296 0 60164 -389.39296 -389.39296 -1.2492158e-09 -1.8288793e-09 4.9302078e-12 -1.9236982e-09 -389.39296 0 Loop time of 0.523558 on 1 procs for 679 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392955734 -389.392959472 -389.392959472 Force two-norm initial, final = 0.0360529 5.10176e-12 Force max component initial, final = 0.0298317 2.28513e-12 Final line search alpha, max atom move = 1 2.28513e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44391 | 0.44391 | 0.44391 | 0.0 | 84.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 3.60 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.14 Other | | 0.05991 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60164 -389.38992 -389.38992 -16.802125 -27.17704 -4.5868668 -18.642469 -389.38992 0 60200 -389.38992 -389.38992 -0.5569153 -0.24089772 -1.1879105 -0.24193772 -389.38992 0 60300 -389.38992 -389.38992 -0.11825168 0.072568975 -0.11185065 -0.31547337 -389.38992 0 60396 -389.38992 -389.38992 -0.018404727 -0.01398964 -0.011839142 -0.029385399 -389.38992 0 Loop time of 0.177167 on 1 procs for 232 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389916489 -389.389921189 -389.389921189 Force two-norm initial, final = 0.0398035 4.58164e-05 Force max component initial, final = 0.0322827 3.49056e-05 Final line search alpha, max atom move = 1 3.49056e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15033 | 0.15033 | 0.15033 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059192 | 0.0059192 | 0.0059192 | 0.0 | 3.34 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.14 Other | | 0.02062 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60396 -389.38674 -389.38674 -20.330073 -30.393074 -5.2816296 -25.315515 -389.38674 0 60400 -389.38674 -389.38674 -17.34937 -1.0184116 -35.658757 -15.370941 -389.38674 0 60500 -389.38675 -389.38675 -0.30413569 -0.25098613 -0.29995416 -0.36146677 -389.38675 0 60600 -389.38675 -389.38675 -0.027688502 0.019570642 -0.076969919 -0.02566623 -389.38675 0 60700 -389.38675 -389.38675 -0.0090866943 -0.011230716 0.0019371814 -0.017966549 -389.38675 0 60800 -389.38675 -389.38675 -0.0064208442 -0.0062271852 -0.006541645 -0.0064937024 -389.38675 0 60900 -389.38675 -389.38675 9.7518959e-07 -7.3257838e-06 4.3833176e-06 5.8680349e-06 -389.38675 0 60901 -389.38675 -389.38675 3.0872827e-08 6.4144037e-07 -2.2628668e-07 -3.2253521e-07 -389.38675 0 Loop time of 0.379427 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386739626 -389.386747435 -389.386747435 Force two-norm initial, final = 0.0477657 3.46049e-09 Force max component initial, final = 0.0361019 8.12282e-10 Final line search alpha, max atom move = 1 8.12282e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32055 | 0.32055 | 0.32055 | 0.0 | 84.48 Neigh | 0.0019329 | 0.0019329 | 0.0019329 | 0.0 | 0.51 Comm | 0.012618 | 0.012618 | 0.012618 | 0.0 | 3.33 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.16 Other | | 0.04359 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60901 -389.38346 -389.38346 -22.127319 -32.345076 -5.7587867 -28.278093 -389.38346 0 61000 -389.38347 -389.38347 0.12226984 0.13005048 0.1189056 0.11785343 -389.38347 0 61081 -389.38347 -389.38347 -0.059253602 -0.0052759048 -0.14592842 -0.026556484 -389.38347 0 Loop time of 0.127697 on 1 procs for 180 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383456229 -389.383465988 -389.383465988 Force two-norm initial, final = 0.0519002 0.000180883 Force max component initial, final = 0.0384193 0.000173323 Final line search alpha, max atom move = 1 0.000173323 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10742 | 0.10742 | 0.10742 | 0.0 | 84.12 Neigh | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 1.24 Comm | 0.0042863 | 0.0042863 | 0.0042863 | 0.0 | 3.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.13 Other | | 0.01421 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61081 -389.3801 -389.3801 -22.715003 -33.849362 -5.7436551 -28.551992 -389.3801 0 61100 -389.38011 -389.38011 3.2129884 3.4926018 4.4886409 1.6577225 -389.38011 0 61200 -389.38011 -389.38011 0.19555589 0.27701177 0.09507425 0.21458165 -389.38011 0 61300 -389.38011 -389.38011 0.08121548 0.11150208 0.016774566 0.11536979 -389.38011 0 61400 -389.38011 -389.38011 0.017273592 0.021562821 0.018087024 0.012170931 -389.38011 0 61500 -389.38011 -389.38011 0.0053965889 0.0057525034 0.0052054142 0.005231849 -389.38011 0 61600 -389.38011 -389.38011 4.9645772e-05 4.5322872e-05 5.3670527e-05 4.9943917e-05 -389.38011 0 61700 -389.38011 -389.38011 -1.8869517e-09 -5.2741428e-10 -1.2001401e-09 -3.9333006e-09 -389.38011 0 61800 -389.38011 -389.38011 2.0075899e-10 -6.0126613e-09 4.983026e-09 1.6319123e-09 -389.38011 0 61900 -389.38011 -389.38011 -9.9704862e-10 -1.9124604e-09 -1.9705705e-09 8.9188505e-10 -389.38011 0 Loop time of 0.631942 on 1 procs for 819 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 = -389.380098262 -389.380108055 -389.380108055 Force two-norm initial, final = 0.0534403 3.80283e-12 Force max component initial, final = 0.0402046 2.34041e-12 Final line search alpha, max atom move = 1 2.34041e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5282 | 0.5282 | 0.5282 | 0.0 | 83.58 Neigh | 0.0015347 | 0.0015347 | 0.0015347 | 0.0 | 0.24 Comm | 0.035676 | 0.035676 | 0.035676 | 0.0 | 5.65 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.13 Other | | 0.06555 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61900 -389.37669 -389.37669 -22.921633 -35.395684 -5.2036303 -28.165583 -389.37669 0 62000 -389.3767 -389.3767 -0.014202266 0.0054298464 -0.011451557 -0.036585086 -389.3767 0 62100 -389.3767 -389.3767 -0.0055293677 -0.0067539584 -0.0069523642 -0.0028817804 -389.3767 0 62200 -389.3767 -389.3767 -0.00053434519 -0.00091856048 -0.00072706212 4.2587023e-05 -389.3767 0 62300 -389.3767 -389.3767 -4.3835183e-09 7.8911657e-07 4.2286954e-07 -1.2251367e-06 -389.3767 0 62365 -389.3767 -389.3767 3.9197025e-08 2.9802198e-08 4.5281144e-08 4.2507732e-08 -389.3767 0 Loop time of 0.3532 on 1 procs for 465 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376689439 -389.376699108 -389.376699108 Force two-norm initial, final = 0.0544582 8.83782e-11 Force max component initial, final = 0.0420397 5.37774e-11 Final line search alpha, max atom move = 1 5.37774e-11 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30593 | 0.30593 | 0.30593 | 0.0 | 86.62 Neigh | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 0.61 Comm | 0.010304 | 0.010304 | 0.010304 | 0.0 | 2.92 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.03 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.12 Other | | 0.03431 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62365 -389.37325 -389.37325 -22.461257 -35.177417 -5.0748045 -27.131551 -389.37325 0 62400 -389.37326 -389.37326 0.74626455 0.17209811 5.4776094 -3.4109138 -389.37326 0 62500 -389.37326 -389.37326 -0.32913809 -0.39875656 -0.32839077 -0.26026695 -389.37326 0 62600 -389.37326 -389.37326 -0.0078292335 0.023432966 -0.005944993 -0.040975674 -389.37326 0 62700 -389.37326 -389.37326 -0.0011897267 -0.0036122333 -0.0056231944 0.0056662476 -389.37326 0 62800 -389.37326 -389.37326 2.0844856e-07 2.3906334e-07 2.5229163e-07 1.3399071e-07 -389.37326 0 62900 -389.37326 -389.37326 2.2634389e-08 4.257852e-09 9.2679127e-09 5.4377402e-08 -389.37326 0 62945 -389.37326 -389.37326 4.6871054e-09 7.9873873e-09 7.8261932e-09 -1.7522644e-09 -389.37326 0 Loop time of 0.377337 on 1 procs for 580 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373251558 -389.37326049 -389.37326049 Force two-norm initial, final = 0.0534501 1.356e-11 Force max component initial, final = 0.0417789 9.4863e-12 Final line search alpha, max atom move = 1 9.4863e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32317 | 0.32317 | 0.32317 | 0.0 | 85.65 Neigh | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 0.52 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 3.21 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.13 Other | | 0.03947 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62945 -389.3698 -389.3698 -21.369541 -34.050906 -4.7571405 -25.300576 -389.3698 0 63000 -389.3698 -389.3698 -0.094277514 -0.47945697 0.58536077 -0.38873635 -389.3698 0 63100 -389.3698 -389.3698 0.31046678 0.44508355 0.24696122 0.23935558 -389.3698 0 63200 -389.3698 -389.3698 -0.33443268 -0.35673637 -0.4489701 -0.19759157 -389.3698 0 63300 -389.3698 -389.3698 0.010873008 -0.0324264 0.033006886 0.032038538 -389.3698 0 63400 -389.3698 -389.3698 -0.011292828 -0.028477946 -0.010344852 0.0049443138 -389.3698 0 63500 -389.3698 -389.3698 -2.3701421e-06 -8.1208826e-06 2.5962607e-06 -1.5858045e-06 -389.3698 0 63600 -389.3698 -389.3698 -1.0559022e-08 7.4218247e-08 1.7555113e-07 -2.8144644e-07 -389.3698 0 63630 -389.3698 -389.3698 -3.0212079e-08 -3.1661347e-07 -1.940982e-07 4.2007543e-07 -389.3698 0 Loop time of 0.433438 on 1 procs for 685 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369795832 -389.369803708 -389.369803708 Force two-norm initial, final = 0.0510072 6.73699e-10 Force max component initial, final = 0.0404395 4.98885e-10 Final line search alpha, max atom move = 1 4.98885e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36954 | 0.36954 | 0.36954 | 0.0 | 85.26 Neigh | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.21 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 3.32 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.14 Other | | 0.04787 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63630 -389.36633 -389.36633 -20.301107 -32.815049 -4.4993532 -23.588919 -389.36633 0 63700 -389.36634 -389.36634 -1.0707021 -3.3715986 0.12452376 0.034968634 -389.36634 0 63800 -389.36634 -389.36634 -0.64593525 -0.16041387 -0.83933513 -0.93805673 -389.36634 0 63900 -389.36634 -389.36634 -0.17065233 -0.47260103 0.093439489 -0.13279547 -389.36634 0 64000 -389.36634 -389.36634 -0.095059187 -0.12305476 -0.072644776 -0.089478029 -389.36634 0 64100 -389.36634 -389.36634 -1.3354654e-05 -0.0003867431 0.00033471594 1.1963202e-05 -389.36634 0 64200 -389.36634 -389.36634 -6.8988745e-08 -4.9711873e-06 -1.2297504e-06 5.9939715e-06 -389.36634 0 64300 -389.36634 -389.36634 -9.2707456e-08 -1.0875981e-07 -1.6630418e-07 -3.0583729e-09 -389.36634 0 64331 -389.36634 -389.36634 -1.7687765e-09 -1.5181897e-09 -5.4527135e-09 1.6645738e-09 -389.36634 0 Loop time of 0.538185 on 1 procs for 701 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366330774 -389.366337785 -389.366337785 Force two-norm initial, final = 0.048574 1.45852e-11 Force max component initial, final = 0.0389704 6.47516e-12 Final line search alpha, max atom move = 1 6.47516e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44798 | 0.44798 | 0.44798 | 0.0 | 83.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026433 | 0.026433 | 0.026433 | 0.0 | 4.91 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.12 Other | | 0.06301 | | | 11.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64331 -389.36287 -389.36287 -20.196554 -31.601122 -5.0127494 -23.97579 -389.36287 0 64400 -389.36288 -389.36288 0.25352184 0.35558975 0.06425841 0.34071735 -389.36288 0 64500 -389.36288 -389.36288 0.14204051 0.00035217742 0.26021447 0.16555488 -389.36288 0 64600 -389.36288 -389.36288 0.18252729 0.072485787 0.34433798 0.13075809 -389.36288 0 64700 -389.36288 -389.36288 -0.40629875 -0.37805904 -0.45131401 -0.38952319 -389.36288 0 64800 -389.36288 -389.36288 0.00010950181 0.000344256 7.49859e-05 -9.0736475e-05 -389.36288 0 64900 -389.36288 -389.36288 -2.200858e-06 -2.1294304e-06 -2.2216326e-06 -2.251511e-06 -389.36288 0 65000 -389.36288 -389.36288 6.6694716e-09 -1.3593998e-08 3.6165225e-08 -2.5628123e-09 -389.36288 0 65100 -389.36288 -389.36288 9.1959966e-10 1.3327803e-09 1.4692356e-09 -4.3216937e-11 -389.36288 0 65177 -389.36288 -389.36288 -1.9848374e-10 -1.5194908e-09 7.1411255e-09 -6.217086e-09 -389.36288 0 Loop time of 0.533392 on 1 procs for 846 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362868813 -389.362875581 -389.362875581 Force two-norm initial, final = 0.0477408 1.17065e-11 Force max component initial, final = 0.0375275 8.4799e-12 Final line search alpha, max atom move = 1 8.4799e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45665 | 0.45665 | 0.45665 | 0.0 | 85.61 Neigh | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.11 Comm | 0.017484 | 0.017484 | 0.017484 | 0.0 | 3.28 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.14 Other | | 0.05779 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14654 ave 14654 max 14654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14654 Ave neighs/atom = 126.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65177 -389.35943 -389.35943 -20.059012 -30.248262 -5.532958 -24.395817 -389.35943 0 65200 -389.35943 -389.35943 0.16723033 -0.084141058 0.50918962 0.076642422 -389.35943 0 65300 -389.35943 -389.35943 0.032007537 0.012229215 0.052160666 0.031632728 -389.35943 0 65400 -389.35943 -389.35943 0.057886071 -0.012068378 0.13976924 0.04595735 -389.35943 0 65500 -389.35943 -389.35943 0.0018904458 0.00040520299 0.0040580676 0.0012080669 -389.35943 0 65585 -389.35943 -389.35943 -1.4776936e-06 3.9500047e-06 -8.1296386e-06 -2.5344678e-07 -389.35943 0 Loop time of 0.257397 on 1 procs for 408 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359426053 -389.359432657 -389.359432657 Force two-norm initial, final = 0.0468577 3.55981e-08 Force max component initial, final = 0.0359198 9.65342e-09 Final line search alpha, max atom move = 1 9.65342e-09 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21998 | 0.21998 | 0.21998 | 0.0 | 85.46 Neigh | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.29 Comm | 0.0085044 | 0.0085044 | 0.0085044 | 0.0 | 3.30 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.15 Other | | 0.02771 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65585 -389.35602 -389.35602 -19.135701 -28.661159 -5.4577254 -23.288219 -389.35602 0 65600 -389.35602 -389.35602 7.2444292 13.980688 -0.52012282 8.2727222 -389.35602 0 65700 -389.35602 -389.35602 0.22703091 0.43998756 -0.083369376 0.32447454 -389.35602 0 65800 -389.35602 -389.35602 0.013087417 0.022834471 -0.00015710305 0.016584882 -389.35602 0 65829 -389.35602 -389.35602 -0.027263151 -0.0039094471 -0.062882202 -0.014997803 -389.35602 0 Loop time of 0.16445 on 1 procs for 244 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356017348 -389.356023586 -389.356023586 Force two-norm initial, final = 0.0445794 7.75438e-05 Force max component initial, final = 0.034034 7.46663e-05 Final line search alpha, max atom move = 1 7.46663e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13961 | 0.13961 | 0.13961 | 0.0 | 84.90 Neigh | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.53 Comm | 0.005836 | 0.005836 | 0.005836 | 0.0 | 3.55 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.03 Modify | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.14 Other | | 0.01786 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65829 -389.35266 -389.35266 -18.133774 -26.95336 -5.4167985 -22.031163 -389.35266 0 65900 -389.35266 -389.35266 1.1749599 2.6360031 -0.83017142 1.719048 -389.35266 0 66000 -389.35266 -389.35266 0.051518155 -0.021665372 0.13200692 0.044212923 -389.35266 0 66100 -389.35266 -389.35266 0.0053832351 0.0077301541 0.0024861419 0.0059334093 -389.35266 0 66200 -389.35266 -389.35266 3.6277826e-06 3.3785321e-06 4.3011742e-06 3.2036414e-06 -389.35266 0 66294 -389.35266 -389.35266 6.0828406e-07 4.9093811e-07 6.8870969e-07 6.4520436e-07 -389.35266 0 Loop time of 0.288308 on 1 procs for 465 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35265613 -389.352662017 -389.352662017 Force two-norm initial, final = 0.042096 1.2703e-09 Force max component initial, final = 0.032005 8.17749e-10 Final line search alpha, max atom move = 1 8.17749e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24907 | 0.24907 | 0.24907 | 0.0 | 86.39 Neigh | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.21 Comm | 0.0089171 | 0.0089171 | 0.0089171 | 0.0 | 3.09 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.15 Other | | 0.0292 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66294 -389.34936 -389.34936 -17.189708 -25.153892 -5.3971967 -21.018035 -389.34936 0 66300 -389.34936 -389.34936 -4.7850681 -2.6848416 -6.9667952 -4.7035674 -389.34936 0 66400 -389.34936 -389.34936 -0.33106868 -0.20642265 -0.34969738 -0.43708602 -389.34936 0 66500 -389.34936 -389.34936 -0.19976218 -0.22142867 -0.35603243 -0.021825446 -389.34936 0 66600 -389.34936 -389.34936 -0.16059818 -0.17630576 -0.21282049 -0.092668302 -389.34936 0 66700 -389.34936 -389.34936 -0.034408483 -0.050458413 -0.05397699 0.0012099543 -389.34936 0 66800 -389.34936 -389.34936 -6.6064697e-05 -5.324803e-05 -7.5703904e-05 -6.9242157e-05 -389.34936 0 66900 -389.34936 -389.34936 1.1483448e-07 1.5492992e-07 1.5211794e-07 3.7455571e-08 -389.34936 0 67000 -389.34936 -389.34936 -3.6603032e-09 -3.55121e-09 -5.411031e-09 -2.0186685e-09 -389.34936 0 67100 -389.34936 -389.34936 7.3258533e-09 1.4716121e-08 9.3607312e-09 -2.0992925e-09 -389.34936 0 67134 -389.34936 -389.34936 -2.9384106e-09 -2.2022158e-09 -3.3734921e-09 -3.2395239e-09 -389.34936 0 Loop time of 0.608992 on 1 procs for 840 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349356462 -389.349362048 -389.349362048 Force two-norm initial, final = 0.0397217 6.59555e-12 Force max component initial, final = 0.0298674 4.00545e-12 Final line search alpha, max atom move = 1 4.00545e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51702 | 0.51702 | 0.51702 | 0.0 | 84.90 Neigh | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.10 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 2.86 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.13 Other | | 0.073 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67134 -389.34613 -389.34613 -15.958285 -23.09804 -5.4311534 -19.345661 -389.34613 0 67200 -389.34614 -389.34614 -0.91893919 -2.540883 0.49191749 -0.70785206 -389.34614 0 67300 -389.34614 -389.34614 -0.52751632 -0.081050118 -0.81187516 -0.68962367 -389.34614 0 67400 -389.34614 -389.34614 -0.18779982 -0.43987045 0.13541958 -0.25894859 -389.34614 0 67467 -389.34614 -389.34614 0.022505008 0.024646531 0.0052804411 0.037588051 -389.34614 0 Loop time of 0.20323 on 1 procs for 333 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346131813 -389.346136809 -389.346136809 Force two-norm initial, final = 0.0366351 9.05766e-05 Force max component initial, final = 0.0274255 4.46299e-05 Final line search alpha, max atom move = 1 4.46299e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17416 | 0.17416 | 0.17416 | 0.0 | 85.70 Neigh | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.29 Comm | 0.0064988 | 0.0064988 | 0.0064988 | 0.0 | 3.20 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.03 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.14 Other | | 0.02161 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14646 Ave neighs/atom = 126.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67467 -389.34299 -389.34299 -14.752976 -20.9509 -5.4991835 -17.808846 -389.34299 0 67500 -389.343 -389.343 0.5380513 2.6396811 0.34457 -1.3700972 -389.343 0 67600 -389.343 -389.343 0.61842974 0.92808588 1.2358893 -0.30868594 -389.343 0 67700 -389.343 -389.343 0.16800064 0.50111479 -0.15231229 0.15519942 -389.343 0 67800 -389.343 -389.343 0.30437263 0.24279053 0.47548924 0.19483812 -389.343 0 67900 -389.343 -389.343 -0.01001349 -0.0096901734 -0.0091774247 -0.011172872 -389.343 0 67973 -389.343 -389.343 -7.7474958e-05 -5.172952e-05 -9.9228461e-05 -8.1466893e-05 -389.343 0 Loop time of 0.327188 on 1 procs for 506 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342994862 -389.342999534 -389.342999534 Force two-norm initial, final = 0.0335983 1.66688e-07 Force max component initial, final = 0.0248754 1.17811e-07 Final line search alpha, max atom move = 1 1.17811e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27974 | 0.27974 | 0.27974 | 0.0 | 85.50 Neigh | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.19 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 3.29 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.13 Other | | 0.03553 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67973 -389.33996 -389.33996 -13.626212 -18.755745 -5.6426883 -16.480204 -389.33996 0 68000 -389.33996 -389.33996 0.59505355 2.0612183 -0.8364893 0.56043169 -389.33996 0 68100 -389.33996 -389.33996 0.033009374 0.049400465 0.002067926 0.047559731 -389.33996 0 68200 -389.33996 -389.33996 0.023980667 -0.010283471 0.062196377 0.020029094 -389.33996 0 68300 -389.33996 -389.33996 0.016767005 0.031819435 0.0046645034 0.013817076 -389.33996 0 68400 -389.33996 -389.33996 2.559807e-05 2.6076229e-05 2.6660667e-05 2.4057312e-05 -389.33996 0 68500 -389.33996 -389.33996 7.4904816e-09 1.0805244e-07 2.5376168e-07 -3.3934268e-07 -389.33996 0 68525 -389.33996 -389.33996 -6.8650417e-10 -1.9258674e-09 4.2574509e-10 -5.5939022e-10 -389.33996 0 Loop time of 0.353093 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339959814 -389.339963973 -389.339963973 Force two-norm initial, final = 0.0307133 9.10538e-12 Force max component initial, final = 0.0222685 2.32082e-12 Final line search alpha, max atom move = 1 2.32082e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.302 | 0.302 | 0.302 | 0.0 | 85.53 Neigh | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.17 Comm | 0.011668 | 0.011668 | 0.011668 | 0.0 | 3.30 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.14 Other | | 0.03821 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68525 -389.33704 -389.33704 -12.525044 -16.450496 -5.8375868 -15.287048 -389.33704 0 68600 -389.33704 -389.33704 0.01175115 -0.14486446 -0.051204154 0.23132206 -389.33704 0 68700 -389.33704 -389.33704 0.043684014 0.04602285 0.047066095 0.037963096 -389.33704 0 68800 -389.33704 -389.33704 2.4016059e-05 0.00020835746 1.4249035e-05 -0.00015055832 -389.33704 0 68900 -389.33704 -389.33704 -4.7407538e-08 -9.5178951e-08 -3.0340078e-08 -1.6703586e-08 -389.33704 0 69000 -389.33704 -389.33704 -2.8212315e-08 -2.6921744e-08 -3.7780683e-08 -1.9934517e-08 -389.33704 0 69073 -389.33704 -389.33704 7.1594902e-09 -4.5148705e-09 1.4361453e-08 1.1631888e-08 -389.33704 0 Loop time of 0.335882 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337040828 -389.337044672 -389.337044672 Force two-norm initial, final = 0.0278965 2.32149e-11 Force max component initial, final = 0.019531 1.70503e-11 Final line search alpha, max atom move = 1 1.70503e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28674 | 0.28674 | 0.28674 | 0.0 | 85.37 Neigh | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.35 Comm | 0.010904 | 0.010904 | 0.010904 | 0.0 | 3.25 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.14 Other | | 0.0365 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69073 -389.33425 -389.33425 -11.452842 -14.055497 -6.0867472 -14.216283 -389.33425 0 69100 -389.33426 -389.33426 0.89814304 -1.3769807 3.4663319 0.60507799 -389.33426 0 69200 -389.33426 -389.33426 0.21218202 0.17282548 0.220353 0.24336757 -389.33426 0 69300 -389.33426 -389.33426 0.1459952 0.13301602 0.19844462 0.10652495 -389.33426 0 69400 -389.33426 -389.33426 0.061343799 0.06183187 -0.01569224 0.13789177 -389.33426 0 69500 -389.33426 -389.33426 0.0025112386 0.0027415374 0.0024852746 0.0023069037 -389.33426 0 69600 -389.33426 -389.33426 2.6016485e-07 -6.9217501e-06 -4.3554797e-06 1.2057724e-05 -389.33426 0 69603 -389.33426 -389.33426 3.5727161e-07 -9.0304524e-06 9.7456063e-06 3.5666095e-07 -389.33426 0 Loop time of 0.329921 on 1 procs for 530 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334253033 -389.33425661 -389.33425661 Force two-norm initial, final = 0.0251893 1.58496e-08 Force max component initial, final = 0.0168781 1.157e-08 Final line search alpha, max atom move = 1 1.157e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28233 | 0.28233 | 0.28233 | 0.0 | 85.57 Neigh | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.18 Comm | 0.010847 | 0.010847 | 0.010847 | 0.0 | 3.29 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.16 Other | | 0.03552 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69603 -389.33161 -389.33161 -10.408013 -11.574631 -6.3822597 -13.267147 -389.33161 0 69700 -389.33162 -389.33162 0.23589987 0.32970256 -0.017306437 0.39530348 -389.33162 0 69800 -389.33162 -389.33162 0.015077868 -0.063005971 0.053672912 0.054566662 -389.33162 0 69900 -389.33162 -389.33162 0.0031805407 0.0083765542 0.02168817 -0.020523102 -389.33162 0 70000 -389.33162 -389.33162 5.9648203e-05 0.00011877495 3.3328529e-05 2.6841129e-05 -389.33162 0 70100 -389.33162 -389.33162 -3.6214719e-09 9.0381285e-09 1.8981906e-08 -3.8884451e-08 -389.33162 0 70170 -389.33162 -389.33162 -7.2246331e-10 -7.1614225e-09 -1.5505336e-08 2.0499369e-08 -389.33162 0 Loop time of 0.357853 on 1 procs for 567 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331611812 -389.331615165 -389.331615165 Force two-norm initial, final = 0.0226476 3.19803e-11 Force max component initial, final = 0.0157509 2.4337e-11 Final line search alpha, max atom move = 1 2.4337e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30564 | 0.30564 | 0.30564 | 0.0 | 85.41 Neigh | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.24 Comm | 0.011646 | 0.011646 | 0.011646 | 0.0 | 3.25 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.14 Other | | 0.03912 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70170 -389.32913 -389.32913 -9.3889472 -9.0028195 -6.7267113 -12.437311 -389.32913 0 70200 -389.32914 -389.32914 -2.1294973 -1.072731 -3.2218091 -2.0939519 -389.32914 0 70300 -389.32914 -389.32914 0.0097400132 0.0063065602 0.014682944 0.0082305358 -389.32914 0 70400 -389.32914 -389.32914 -1.6847617e-05 5.2584318e-05 -0.00010972872 6.6015501e-06 -389.32914 0 70500 -389.32914 -389.32914 -1.7861637e-05 -2.051952e-05 -1.3089865e-05 -1.9975527e-05 -389.32914 0 70600 -389.32914 -389.32914 -2.0081157e-07 -2.4730764e-07 -1.2382446e-07 -2.3130262e-07 -389.32914 0 70700 -389.32914 -389.32914 4.8227818e-09 5.1186867e-09 3.5736065e-09 5.7760523e-09 -389.32914 0 70728 -389.32914 -389.32914 7.1648276e-09 1.0684879e-08 5.1032517e-09 5.7063518e-09 -389.32914 0 Loop time of 0.352523 on 1 procs for 558 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329132909 -389.329136073 -389.329136073 Force two-norm initial, final = 0.020352 1.58134e-11 Force max component initial, final = 0.0147655 1.26848e-11 Final line search alpha, max atom move = 1 1.26848e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30062 | 0.30062 | 0.30062 | 0.0 | 85.28 Neigh | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.41 Comm | 0.011619 | 0.011619 | 0.011619 | 0.0 | 3.30 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.04 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.14 Other | | 0.03821 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70728 -389.32683 -389.32683 -8.350659 -6.3005657 -7.0574907 -11.693921 -389.32683 0 70800 -389.32684 -389.32684 -0.37600259 -0.52753053 0.49028879 -1.090766 -389.32684 0 70900 -389.32684 -389.32684 0.011318858 -0.061485103 -0.15632843 0.2517701 -389.32684 0 71000 -389.32684 -389.32684 -0.0030626826 0.065437622 -0.042708848 -0.031916822 -389.32684 0 71100 -389.32684 -389.32684 0.00076938638 0.0048460504 -0.0077316739 0.0051937827 -389.32684 0 71107 -389.32684 -389.32684 -0.0073126792 -0.013315801 -0.0099508829 0.0013286463 -389.32684 0 Loop time of 0.252811 on 1 procs for 379 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326832619 -389.326835623 -389.326835623 Force two-norm initial, final = 0.0183469 2.09233e-05 Force max component initial, final = 0.0138827 1.58079e-05 Final line search alpha, max atom move = 1 1.58079e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21476 | 0.21476 | 0.21476 | 0.0 | 84.95 Neigh | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.60 Comm | 0.0083501 | 0.0083501 | 0.0083501 | 0.0 | 3.30 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.15 Other | | 0.02771 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71107 -389.32473 -389.32473 -6.9323072 -3.0678771 -6.9862077 -10.742837 -389.32473 0 71200 -389.32473 -389.32473 -0.0058087189 -0.018785859 0.015875509 -0.014515806 -389.32473 0 71300 -389.32473 -389.32473 -0.00076510648 -0.00059098589 -0.0014395799 -0.00026475364 -389.32473 0 71400 -389.32473 -389.32473 -0.00023024891 -0.0003906667 -0.00018863789 -0.00011144215 -389.32473 0 71500 -389.32473 -389.32473 3.653931e-07 3.7532794e-07 3.7916205e-07 3.4168932e-07 -389.32473 0 71600 -389.32473 -389.32473 5.8990096e-08 -1.7882066e-08 1.3677337e-07 5.8078985e-08 -389.32473 0 71602 -389.32473 -389.32473 2.9937546e-08 2.4803143e-08 5.6937813e-08 8.0716816e-09 -389.32473 0 Loop time of 0.321702 on 1 procs for 495 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324725228 -389.32472808 -389.32472808 Force two-norm initial, final = 0.0161911 8.15944e-11 Force max component initial, final = 0.0127534 6.75931e-11 Final line search alpha, max atom move = 1 6.75931e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27382 | 0.27382 | 0.27382 | 0.0 | 85.12 Neigh | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.37 Comm | 0.010721 | 0.010721 | 0.010721 | 0.0 | 3.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.14 Other | | 0.03542 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71602 -389.32282 -389.32282 -5.5544185 -0.23329549 -6.5964337 -9.8335263 -389.32282 0 71700 -389.32282 -389.32282 0.19495334 0.24394901 0.19863512 0.14227589 -389.32282 0 71780 -389.32282 -389.32282 0.0038602263 0.0038707646 0.0010247166 0.0066851977 -389.32282 0 Loop time of 0.116573 on 1 procs for 178 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322821613 -389.322824334 -389.322824334 Force two-norm initial, final = 0.0146576 3.00296e-05 Force max component initial, final = 0.0116737 7.93628e-06 Final line search alpha, max atom move = 1 7.93628e-06 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098067 | 0.098067 | 0.098067 | 0.0 | 84.13 Neigh | 0.0018418 | 0.0018418 | 0.0018418 | 0.0 | 1.58 Comm | 0.0039897 | 0.0039897 | 0.0039897 | 0.0 | 3.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.13 Other | | 0.01249 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71780 -389.32112 -389.32112 -5.5397905 -0.25307922 -6.5716974 -9.794595 -389.32112 0 71800 -389.32112 -389.32112 -0.001439934 0.12157055 -0.028633508 -0.097256847 -389.32112 0 71900 -389.32112 -389.32112 0.0060265901 -0.052314243 0.031168651 0.039225362 -389.32112 0 72000 -389.32112 -389.32112 0.007568165 0.011193673 -0.0026644617 0.014175284 -389.32112 0 72017 -389.32112 -389.32112 -0.0067417665 0.0004131464 -0.011613521 -0.0090249253 -389.32112 0 Loop time of 0.160171 on 1 procs for 237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321122277 -389.321124958 -389.321124958 Force two-norm initial, final = 0.0145778 1.84581e-05 Force max component initial, final = 0.0116274 1.37866e-05 Final line search alpha, max atom move = 1 1.37866e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13555 | 0.13555 | 0.13555 | 0.0 | 84.63 Neigh | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.80 Comm | 0.0053101 | 0.0053101 | 0.0053101 | 0.0 | 3.32 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.04 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.14 Other | | 0.01776 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72017 -389.31962 -389.31962 -5.5110495 -0.24166518 -6.6261905 -9.665293 -389.31962 0 72100 -389.31962 -389.31962 0.013306474 0.040740518 0.076648976 -0.077470072 -389.31962 0 72200 -389.31962 -389.31962 -0.00032977234 4.9933898e-06 0.00092913131 -0.0019234417 -389.31962 0 72300 -389.31962 -389.31962 1.023905e-05 -0.00018186038 -9.7072284e-06 0.00022228476 -389.31962 0 72400 -389.31962 -389.31962 1.5052127e-07 1.2174896e-06 -2.1413975e-06 1.3754717e-06 -389.31962 0 72500 -389.31962 -389.31962 -1.351415e-09 -3.3872083e-09 3.6085198e-09 -4.2755566e-09 -389.31962 0 72566 -389.31962 -389.31962 -4.2634783e-11 9.2594788e-10 -3.2892404e-10 -7.2492819e-10 -389.31962 0 Loop time of 0.34373 on 1 procs for 549 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319621694 -389.319624253 -389.319624253 Force two-norm initial, final = 0.0144633 1.7145e-12 Force max component initial, final = 0.0114738 1.09919e-12 Final line search alpha, max atom move = 1 1.09919e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29253 | 0.29253 | 0.29253 | 0.0 | 85.10 Neigh | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.50 Comm | 0.011904 | 0.011904 | 0.011904 | 0.0 | 3.46 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.15 Other | | 0.03697 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72566 -389.31831 -389.31831 -4.901588 0.80047029 -6.6916171 -8.8136171 -389.31831 0 72600 -389.31831 -389.31831 -0.55946527 -1.2900425 -0.42075978 0.032406516 -389.31831 0 72700 -389.31831 -389.31831 -0.4844023 -0.3231199 -0.68246685 -0.44762017 -389.31831 0 72800 -389.31831 -389.31831 -0.074895511 -0.07257995 -0.04647014 -0.10563644 -389.31831 0 72900 -389.31831 -389.31831 -0.10630901 -0.14971744 -0.1289911 -0.040218482 -389.31831 0 73000 -389.31831 -389.31831 0.0005511823 0.00096468196 0.00061756801 7.1296947e-05 -389.31831 0 73100 -389.31831 -389.31831 3.7819314e-05 -0.00016187269 5.4204483e-05 0.00022112615 -389.31831 0 73200 -389.31831 -389.31831 -3.9519775e-07 -4.2310656e-07 -3.1963941e-07 -4.4284728e-07 -389.31831 0 73300 -389.31831 -389.31831 -2.7876783e-08 -3.3418078e-08 -1.7284262e-08 -3.2928009e-08 -389.31831 0 73302 -389.31831 -389.31831 -2.1469794e-09 -4.0924613e-10 -7.807719e-09 1.7760269e-09 -389.31831 0 Loop time of 0.48112 on 1 procs for 736 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 = -389.318308381 -389.318310823 -389.318310823 Force two-norm initial, final = 0.013738 1.31688e-11 Force max component initial, final = 0.0104626 9.26848e-12 Final line search alpha, max atom move = 1 9.26848e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41139 | 0.41139 | 0.41139 | 0.0 | 85.51 Neigh | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.13 Comm | 0.015042 | 0.015042 | 0.015042 | 0.0 | 3.13 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.14 Other | | 0.05328 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73302 -389.31717 -389.31717 -4.2453696 1.9773431 -6.8172509 -7.896201 -389.31717 0 73400 -389.31717 -389.31717 0.045139518 0.015414551 0.18834702 -0.068343017 -389.31717 0 73500 -389.31717 -389.31717 0.013338489 0.027671982 -0.06547218 0.077815665 -389.31717 0 73600 -389.31717 -389.31717 0.027807308 0.045286896 0.02940084 0.0087341866 -389.31717 0 73700 -389.31717 -389.31717 -2.8348486e-05 -0.00039673615 -0.00019721884 0.00050890953 -389.31717 0 73800 -389.31717 -389.31717 -2.0610643e-07 -1.631327e-07 -3.7265475e-07 -8.253183e-08 -389.31717 0 73900 -389.31717 -389.31717 8.6035975e-09 5.5225678e-08 -4.3533333e-08 1.4118447e-08 -389.31717 0 74000 -389.31717 -389.31717 -1.7816507e-09 -1.2681593e-09 -2.428162e-09 -1.6486308e-09 -389.31717 0 74100 -389.31717 -389.31717 -3.2663378e-10 4.6386721e-10 -6.1968986e-10 -8.2407868e-10 -389.31717 0 74121 -389.31717 -389.31717 6.4188566e-10 6.8700209e-10 5.3779639e-10 7.0085851e-10 -389.31717 0 Loop time of 0.544153 on 1 procs for 819 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317165788 -389.317168124 -389.317168124 Force two-norm initial, final = 0.0131866 1.49663e-12 Force max component initial, final = 0.00937348 8.31984e-13 Final line search alpha, max atom move = 1 8.31984e-13 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4649 | 0.4649 | 0.4649 | 0.0 | 85.44 Neigh | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.11 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 3.27 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.15 Other | | 0.05992 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74121 -389.31618 -389.31618 -3.6699294 3.0724641 -6.9977068 -7.0845454 -389.31618 0 74200 -389.31618 -389.31618 0.088146255 0.11451287 0.054298773 0.095627125 -389.31618 0 74300 -389.31618 -389.31618 0.0012907494 0.0006127598 0.002363115 0.00089637343 -389.31618 0 74400 -389.31618 -389.31618 -9.3188602e-06 9.3401013e-05 -0.0001393817 1.8024104e-05 -389.31618 0 74500 -389.31618 -389.31618 -3.6851384e-07 3.0486681e-07 -1.24535e-06 -1.6505837e-07 -389.31618 0 74600 -389.31618 -389.31618 -3.5677445e-09 -1.6732248e-09 1.2416923e-09 -1.0271701e-08 -389.31618 0 74700 -389.31618 -389.31618 -1.8142301e-09 -1.3694904e-09 -1.4801614e-09 -2.5930385e-09 -389.31618 0 74723 -389.31618 -389.31618 4.6224258e-09 9.3297711e-09 6.3504347e-09 -1.8129285e-09 -389.31618 0 Loop time of 0.374376 on 1 procs for 602 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316177601 -389.316179853 -389.316179853 Force two-norm initial, final = 0.0129541 1.4731e-11 Force max component initial, final = 0.0084099 1.1075e-11 Final line search alpha, max atom move = 1 1.1075e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31957 | 0.31957 | 0.31957 | 0.0 | 85.36 Neigh | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.21 Comm | 0.012412 | 0.012412 | 0.012412 | 0.0 | 3.32 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.15 Other | | 0.04091 | | | 10.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74723 -389.31533 -389.31533 -3.1744074 4.0725902 -7.2288422 -6.3669701 -389.31533 0 74800 -389.31533 -389.31533 0.35421491 0.43367366 0.12784563 0.50112545 -389.31533 0 74900 -389.31533 -389.31533 0.0088409679 0.0072132514 0.011432223 0.0078774294 -389.31533 0 75000 -389.31533 -389.31533 9.1235359e-06 2.0330804e-05 -5.4727804e-05 6.1767608e-05 -389.31533 0 75100 -389.31533 -389.31533 1.4005027e-07 -4.3851072e-07 4.8774121e-07 3.7092033e-07 -389.31533 0 75200 -389.31533 -389.31533 5.8829463e-08 4.8885863e-08 7.6244494e-08 5.1358032e-08 -389.31533 0 75300 -389.31533 -389.31533 3.8648519e-09 2.6894374e-09 3.6580786e-10 8.5393104e-09 -389.31533 0 75317 -389.31533 -389.31533 -1.8347065e-09 -3.7236674e-09 -4.1378258e-09 2.3573739e-09 -389.31533 0 Loop time of 0.377086 on 1 procs for 594 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315327713 -389.315329894 -389.315329894 Force two-norm initial, final = 0.0129861 8.46914e-12 Force max component initial, final = 0.00858113 4.91188e-12 Final line search alpha, max atom move = 1 4.91188e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32133 | 0.32133 | 0.32133 | 0.0 | 85.21 Neigh | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.36 Comm | 0.012459 | 0.012459 | 0.012459 | 0.0 | 3.30 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.15 Other | | 0.04128 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75317 -389.3146 -389.3146 -2.7464201 4.9979521 -7.5091088 -5.7281036 -389.3146 0 75400 -389.3146 -389.3146 0.4882579 0.92652304 0.18080936 0.3574413 -389.3146 0 75500 -389.3146 -389.3146 0.044988867 0.06992909 0.045598685 0.019438826 -389.3146 0 75600 -389.3146 -389.3146 0.023222395 0.036039667 0.085279463 -0.051651946 -389.3146 0 75700 -389.3146 -389.3146 0.0030446777 0.0074019468 -0.0036845834 0.0054166697 -389.3146 0 75800 -389.3146 -389.3146 1.15742e-06 -7.9495992e-06 -1.4322158e-05 2.5744017e-05 -389.3146 0 75900 -389.3146 -389.3146 1.2838734e-09 -4.3450415e-08 5.9540535e-09 4.1347982e-08 -389.3146 0 75966 -389.3146 -389.3146 9.5035256e-09 1.3313552e-08 1.6043035e-09 1.3592722e-08 -389.3146 0 Loop time of 0.526426 on 1 procs for 649 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314600251 -389.314602373 -389.314602373 Force two-norm initial, final = 0.0132331 2.34727e-11 Force max component initial, final = 0.00891376 1.61354e-11 Final line search alpha, max atom move = 1 1.61354e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46551 | 0.46551 | 0.46551 | 0.0 | 88.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01389 | 0.01389 | 0.01389 | 0.0 | 2.64 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.12 Other | | 0.04627 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75966 -389.31398 -389.31398 -2.3648238 5.8541627 -7.8001994 -5.1484347 -389.31398 0 76000 -389.31398 -389.31398 -0.03125783 0.09285449 -0.066117001 -0.12051098 -389.31398 0 76100 -389.31398 -389.31398 0.013606316 0.020543667 0.003795605 0.016479674 -389.31398 0 76200 -389.31398 -389.31398 -0.0014535384 -0.0014291672 -0.0016661088 -0.0012653391 -389.31398 0 76241 -389.31398 -389.31398 -0.001363835 -0.0010764534 -0.0021946489 -0.00082040274 -389.31398 0 Loop time of 0.174311 on 1 procs for 275 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313979291 -389.313981363 -389.313981363 Force two-norm initial, final = 0.0136132 3.06875e-06 Force max component initial, final = 0.00925925 2.60517e-06 Final line search alpha, max atom move = 1 2.60517e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14901 | 0.14901 | 0.14901 | 0.0 | 85.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058517 | 0.0058517 | 0.0058517 | 0.0 | 3.36 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.04 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.17 Other | | 0.01908 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76241 -389.31345 -389.31345 -1.9912823 6.677917 -8.0717017 -4.5800622 -389.31345 0 76300 -389.31345 -389.31345 0.0097524158 0.086284107 -0.067583954 0.010557094 -389.31345 0 76400 -389.31345 -389.31345 -0.0015945583 -0.0013727683 0.00098143866 -0.0043923453 -389.31345 0 76500 -389.31345 -389.31345 -1.2302922e-05 -3.5933865e-06 -1.6183375e-05 -1.7132006e-05 -389.31345 0 76600 -389.31345 -389.31345 9.5611946e-10 1.1742381e-07 -4.1681882e-08 -7.2873568e-08 -389.31345 0 76680 -389.31345 -389.31345 5.139909e-09 -7.8729271e-09 2.1650829e-09 2.1127571e-08 -389.31345 0 Loop time of 0.380077 on 1 procs for 439 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313449556 -389.313451587 -389.313451587 Force two-norm initial, final = 0.0140676 3.21169e-11 Force max component initial, final = 0.00958148 2.50795e-11 Final line search alpha, max atom move = 1 2.50795e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32377 | 0.32377 | 0.32377 | 0.0 | 85.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013214 | 0.013214 | 0.013214 | 0.0 | 3.48 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.10 Other | | 0.04262 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76680 -389.313 -389.313 -0.71636019 8.2557648 -7.157725 -3.2471204 -389.313 0 76700 -389.313 -389.313 -0.97588588 -0.62550561 -0.97392493 -1.3282271 -389.313 0 76800 -389.313 -389.313 -0.021198151 -0.048775607 0.087831085 -0.10264993 -389.313 0 76900 -389.313 -389.313 -0.00010832823 -5.9123452e-05 0.00012182928 -0.00038769052 -389.313 0 77000 -389.313 -389.313 -1.8831274e-05 -3.2016316e-05 -1.2878945e-05 -1.159856e-05 -389.313 0 77100 -389.313 -389.313 5.6039527e-08 7.9142933e-08 4.2516302e-08 4.6459347e-08 -389.313 0 77200 -389.313 -389.313 -1.443261e-08 -1.7615497e-08 -1.3809325e-08 -1.1873007e-08 -389.313 0 77275 -389.313 -389.313 9.4433974e-10 1.2861792e-09 1.5900971e-09 -4.3257133e-11 -389.313 0 Loop time of 0.717432 on 1 procs for 595 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312999067 -389.313001063 -389.313001063 Force two-norm initial, final = 0.0140364 4.25817e-12 Force max component initial, final = 0.00979993 1.88752e-12 Final line search alpha, max atom move = 1 1.88752e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60259 | 0.60259 | 0.60259 | 0.0 | 83.99 Neigh | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.09 Comm | 0.013234 | 0.013234 | 0.013234 | 0.0 | 1.84 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.08 Other | | 0.1003 | | | 13.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 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 : 77275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77275 -389.31262 -389.31262 0.61896305 9.8880655 -6.1270467 -1.9041297 -389.31262 0 77300 -389.31262 -389.31262 -0.087013054 -0.15656368 -0.046304496 -0.058170983 -389.31262 0 77400 -389.31262 -389.31262 0.00033564435 0.0027605629 0.00011819091 -0.0018718208 -389.31262 0 77500 -389.31262 -389.31262 -0.00031642315 -0.00038216477 0.00025831598 -0.00082542066 -389.31262 0 77559 -389.31262 -389.31262 -6.351227e-06 -7.3351191e-06 -8.4589203e-06 -3.2596418e-06 -389.31262 0 Loop time of 0.183653 on 1 procs for 284 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312620898 -389.312622885 -389.312622885 Force two-norm initial, final = 0.0144946 1.83516e-08 Force max component initial, final = 0.0117375 1.00411e-08 Final line search alpha, max atom move = 1 1.00411e-08 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15609 | 0.15609 | 0.15609 | 0.0 | 84.99 Neigh | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.34 Comm | 0.0060978 | 0.0060978 | 0.0060978 | 0.0 | 3.32 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.03 Modify | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.14 Other | | 0.02052 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 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 : 77559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77559 -389.31231 -389.31231 1.8315931 11.293474 -5.0085987 -0.7900961 -389.31231 0 77600 -389.31231 -389.31231 -0.15077264 -0.64340087 -0.099520505 0.29060346 -389.31231 0 77700 -389.31231 -389.31231 -0.20271176 -0.31037018 -0.15299641 -0.14476869 -389.31231 0 77800 -389.31231 -389.31231 -0.029519949 -0.021171946 0.014635558 -0.082023458 -389.31231 0 77833 -389.31231 -389.31231 0.030339411 0.046213962 7.7216668e-05 0.044727056 -389.31231 0 Loop time of 0.196316 on 1 procs for 274 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312307847 -389.312309835 -389.312309835 Force two-norm initial, final = 0.0151842 8.78352e-05 Force max component initial, final = 0.0134058 5.48567e-05 Final line search alpha, max atom move = 1 5.48567e-05 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16627 | 0.16627 | 0.16627 | 0.0 | 84.69 Neigh | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.31 Comm | 0.006592 | 0.006592 | 0.006592 | 0.0 | 3.36 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.05 Modify | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.14 Other | | 0.02248 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14645 ave 14645 max 14645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14645 Ave neighs/atom = 126.25 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 : 77833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77833 -389.31205 -389.31205 2.6674158 12.159406 -3.9341815 -0.22297693 -389.31205 0 77900 -389.31205 -389.31205 -0.067139861 -0.18128524 0.0642899 -0.084424246 -389.31205 0 78000 -389.31205 -389.31205 -0.021013231 -0.01870087 -0.023445069 -0.020893755 -389.31205 0 78100 -389.31205 -389.31205 -0.0031033162 -0.0026728037 -0.0067103202 7.3175434e-05 -389.31205 0 78200 -389.31205 -389.31205 -6.9386794e-05 -5.2426287e-05 -0.00010329336 -5.244074e-05 -389.31205 0 78300 -389.31205 -389.31205 -1.8643881e-08 -4.7191434e-07 1.2578149e-07 2.9020121e-07 -389.31205 0 78302 -389.31205 -389.31205 -3.8590054e-08 -2.848016e-08 -3.6021488e-08 -5.1268512e-08 -389.31205 0 Loop time of 0.373796 on 1 procs for 469 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312048853 -389.312050842 -389.312050842 Force two-norm initial, final = 0.0156438 1.28112e-10 Force max component initial, final = 0.0144337 6.08581e-11 Final line search alpha, max atom move = 1 6.08581e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32431 | 0.32431 | 0.32431 | 0.0 | 86.76 Neigh | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.39 Comm | 0.01127 | 0.01127 | 0.01127 | 0.0 | 3.02 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.13 Other | | 0.03617 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78302 -389.31183 -389.31183 3.4260314 12.899225 -2.8542786 0.23314808 -389.31183 0 78400 -389.31183 -389.31183 -0.00080138453 -0.0010615165 -0.0066286893 0.0052860522 -389.31183 0 78500 -389.31183 -389.31183 0.0058128928 0.0065493116 0.0002980057 0.010591361 -389.31183 0 78600 -389.31183 -389.31183 -0.00091569563 -0.00066260027 1.9336e-05 -0.0021038226 -389.31183 0 78700 -389.31183 -389.31183 3.7144169e-07 5.1564609e-05 -7.1259274e-05 2.080899e-05 -389.31183 0 78800 -389.31183 -389.31183 5.0510051e-08 4.9373571e-08 4.9195378e-08 5.2961203e-08 -389.31183 0 78900 -389.31183 -389.31183 9.3758013e-10 1.8135741e-09 6.8189382e-10 3.1727248e-10 -389.31183 0 78931 -389.31183 -389.31183 1.2714505e-09 9.0393954e-10 1.3410719e-09 1.5693402e-09 -389.31183 0 Loop time of 0.449971 on 1 procs for 629 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311831314 -389.311833251 -389.311833251 Force two-norm initial, final = 0.0161291 2.86968e-12 Force max component initial, final = 0.0153119 1.86288e-12 Final line search alpha, max atom move = 1 1.86288e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38173 | 0.38173 | 0.38173 | 0.0 | 84.83 Neigh | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.21 Comm | 0.015136 | 0.015136 | 0.015136 | 0.0 | 3.36 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.16 Other | | 0.05134 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 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 : 78931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78931 -389.31164 -389.31164 4.187852 13.600679 -1.7746446 0.73752148 -389.31164 0 79000 -389.31164 -389.31164 -0.017493009 0.0028586574 0.047045426 -0.10238311 -389.31164 0 79092 -389.31164 -389.31164 -7.7081104e-05 -0.00012418569 -2.489852e-06 -0.00010456777 -389.31164 0 Loop time of 0.107701 on 1 procs for 161 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311642769 -389.311644685 -389.311644685 Force two-norm initial, final = 0.0167264 3.44987e-07 Force max component initial, final = 0.0161446 1.47411e-07 Final line search alpha, max atom move = 1 1.47411e-07 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091462 | 0.091462 | 0.091462 | 0.0 | 84.92 Neigh | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.56 Comm | 0.0035946 | 0.0035946 | 0.0035946 | 0.0 | 3.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.15 Other | | 0.01186 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 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 : 79092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79092 -389.31147 -389.31147 5.0035861 14.408611 -0.67357944 1.2757272 -389.31147 0 79100 -389.31147 -389.31147 6.9313514 5.4572973 9.2869524 6.0498046 -389.31147 0 79200 -389.31147 -389.31147 0.0090624438 0.0082778186 0.018439443 0.00047007012 -389.31147 0 79217 -389.31147 -389.31147 -0.015193296 -0.012583067 0.0075149169 -0.040511739 -389.31147 0 Loop time of 0.0973132 on 1 procs for 125 steps with 116 atoms 102.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311470676 -389.311472581 -389.311472581 Force two-norm initial, final = 0.0175846 5.77145e-05 Force max component initial, final = 0.0171037 4.80898e-05 Final line search alpha, max atom move = 1 4.80898e-05 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081699 | 0.081699 | 0.081699 | 0.0 | 83.95 Neigh | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.95 Comm | 0.0032947 | 0.0032947 | 0.0032947 | 0.0 | 3.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.03 Modify | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.14 Other | | 0.01122 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14637 ave 14637 max 14637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14637 Ave neighs/atom = 126.181 Neighbor list builds = 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 : 79217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79217 -389.31131 -389.31131 3.0563578 8.8555877 -0.055204853 0.36869065 -389.31131 0 79300 -389.31131 -389.31131 -0.011390007 0.006378183 0.12816708 -0.16871528 -389.31131 0 79400 -389.31131 -389.31131 -0.00043654234 -0.00053891663 -0.00035978296 -0.00041092743 -389.31131 0 79500 -389.31131 -389.31131 -8.7560395e-05 2.7449899e-06 -0.00017538765 -9.0038523e-05 -389.31131 0 79600 -389.31131 -389.31131 -2.0404826e-07 4.957364e-07 2.5628627e-07 -1.3641674e-06 -389.31131 0 79688 -389.31131 -389.31131 -6.502028e-09 -5.4086838e-09 -7.884632e-09 -6.2127681e-09 -389.31131 0 Loop time of 0.334154 on 1 procs for 471 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311310143 -389.311311881 -389.311311881 Force two-norm initial, final = 0.0111084 1.9501e-11 Force max component initial, final = 0.010512 9.35952e-12 Final line search alpha, max atom move = 1 9.35952e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28273 | 0.28273 | 0.28273 | 0.0 | 84.61 Neigh | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.55 Comm | 0.011228 | 0.011228 | 0.011228 | 0.0 | 3.36 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.03 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.14 Other | | 0.03777 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79688 -389.31118 -389.31118 -5.458114 -11.880991 -0.64388382 -3.849467 -389.31118 0 79700 -389.31118 -389.31118 2.034883 4.3579096 1.5545139 0.19222539 -389.31118 0 79800 -389.31118 -389.31118 -0.0040592048 -0.051086391 0.059145285 -0.020236508 -389.31118 0 79900 -389.31118 -389.31118 0.040066938 0.038246817 0.048704876 0.033249123 -389.31118 0 80000 -389.31118 -389.31118 -0.016726441 0.001371373 -0.029340441 -0.022210256 -389.31118 0 80100 -389.31118 -389.31118 -1.8459197e-05 0.0001417247 -0.00042300242 0.00022590013 -389.31118 0 80200 -389.31118 -389.31118 -1.9531567e-07 -1.5384349e-07 -1.2224466e-07 -3.0985886e-07 -389.31118 0 80300 -389.31118 -389.31118 2.1130632e-09 2.2521866e-09 1.5001601e-09 2.5868429e-09 -389.31118 0 80369 -389.31118 -389.31118 6.82469e-09 8.1517475e-09 4.5820135e-09 7.7403089e-09 -389.31118 0 Loop time of 0.488414 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311181279 -389.311183133 -389.311183133 Force two-norm initial, final = 0.0152958 1.57084e-11 Force max component initial, final = 0.0141034 9.67662e-12 Final line search alpha, max atom move = 1 9.67662e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41538 | 0.41538 | 0.41538 | 0.0 | 85.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016422 | 0.016422 | 0.016422 | 0.0 | 3.36 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.14 Other | | 0.05578 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80369 -389.31106 -389.31106 -6.1576294 -14.582002 0.19120723 -4.0820934 -389.31106 0 80400 -389.31106 -389.31106 0.066218598 -0.15508771 0.43755733 -0.083813824 -389.31106 0 80500 -389.31106 -389.31106 -0.15186656 -0.11667595 -0.18521687 -0.15370687 -389.31106 0 80600 -389.31106 -389.31106 -0.043600262 -0.025730324 -0.05346265 -0.051607811 -389.31106 0 80700 -389.31106 -389.31106 -0.026204786 -0.03221546 -0.024790538 -0.021608359 -389.31106 0 80800 -389.31106 -389.31106 3.2608123e-07 -9.7459761e-06 1.5394168e-05 -4.6699485e-06 -389.31106 0 80900 -389.31106 -389.31106 -2.6985504e-08 -2.230266e-08 -3.8207995e-08 -2.0445856e-08 -389.31106 0 81000 -389.31106 -389.31106 -1.0656158e-08 -1.0286915e-08 4.9639245e-09 -2.6645483e-08 -389.31106 0 81013 -389.31106 -389.31106 3.2537476e-09 7.5359423e-09 -2.8571548e-09 5.0824553e-09 -389.31106 0 Loop time of 0.472693 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311062124 -389.311064083 -389.311064083 Force two-norm initial, final = 0.0183738 1.39655e-11 Force max component initial, final = 0.0173095 8.94557e-12 Final line search alpha, max atom move = 1 8.94557e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40207 | 0.40207 | 0.40207 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015524 | 0.015524 | 0.015524 | 0.0 | 3.28 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.03 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.15 Other | | 0.05425 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81013 -389.31096 -389.31096 -5.3364174 -13.752737 1.2896093 -3.5461241 -389.31096 0 81100 -389.31096 -389.31096 0.49161791 0.25306291 0.61233987 0.60945094 -389.31096 0 81200 -389.31096 -389.31096 0.11222015 0.13894617 -0.031971896 0.22968617 -389.31096 0 81300 -389.31096 -389.31096 0.045326873 0.079824426 0.037868196 0.018287998 -389.31096 0 81400 -389.31096 -389.31096 0.0038814616 0.0034145803 0.0043579013 0.003871903 -389.31096 0 81500 -389.31096 -389.31096 -0.00029311326 -0.0002981833 -0.00030235444 -0.00027880204 -389.31096 0 81521 -389.31096 -389.31096 2.9110955e-06 1.3685979e-06 5.6134549e-06 1.7512338e-06 -389.31096 0 Loop time of 0.369975 on 1 procs for 508 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310961524 -389.310963463 -389.310963463 Force two-norm initial, final = 0.0173539 1.85253e-08 Force max component initial, final = 0.016325 6.66323e-09 Final line search alpha, max atom move = 1 6.66323e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31431 | 0.31431 | 0.31431 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 3.31 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.14 Other | | 0.04279 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81521 -389.31089 -389.31089 -4.579054 -13.053069 2.3672582 -3.0513513 -389.31089 0 81600 -389.31089 -389.31089 0.0017796517 0.20429033 -0.056852712 -0.14209866 -389.31089 0 81700 -389.31089 -389.31089 -0.0050129985 -0.00094953162 0.0032525347 -0.017341999 -389.31089 0 81800 -389.31089 -389.31089 -0.0013699017 -0.0010531297 -0.0017629691 -0.0012936061 -389.31089 0 81900 -389.31089 -389.31089 -0.00022004025 -0.00028049278 -0.00036655248 -1.3075477e-05 -389.31089 0 81942 -389.31089 -389.31089 -1.6637923e-07 -5.2962562e-07 3.9242108e-07 -3.6193316e-07 -389.31089 0 Loop time of 0.30558 on 1 procs for 421 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310891681 -389.310893611 -389.310893611 Force two-norm initial, final = 0.0166099 8.20323e-09 Force max component initial, final = 0.0154943 1.78688e-09 Final line search alpha, max atom move = 1 1.78688e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25948 | 0.25948 | 0.25948 | 0.0 | 84.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010233 | 0.010233 | 0.010233 | 0.0 | 3.35 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.15 Other | | 0.03534 | | | 11.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81942 -389.31086 -389.31086 -3.7866942 -12.26295 3.4460808 -2.5432135 -389.31086 0 82000 -389.31087 -389.31087 0.00056065769 -0.015759308 0.039837065 -0.022395785 -389.31087 0 82100 -389.31087 -389.31087 -9.767765e-05 0.0015418512 -0.0017958002 -3.9083933e-05 -389.31087 0 82200 -389.31087 -389.31087 3.1103484e-07 -4.4124441e-06 2.2557302e-06 3.0898185e-06 -389.31087 0 82300 -389.31087 -389.31087 -4.4526676e-07 -9.4743686e-07 3.2371371e-07 -7.1207713e-07 -389.31087 0 82400 -389.31087 -389.31087 -4.6263713e-10 -9.6612647e-10 1.0232551e-09 -1.44504e-09 -389.31087 0 82444 -389.31087 -389.31087 -3.0071562e-09 -1.3266543e-09 -1.4429531e-10 -7.5505191e-09 -389.31087 0 Loop time of 0.51485 on 1 procs for 502 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310864853 -389.310866777 -389.310866777 Force two-norm initial, final = 0.0158978 9.48571e-12 Force max component initial, final = 0.0145563 8.96254e-12 Final line search alpha, max atom move = 1 8.96254e-12 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40974 | 0.40974 | 0.40974 | 0.0 | 79.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022911 | 0.022911 | 0.022911 | 0.0 | 4.45 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.09 Other | | 0.08163 | | | 15.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82444 -389.31089 -389.31089 -2.9641842 -11.406777 4.5145179 -2.0002937 -389.31089 0 82500 -389.3109 -389.3109 -0.0034115818 -0.020956618 0.0048350646 0.0058868081 -389.3109 0 82600 -389.3109 -389.3109 -0.00023411641 -0.00021195435 -0.00050316067 1.2765795e-05 -389.3109 0 82700 -389.3109 -389.3109 -2.0200359e-05 -2.6260121e-05 -3.7765078e-05 3.4241206e-06 -389.3109 0 82800 -389.3109 -389.3109 -5.1857435e-07 -3.8231204e-07 -4.8271166e-07 -6.9069936e-07 -389.3109 0 82879 -389.3109 -389.3109 4.3349025e-07 3.1571684e-07 4.5421647e-07 5.3053744e-07 -389.3109 0 Loop time of 0.621161 on 1 procs for 435 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310893501 -389.31089542 -389.31089542 Force two-norm initial, final = 0.0152604 9.11768e-10 Force max component initial, final = 0.0135399 6.2975e-10 Final line search alpha, max atom move = 1 6.2975e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50591 | 0.50591 | 0.50591 | 0.0 | 81.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038859 | 0.038859 | 0.038859 | 0.0 | 6.26 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.08 Other | | 0.07582 | | | 12.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82879 -389.31099 -389.31099 -1.7046711 -9.9064797 5.6254088 -0.8329423 -389.31099 0 82900 -389.31099 -389.31099 -0.12038804 -0.012653376 -0.29109215 -0.057418593 -389.31099 0 83000 -389.31099 -389.31099 -0.048259351 -0.080098023 -0.0024083454 -0.062271685 -389.31099 0 83100 -389.31099 -389.31099 -0.00017420865 0.0008393029 -0.0013227546 -3.9174262e-05 -389.31099 0 83174 -389.31099 -389.31099 -4.3536808e-06 -2.1860662e-06 -2.7886386e-05 1.701141e-05 -389.31099 0 Loop time of 0.362229 on 1 procs for 295 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310987578 -389.31098944 -389.31098944 Force two-norm initial, final = 0.0140902 4.28058e-08 Force max component initial, final = 0.011759 3.31007e-08 Final line search alpha, max atom move = 1 3.31007e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32418 | 0.32418 | 0.32418 | 0.0 | 89.50 Neigh | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.17 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 5.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.08 Other | | 0.01895 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83174 -389.31115 -389.31115 -0.36192953 -8.2507617 6.668067 0.49690612 -389.31115 0 83200 -389.31116 -389.31116 0.13645489 0.028703775 -0.0039332071 0.3845941 -389.31116 0 83300 -389.31116 -389.31116 0.042569087 0.063930041 0.033486997 0.030290223 -389.31116 0 83400 -389.31116 -389.31116 0.00045042059 0.00086202421 0.00025276481 0.00023647274 -389.31116 0 83500 -389.31116 -389.31116 1.396211e-06 8.4243383e-07 -1.5668359e-05 1.9014558e-05 -389.31116 0 83600 -389.31116 -389.31116 -2.2830158e-09 -7.7775111e-09 6.1450811e-09 -5.2166174e-09 -389.31116 0 83642 -389.31116 -389.31116 1.3782182e-08 8.9598633e-09 2.1225948e-08 1.1160733e-08 -389.31116 0 Loop time of 0.570587 on 1 procs for 468 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311153801 -389.311155617 -389.311155617 Force two-norm initial, final = 0.0131551 3.08216e-11 Force max component initial, final = 0.00979364 2.51948e-11 Final line search alpha, max atom move = 1 2.51948e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47588 | 0.47588 | 0.47588 | 0.0 | 83.40 Neigh | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.11 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 3.81 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.07 Other | | 0.07184 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83642 -389.3114 -389.3114 0.67364664 -6.863199 7.3091601 1.5749789 -389.3114 0 83700 -389.3114 -389.3114 0.27286829 -0.037663346 0.08656963 0.76969857 -389.3114 0 83800 -389.3114 -389.3114 0.020384844 0.0302605 0.0011581333 0.029735899 -389.3114 0 83900 -389.3114 -389.3114 0.10535931 0.1746645 0.0079373562 0.13347608 -389.3114 0 84000 -389.3114 -389.3114 0.0095602225 0.0058365969 0.010498503 0.012345568 -389.3114 0 84061 -389.3114 -389.3114 -2.4957054e-07 -2.709074e-06 1.462808e-06 4.9755437e-07 -389.3114 0 Loop time of 0.370321 on 1 procs for 419 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311399204 -389.311401006 -389.311401006 Force two-norm initial, final = 0.0126123 7.68342e-08 Force max component initial, final = 0.00867595 2.0069e-08 Final line search alpha, max atom move = 1 2.0069e-08 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29912 | 0.29912 | 0.29912 | 0.0 | 80.77 Neigh | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.16 Comm | 0.0095479 | 0.0095479 | 0.0095479 | 0.0 | 2.58 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.11 Other | | 0.06054 | | | 16.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84061 -389.31174 -389.31174 0.97030657 -6.0823879 6.9691827 2.0241248 -389.31174 0 84100 -389.31174 -389.31174 -0.018724917 0.28672448 0.17749717 -0.5203964 -389.31174 0 84200 -389.31174 -389.31174 0.00010186941 0.0032458211 -0.0020749795 -0.00086523334 -389.31174 0 84300 -389.31174 -389.31174 -4.4564405e-05 -0.00014159135 0.00027844114 -0.000270543 -389.31174 0 84400 -389.31174 -389.31174 -1.5523587e-05 -1.012967e-05 -1.212042e-05 -2.4320672e-05 -389.31174 0 84472 -389.31174 -389.31174 -1.0768806e-07 2.772684e-07 -5.5687477e-07 -4.3457804e-08 -389.31174 0 Loop time of 0.2778 on 1 procs for 411 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311736982 -389.311738796 -389.311738796 Force two-norm initial, final = 0.0118569 8.0622e-10 Force max component initial, final = 0.0082724 6.61002e-10 Final line search alpha, max atom move = 1 6.61002e-10 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23629 | 0.23629 | 0.23629 | 0.0 | 85.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00933 | 0.00933 | 0.00933 | 0.0 | 3.36 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.16 Other | | 0.03167 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84472 -389.31218 -389.31218 1.2936296 -5.2575986 6.6266084 2.5118789 -389.31218 0 84500 -389.31218 -389.31218 -0.040468809 -0.12376047 -0.026727359 0.029081399 -389.31218 0 84600 -389.31218 -389.31218 -0.014979229 -0.0095327646 -0.013983817 -0.021421105 -389.31218 0 84700 -389.31218 -389.31218 -0.00049783325 -4.6565729e-05 -0.0011779961 -0.00026893793 -389.31218 0 84800 -389.31218 -389.31218 -4.8503014e-07 -1.414659e-06 -7.292145e-07 6.8878304e-07 -389.31218 0 84821 -389.31218 -389.31218 1.1108684e-06 1.7462009e-06 3.8336677e-07 1.2030376e-06 -389.31218 0 Loop time of 0.25242 on 1 procs for 349 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312182346 -389.312184176 -389.312184176 Force two-norm initial, final = 0.0111484 4.05179e-09 Force max component initial, final = 0.00786577 2.07276e-09 Final line search alpha, max atom move = 1 2.07276e-09 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21359 | 0.21359 | 0.21359 | 0.0 | 84.62 Neigh | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.26 Comm | 0.0085099 | 0.0085099 | 0.0085099 | 0.0 | 3.37 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.04 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.14 Other | | 0.02922 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84821 -389.31275 -389.31275 1.6925682 -4.3361751 6.3398691 3.0740107 -389.31275 0 84900 -389.31275 -389.31275 0.016570798 0.017207107 0.016580366 0.015924921 -389.31275 0 84981 -389.31275 -389.31275 -0.00064440215 -0.00071245755 -0.00076737539 -0.0004533735 -389.31275 0 Loop time of 0.108935 on 1 procs for 160 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31275106 -389.312752913 -389.312752913 Force two-norm initial, final = 0.0105508 1.54538e-06 Force max component initial, final = 0.00752542 9.10868e-07 Final line search alpha, max atom move = 1 9.10868e-07 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091733 | 0.091733 | 0.091733 | 0.0 | 84.21 Neigh | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.76 Comm | 0.0036952 | 0.0036952 | 0.0036952 | 0.0 | 3.39 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.17 Other | | 0.01247 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84981 -389.31346 -389.31346 2.153655 -3.348542 6.0885414 3.7209656 -389.31346 0 85000 -389.31346 -389.31346 -0.12572613 -0.066273443 0.051239484 -0.36214443 -389.31346 0 85100 -389.31346 -389.31346 -0.10066901 -0.12323821 -0.11836793 -0.060400892 -389.31346 0 85200 -389.31346 -389.31346 -0.007839961 -0.023772664 0.0062238887 -0.0059711082 -389.31346 0 85245 -389.31346 -389.31346 0.0086445448 0.030926037 -0.018461767 0.013469364 -389.31346 0 Loop time of 0.171596 on 1 procs for 264 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313458831 -389.313460712 -389.313460712 Force two-norm initial, final = 0.0101333 5.22728e-05 Force max component initial, final = 0.00722711 3.67097e-05 Final line search alpha, max atom move = 1 3.67097e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14642 | 0.14642 | 0.14642 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056806 | 0.0056806 | 0.0056806 | 0.0 | 3.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.14 Other | | 0.01921 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85245 -389.31432 -389.31432 2.7116672 -2.2323914 5.8721466 4.4952462 -389.31432 0 85300 -389.31432 -389.31432 0.029476799 0.031334888 0.030173392 0.026922118 -389.31432 0 85400 -389.31432 -389.31432 -0.0010396441 0.007381506 -0.004814307 -0.0056861312 -389.31432 0 85500 -389.31432 -389.31432 0.00018392501 -0.00028356938 0.001495712 -0.00066036761 -389.31432 0 85600 -389.31432 -389.31432 -5.0393936e-05 -5.0706681e-05 -5.1829708e-05 -4.8645418e-05 -389.31432 0 85700 -389.31432 -389.31432 1.6275875e-08 1.0775987e-07 -1.4456535e-07 8.56331e-08 -389.31432 0 85784 -389.31432 -389.31432 -3.972403e-09 -5.3390837e-09 -1.0899953e-08 4.3218275e-09 -389.31432 0 Loop time of 0.361843 on 1 procs for 539 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.314321557 -389.314323456 -389.314323456 Force two-norm initial, final = 0.00996915 1.93845e-11 Force max component initial, final = 0.00697027 1.29383e-11 Final line search alpha, max atom move = 1 1.29383e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30766 | 0.30766 | 0.30766 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012203 | 0.012203 | 0.012203 | 0.0 | 3.37 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.03 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.14 Other | | 0.04134 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85784 -389.31536 -389.31536 3.32995 -1.0878398 5.7401883 5.3375014 -389.31536 0 85800 -389.31536 -389.31536 -0.010593861 0.079237601 0.37512718 -0.48614637 -389.31536 0 85900 -389.31536 -389.31536 -0.00082515252 -0.074644458 0.14223091 -0.070061912 -389.31536 0 86000 -389.31536 -389.31536 0.00067423084 0.0057950465 0.001865912 -0.0056382659 -389.31536 0 86100 -389.31536 -389.31536 9.5801008e-06 0.00029482986 -0.00023052609 -3.5563466e-05 -389.31536 0 86200 -389.31536 -389.31536 7.2640984e-06 1.5636678e-05 1.7644996e-05 -1.1489379e-05 -389.31536 0 86300 -389.31536 -389.31536 4.7393257e-09 -4.9402433e-09 -5.0247731e-09 2.4182994e-08 -389.31536 0 86365 -389.31536 -389.31536 1.8286713e-08 3.6747119e-08 2.3924872e-08 -5.8118515e-09 -389.31536 0 Loop time of 0.425055 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315355221 -389.31535718 -389.31535718 Force two-norm initial, final = 0.010184 5.27866e-11 Force max component initial, final = 0.00681366 4.36196e-11 Final line search alpha, max atom move = 1 4.36196e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35951 | 0.35951 | 0.35951 | 0.0 | 84.58 Neigh | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.14 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 3.38 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.15 Other | | 0.04982 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86365 -389.31658 -389.31658 3.839477 -0.16905319 5.6388761 6.0486081 -389.31658 0 86400 -389.31658 -389.31658 -0.13109804 -0.13405836 -0.1351626 -0.12407316 -389.31658 0 86500 -389.31658 -389.31658 -0.084163902 -0.084981682 -0.055981088 -0.11152893 -389.31658 0 86600 -389.31658 -389.31658 -0.00077970147 -0.0036582471 0.0005834792 0.00073566348 -389.31658 0 86700 -389.31658 -389.31658 -7.8635683e-05 -7.9325707e-05 -4.4670649e-05 -0.00011191069 -389.31658 0 86800 -389.31658 -389.31658 5.0083026e-09 9.8203497e-09 -3.9480384e-09 9.1525967e-09 -389.31658 0 86900 -389.31658 -389.31658 9.2528406e-09 1.14565e-08 1.0054403e-08 6.2476187e-09 -389.31658 0 86927 -389.31658 -389.31658 -3.8239394e-09 1.2855726e-09 -7.5541421e-09 -5.2032488e-09 -389.31658 0 Loop time of 0.39211 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316575866 -389.316577882 -389.316577882 Force two-norm initial, final = 0.0105912 1.11739e-11 Force max component initial, final = 0.00717979 8.96688e-12 Final line search alpha, max atom move = 1 8.96688e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33224 | 0.33224 | 0.33224 | 0.0 | 84.73 Neigh | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.16 Comm | 0.013108 | 0.013108 | 0.013108 | 0.0 | 3.34 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.15 Other | | 0.04545 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86927 -389.31799 -389.31799 3.8423301 -0.22675654 5.5954903 6.1582564 -389.31799 0 87000 -389.318 -389.318 0.1331329 0.15768078 0.19719659 0.044521333 -389.318 0 87100 -389.318 -389.318 -0.0052303306 -0.005143638 0.00049382161 -0.011041175 -389.318 0 87200 -389.318 -389.318 1.1860908e-06 -0.00019147498 -0.00036856014 0.00056359339 -389.318 0 87300 -389.318 -389.318 9.277092e-07 1.9040647e-05 -1.9795556e-05 3.5380363e-06 -389.318 0 87400 -389.318 -389.318 1.2568722e-07 1.8289644e-07 9.3047361e-08 1.0111787e-07 -389.318 0 87500 -389.318 -389.318 1.5545448e-08 1.578706e-08 1.3450119e-08 1.7399165e-08 -389.318 0 87517 -389.318 -389.318 4.6304349e-09 3.9849144e-09 5.2774363e-09 4.628954e-09 -389.318 0 Loop time of 0.392069 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317993847 -389.31799592 -389.31799592 Force two-norm initial, final = 0.0106885 1.03105e-11 Force max component initial, final = 0.00730998 6.26443e-12 Final line search alpha, max atom move = 1 6.26443e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3328 | 0.3328 | 0.3328 | 0.0 | 84.88 Neigh | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.21 Comm | 0.0131 | 0.0131 | 0.0131 | 0.0 | 3.34 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.15 Other | | 0.04463 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87517 -389.31961 -389.31961 4.0074958 0.091881261 5.6469009 6.2837052 -389.31961 0 87600 -389.31962 -389.31962 -0.066554325 0.019194587 -0.069906535 -0.14895103 -389.31962 0 87700 -389.31962 -389.31962 -0.027727884 -0.061871079 -0.028844303 0.0075317292 -389.31962 0 87800 -389.31962 -389.31962 -0.0047716629 -0.00088912833 -0.0061657432 -0.007260117 -389.31962 0 87900 -389.31962 -389.31962 2.6017291e-06 8.5353878e-05 -0.0001230294 4.5480714e-05 -389.31962 0 88000 -389.31962 -389.31962 -7.6489681e-09 -1.0459757e-07 6.1227516e-08 2.0423149e-08 -389.31962 0 88100 -389.31962 -389.31962 3.9799675e-10 1.8857903e-09 3.1381252e-09 -3.8299253e-09 -389.31962 0 88143 -389.31962 -389.31962 -2.2437717e-09 1.4847066e-09 8.7134098e-10 -9.0873627e-09 -389.31962 0 Loop time of 0.403844 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31961395 -389.319616087 -389.319616087 Force two-norm initial, final = 0.0108689 1.11184e-11 Force max component initial, final = 0.00745893 1.07869e-11 Final line search alpha, max atom move = 1 1.07869e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34338 | 0.34338 | 0.34338 | 0.0 | 85.03 Neigh | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.41 Comm | 0.013469 | 0.013469 | 0.013469 | 0.0 | 3.34 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.15 Other | | 0.04465 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88143 -389.32143 -389.32143 5.5225269 3.3824227 5.9995854 7.1855726 -389.32143 0 88200 -389.32143 -389.32143 0.026305116 0.20447937 -0.24576282 0.12019879 -389.32143 0 88300 -389.32143 -389.32143 1.5239717e-05 -0.0011975448 -0.0011705855 0.0024138494 -389.32143 0 88314 -389.32143 -389.32143 2.7782419e-05 -0.001323468 0.00014275672 0.0012640586 -389.32143 0 Loop time of 0.116207 on 1 procs for 171 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321432768 -389.321434979 -389.321434979 Force two-norm initial, final = 0.0125412 2.20543e-06 Force max component initial, final = 0.00852952 1.57102e-06 Final line search alpha, max atom move = 1 1.57102e-06 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097675 | 0.097675 | 0.097675 | 0.0 | 84.05 Neigh | 0.0014 | 0.0014 | 0.0014 | 0.0 | 1.20 Comm | 0.0040212 | 0.0040212 | 0.0040212 | 0.0 | 3.46 Output | 6.3658e-05 | 6.3658e-05 | 6.3658e-05 | 0.0 | 0.05 Modify | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.15 Other | | 0.01288 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88314 -389.32344 -389.32344 6.8717916 6.5685285 6.0094279 8.0374184 -389.32344 0 88400 -389.32344 -389.32344 0.0044610878 -0.0019397085 -0.0046171163 0.019940088 -389.32344 0 88500 -389.32344 -389.32344 9.37974e-06 -3.3993658e-05 3.1239259e-05 3.0893618e-05 -389.32344 0 88600 -389.32344 -389.32344 1.110184e-05 1.7049577e-06 1.6826557e-05 1.4774005e-05 -389.32344 0 88677 -389.32344 -389.32344 2.0693802e-08 2.1529773e-08 2.0534601e-08 2.0017032e-08 -389.32344 0 Loop time of 0.254741 on 1 procs for 363 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323438094 -389.3234404 -389.3234404 Force two-norm initial, final = 0.014853 5.21089e-11 Force max component initial, final = 0.00954077 2.5557e-11 Final line search alpha, max atom move = 1 2.5557e-11 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2156 | 0.2156 | 0.2156 | 0.0 | 84.64 Neigh | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.46 Comm | 0.0085773 | 0.0085773 | 0.0085773 | 0.0 | 3.37 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.15 Other | | 0.02896 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88677 -389.32562 -389.32562 7.9314128 9.2370496 5.6784592 8.8787294 -389.32562 0 88700 -389.32562 -389.32562 -0.048388675 0.07038776 -0.10775569 -0.1077981 -389.32562 0 88800 -389.32562 -389.32562 -0.18817043 -0.11587488 -0.3217509 -0.1268855 -389.32562 0 88900 -389.32562 -389.32562 -0.060565689 -0.05868826 -0.081661597 -0.041347209 -389.32562 0 88950 -389.32562 -389.32562 -0.0087066784 0.0020481993 -0.028439107 0.00027087305 -389.32562 0 Loop time of 0.176051 on 1 procs for 273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32561517 -389.325617575 -389.325617575 Force two-norm initial, final = 0.0171729 3.87961e-05 Force max component initial, final = 0.0109649 3.37592e-05 Final line search alpha, max atom move = 1 3.37592e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14882 | 0.14882 | 0.14882 | 0.0 | 84.53 Neigh | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.80 Comm | 0.0059488 | 0.0059488 | 0.0059488 | 0.0 | 3.38 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.16 Other | | 0.01955 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88950 -389.32795 -389.32795 9.0028732 11.813657 5.3518317 9.8431305 -389.32795 0 89000 -389.32795 -389.32795 0.38115232 0.28000019 0.53241074 0.33104603 -389.32795 0 89100 -389.32795 -389.32795 0.010114519 -0.0081638625 0.015180177 0.023327242 -389.32795 0 89200 -389.32795 -389.32795 0.0017947399 0.0036080998 -0.0011571661 0.0029332861 -389.32795 0 89300 -389.32795 -389.32795 0.0011996654 0.0017727563 -0.00078767958 0.0026139196 -389.32795 0 89318 -389.32795 -389.32795 -4.660176e-06 8.6951064e-06 -2.021329e-05 -2.4623449e-06 -389.32795 0 Loop time of 0.246603 on 1 procs for 368 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327947452 -389.327949992 -389.327949992 Force two-norm initial, final = 0.019797 1.56847e-07 Force max component initial, final = 0.0140236 3.28895e-08 Final line search alpha, max atom move = 1 3.28895e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20921 | 0.20921 | 0.20921 | 0.0 | 84.84 Neigh | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.47 Comm | 0.0082228 | 0.0082228 | 0.0082228 | 0.0 | 3.33 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.14 Other | | 0.02758 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89318 -389.33042 -389.33042 9.9998602 14.273175 5.0417849 10.684621 -389.33042 0 89400 -389.33042 -389.33042 -0.011764863 -0.038615046 -0.015277312 0.018597768 -389.33042 0 89500 -389.33042 -389.33042 -0.017555325 -0.033425563 -0.018781422 -0.00045899094 -389.33042 0 89600 -389.33042 -389.33042 -0.039841586 -0.035114904 -0.035776098 -0.048633757 -389.33042 0 89700 -389.33042 -389.33042 -0.00012939446 -0.0032912868 0.0052448533 -0.0023417499 -389.33042 0 89800 -389.33042 -389.33042 -1.7502996e-07 5.157349e-07 -4.472635e-07 -5.9356129e-07 -389.33042 0 89900 -389.33042 -389.33042 1.2713116e-08 2.5340213e-09 1.9570707e-08 1.6034619e-08 -389.33042 0 90000 -389.33042 -389.33042 3.8568603e-09 2.252899e-09 4.2214302e-10 8.8955389e-09 -389.33042 0 90008 -389.33042 -389.33042 -5.3347969e-10 -6.1617128e-10 -6.2284508e-10 -3.614227e-10 -389.33042 0 Loop time of 0.596937 on 1 procs for 690 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330419051 -389.33042174 -389.33042174 Force two-norm initial, final = 0.0224141 1.50649e-12 Force max component initial, final = 0.0169435 7.39384e-13 Final line search alpha, max atom move = 1 7.39384e-13 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50979 | 0.50979 | 0.50979 | 0.0 | 85.40 Neigh | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.13 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 2.66 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.13 Other | | 0.06956 | | | 11.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90008 -389.33301 -389.33301 10.471278 16.572641 4.3326553 10.508538 -389.33301 0 90100 -389.33302 -389.33302 0.040782428 0.18807803 -0.23113586 0.16540512 -389.33302 0 90200 -389.33302 -389.33302 0.025429687 0.072711042 0.03528077 -0.031702751 -389.33302 0 90300 -389.33302 -389.33302 0.0037501039 0.016434244 -0.019259765 0.014075833 -389.33302 0 90400 -389.33302 -389.33302 3.1676826e-05 1.6568468e-05 4.4536021e-05 3.3925988e-05 -389.33302 0 90485 -389.33302 -389.33302 -1.3328256e-08 -3.5396794e-07 5.6032833e-07 -2.4634516e-07 -389.33302 0 Loop time of 0.351778 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333013436 -389.333016332 -389.333016332 Force two-norm initial, final = 0.0242683 1.21327e-09 Force max component initial, final = 0.0196734 6.65181e-10 Final line search alpha, max atom move = 1 6.65181e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29812 | 0.29812 | 0.29812 | 0.0 | 84.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01174 | 0.01174 | 0.01174 | 0.0 | 3.34 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.16 Other | | 0.04126 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14652 ave 14652 max 14652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14652 Ave neighs/atom = 126.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90485 -389.33571 -389.33571 10.925029 18.772593 3.6382061 10.364287 -389.33571 0 90500 -389.33572 -389.33572 -1.1047834 -0.35972515 -2.0063889 -0.94823612 -389.33572 0 90600 -389.33572 -389.33572 -0.099855104 -0.038454593 0.12971446 -0.39082518 -389.33572 0 90700 -389.33572 -389.33572 -0.14223992 -0.21583396 -0.099582473 -0.11130332 -389.33572 0 90800 -389.33572 -389.33572 -0.064860931 -0.090646651 -0.11749351 0.013557373 -389.33572 0 90900 -389.33572 -389.33572 -0.0005915237 -0.00083429682 -0.00060706574 -0.00033320853 -389.33572 0 91000 -389.33572 -389.33572 -6.6309901e-06 -1.0410554e-06 1.305529e-06 -2.0157444e-05 -389.33572 0 91100 -389.33572 -389.33572 -3.2715628e-08 5.4636704e-08 -5.6752214e-08 -9.6031375e-08 -389.33572 0 91200 -389.33572 -389.33572 -1.5526796e-08 -1.4268642e-08 -1.1975674e-08 -2.0336071e-08 -389.33572 0 91247 -389.33572 -389.33572 -3.9232782e-10 1.539786e-09 -1.3125537e-09 -1.4042158e-09 -389.33572 0 Loop time of 0.54484 on 1 procs for 762 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335713899 -389.335717032 -389.335717032 Force two-norm initial, final = 0.0262256 6.02371e-12 Force max component initial, final = 0.0222853 1.82791e-12 Final line search alpha, max atom move = 1 1.82791e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46404 | 0.46404 | 0.46404 | 0.0 | 85.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017951 | 0.017951 | 0.017951 | 0.0 | 3.29 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.14 Other | | 0.0619 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91247 -389.3385 -389.3385 11.638931 20.902533 3.1686177 10.845642 -389.3385 0 91300 -389.33851 -389.33851 -0.46225047 -1.3572052 0.27381648 -0.3033627 -389.33851 0 91400 -389.33851 -389.33851 -0.12169654 -0.026546886 -0.29584216 -0.04270059 -389.33851 0 91500 -389.33851 -389.33851 -0.0049430923 -0.035075923 -0.0024223708 0.022669017 -389.33851 0 91600 -389.33851 -389.33851 0.0032767577 0.0050394731 -0.0021076993 0.0068984993 -389.33851 0 91700 -389.33851 -389.33851 6.4610707e-06 -8.0589614e-05 -6.709325e-06 0.00010668215 -389.33851 0 91794 -389.33851 -389.33851 8.4555104e-08 5.6548622e-08 9.5886447e-08 1.0123024e-07 -389.33851 0 Loop time of 0.367055 on 1 procs for 547 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338504141 -389.338507525 -389.338507525 Force two-norm initial, final = 0.028593 2.64351e-10 Force max component initial, final = 0.0248142 1.20176e-10 Final line search alpha, max atom move = 1 1.20176e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31301 | 0.31301 | 0.31301 | 0.0 | 85.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012107 | 0.012107 | 0.012107 | 0.0 | 3.30 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.15 Other | | 0.04129 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91794 -389.34137 -389.34137 12.865858 23.020621 3.1129528 12.464 -389.34137 0 91800 -389.34137 -389.34137 0.26314771 -0.043269288 0.023307084 0.80940533 -389.34137 0 91900 -389.34137 -389.34137 0.0036896558 -0.0051255588 0.0086871994 0.0075073268 -389.34137 0 92000 -389.34137 -389.34137 2.2068178e-06 -1.4099465e-05 3.7362583e-06 1.698366e-05 -389.34137 0 92100 -389.34137 -389.34137 1.5373132e-06 -2.9645358e-06 5.4128184e-06 2.163657e-06 -389.34137 0 92200 -389.34137 -389.34137 4.9791155e-07 3.9248607e-07 6.6080819e-07 4.4044038e-07 -389.34137 0 92300 -389.34137 -389.34137 -1.6846123e-08 -3.1625587e-08 -1.5837938e-08 -3.074844e-09 -389.34137 0 92394 -389.34137 -389.34137 3.1804194e-09 6.9253572e-09 9.7472129e-10 1.6411797e-09 -389.34137 0 Loop time of 0.406152 on 1 procs for 600 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3413694 -389.341373056 -389.341373056 Force two-norm initial, final = 0.0316431 8.59532e-12 Force max component initial, final = 0.0273292 8.22147e-12 Final line search alpha, max atom move = 1 8.22147e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34609 | 0.34609 | 0.34609 | 0.0 | 85.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013465 | 0.013465 | 0.013465 | 0.0 | 3.32 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.03 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.14 Other | | 0.04587 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92394 -389.3443 -389.3443 14.090443 25.028576 3.0981283 14.144625 -389.3443 0 92400 -389.3443 -389.3443 0.20204789 -0.19379989 0.14106848 0.65887506 -389.3443 0 92500 -389.3443 -389.3443 0.0134139 0.01176125 0.0076252186 0.020855231 -389.3443 0 92579 -389.3443 -389.3443 -0.00086448159 -0.018468814 0.0062943532 0.0095810159 -389.3443 0 Loop time of 0.251031 on 1 procs for 185 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344295844 -389.344299834 -389.344299834 Force two-norm initial, final = 0.0346452 2.61087e-05 Force max component initial, final = 0.0297135 2.19257e-05 Final line search alpha, max atom move = 1 2.19257e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22939 | 0.22939 | 0.22939 | 0.0 | 91.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046945 | 0.0046945 | 0.0046945 | 0.0 | 1.87 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.09 Other | | 0.01667 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92579 -389.34727 -389.34727 15.386804 27.008018 3.1023536 16.050041 -389.34727 0 92600 -389.34727 -389.34727 0.23913566 0.49753366 0.30084321 -0.080969881 -389.34727 0 92700 -389.34727 -389.34727 0.0041714852 0.003049649 0.0058110594 0.0036537471 -389.34727 0 92800 -389.34727 -389.34727 1.089459e-05 -0.00014554012 0.00013793111 4.0292778e-05 -389.34727 0 92900 -389.34727 -389.34727 7.0286233e-08 5.0327416e-07 -8.6018826e-07 5.677728e-07 -389.34727 0 93000 -389.34727 -389.34727 5.6244801e-07 8.3456074e-07 5.5852034e-07 2.9426295e-07 -389.34727 0 93100 -389.34727 -389.34727 -7.3257258e-09 -1.0559072e-08 -3.7330323e-09 -7.6850731e-09 -389.34727 0 93101 -389.34727 -389.34727 1.2260428e-09 -3.536245e-09 6.0562797e-09 1.1580936e-09 -389.34727 0 Loop time of 0.675195 on 1 procs for 522 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347270025 -389.347274519 -389.347274519 Force two-norm initial, final = 0.0377822 8.49856e-12 Force max component initial, final = 0.0320641 7.19033e-12 Final line search alpha, max atom move = 1 7.19033e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57389 | 0.57389 | 0.57389 | 0.0 | 85.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031562 | 0.031562 | 0.031562 | 0.0 | 4.67 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.07 Other | | 0.06914 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93101 -389.35028 -389.35028 16.510429 28.759775 3.1259084 17.645604 -389.35028 0 93200 -389.35028 -389.35028 -0.062329619 -0.12718794 -0.016570407 -0.043230513 -389.35028 0 93300 -389.35028 -389.35028 -0.11947008 -0.27108473 0.18587399 -0.2731995 -389.35028 0 93400 -389.35028 -389.35028 -0.030164577 -0.038629659 0.027710286 -0.079574359 -389.35028 0 93500 -389.35028 -389.35028 5.7562402e-05 -0.0061565536 0.0026742949 0.0036549459 -389.35028 0 93600 -389.35028 -389.35028 1.2247385e-05 1.4648852e-05 1.2537924e-05 9.5553798e-06 -389.35028 0 93609 -389.35028 -389.35028 2.8915771e-08 -5.9385402e-07 1.0384139e-06 -3.5781259e-07 -389.35028 0 Loop time of 0.387618 on 1 procs for 508 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 = -389.350279582 -389.350284515 -389.350284515 Force two-norm initial, final = 0.040518 5.87658e-09 Force max component initial, final = 0.0341446 1.38921e-09 Final line search alpha, max atom move = 1 1.38921e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34263 | 0.34263 | 0.34263 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010284 | 0.010284 | 0.010284 | 0.0 | 2.65 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.12 Other | | 0.03416 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93609 -389.35331 -389.35331 17.778634 30.430737 3.2815219 19.623642 -389.35331 0 93700 -389.35332 -389.35332 0.79434302 0.83308462 0.40110631 1.1488381 -389.35332 0 93800 -389.35332 -389.35332 0.038603232 0.05555008 0.023368658 0.036890959 -389.35332 0 93900 -389.35332 -389.35332 0.010317673 0.0051789942 -0.0099287798 0.035702803 -389.35332 0 94000 -389.35332 -389.35332 0.00048347694 0.0014272305 0.012634453 -0.012611253 -389.35332 0 94100 -389.35332 -389.35332 2.4667063e-06 -6.633349e-06 1.9015191e-05 -4.9817232e-06 -389.35332 0 94173 -389.35332 -389.35332 2.7583805e-08 2.8470968e-08 4.1375483e-08 1.2904965e-08 -389.35332 0 Loop time of 0.350953 on 1 procs for 564 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353312796 -389.353318402 -389.353318402 Force two-norm initial, final = 0.0434449 6.30128e-11 Force max component initial, final = 0.0361293 4.91259e-11 Final line search alpha, max atom move = 1 4.91259e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30089 | 0.30089 | 0.30089 | 0.0 | 85.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011495 | 0.011495 | 0.011495 | 0.0 | 3.28 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.15 Other | | 0.03797 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355 ave 3355 max 3355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14630 ave 14630 max 14630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14630 Ave neighs/atom = 126.121 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94173 -389.35636 -389.35636 16.944654 30.487208 3.0758019 17.270952 -389.35636 0 94200 -389.35637 -389.35637 -0.49693733 0.92467105 0.23272561 -2.6482086 -389.35637 0 94300 -389.35637 -389.35637 0.0096901793 -0.076983743 0.067229725 0.038824556 -389.35637 0 94400 -389.35637 -389.35637 1.2728254e-05 8.4247044e-05 -3.7100134e-06 -4.235227e-05 -389.35637 0 94500 -389.35637 -389.35637 2.2627578e-05 2.559226e-05 1.8288992e-05 2.4001484e-05 -389.35637 0 94600 -389.35637 -389.35637 -4.8507931e-08 -4.7036285e-08 -5.5441308e-08 -4.3046201e-08 -389.35637 0 94688 -389.35637 -389.35637 -1.1635614e-09 -3.3473802e-09 -8.3775601e-10 6.9445211e-10 -389.35637 0 Loop time of 0.40422 on 1 procs for 515 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35636415 -389.356368872 -389.356368872 Force two-norm initial, final = 0.0419864 7.77457e-12 Force max component initial, final = 0.0361973 3.97431e-12 Final line search alpha, max atom move = 1 3.97431e-12 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35297 | 0.35297 | 0.35297 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010818 | 0.010818 | 0.010818 | 0.0 | 2.68 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03983 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94688 -389.35943 -389.35943 16.809185 31.030502 3.022805 16.37425 -389.35943 0 94700 -389.35943 -389.35943 0.051625467 3.2200806 0.35781515 -3.4230194 -389.35943 0 94800 -389.35943 -389.35943 -0.20379817 -0.23859998 -0.26256891 -0.11022562 -389.35943 0 94900 -389.35943 -389.35943 -0.18846808 -0.35897408 -0.30181952 0.095389363 -389.35943 0 95000 -389.35943 -389.35943 -0.11769589 0.086279207 -0.21562724 -0.22373963 -389.35943 0 95100 -389.35943 -389.35943 -0.0059036249 -0.0099227723 -0.0019953641 -0.0057927382 -389.35943 0 95200 -389.35943 -389.35943 -8.5680632e-06 1.4490676e-06 -1.0825399e-05 -1.6327858e-05 -389.35943 0 95300 -389.35943 -389.35943 -4.0168488e-09 -5.5168765e-09 -7.1345006e-09 6.0083081e-10 -389.35943 0 95331 -389.35943 -389.35943 4.5148076e-09 3.7974664e-09 5.2805344e-09 4.4664219e-09 -389.35943 0 Loop time of 0.479947 on 1 procs for 643 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 = -389.359430485 -389.359434791 -389.359434791 Force two-norm initial, final = 0.0420097 9.75934e-12 Force max component initial, final = 0.0368434 6.27001e-12 Final line search alpha, max atom move = 1 6.27001e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42101 | 0.42101 | 0.42101 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013387 | 0.013387 | 0.013387 | 0.0 | 2.79 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.13 Other | | 0.04481 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95331 -389.3625 -389.3625 18.293295 32.591964 3.3599064 18.928016 -389.3625 0 95400 -389.36251 -389.36251 -0.22056434 -0.064502827 -0.39862209 -0.19856811 -389.36251 0 95500 -389.36251 -389.36251 -0.14069028 -0.18954641 -0.12333638 -0.10918806 -389.36251 0 95600 -389.36251 -389.36251 -0.19276451 -0.38915298 -0.10588031 -0.083260238 -389.36251 0 95700 -389.36251 -389.36251 0.0060413328 -0.0061675058 0.0091270333 0.015164471 -389.36251 0 95800 -389.36251 -389.36251 4.4763657e-05 3.497762e-05 5.6232015e-05 4.3081336e-05 -389.36251 0 95900 -389.36251 -389.36251 4.6118114e-08 1.2398548e-07 4.3403689e-08 -2.9034831e-08 -389.36251 0 96000 -389.36251 -389.36251 3.3151479e-09 -1.4205456e-09 4.8845089e-09 6.4814803e-09 -389.36251 0 96094 -389.36251 -389.36251 -6.5075388e-09 -1.4389267e-08 -7.7482301e-09 2.6148804e-09 -389.36251 0 Loop time of 0.606014 on 1 procs for 763 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362504109 -389.362509452 -389.362509452 Force two-norm initial, final = 0.0451513 2.08714e-11 Force max component initial, final = 0.0386983 1.70851e-11 Final line search alpha, max atom move = 1 1.70851e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48697 | 0.48697 | 0.48697 | 0.0 | 80.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027809 | 0.027809 | 0.027809 | 0.0 | 4.59 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.11 Other | | 0.09042 | | | 14.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96094 -389.36558 -389.36558 19.192018 33.639161 3.6931959 20.243696 -389.36558 0 96100 -389.36558 -389.36558 0.67548567 1.2097413 0.035163221 0.78155249 -389.36558 0 96200 -389.36558 -389.36558 0.14665712 0.19731188 0.10720909 0.13545041 -389.36558 0 96300 -389.36558 -389.36558 0.19036793 0.33518497 0.05547686 0.18044196 -389.36558 0 96400 -389.36558 -389.36558 0.063793631 -0.048890658 0.16864417 0.07162738 -389.36558 0 96500 -389.36558 -389.36558 -0.00029963606 -0.00030190504 -0.000457326 -0.00013967714 -389.36558 0 96600 -389.36558 -389.36558 6.4914533e-08 5.6151713e-07 -1.36528e-07 -2.3024553e-07 -389.36558 0 96700 -389.36558 -389.36558 -2.8196292e-08 2.5682295e-08 -3.5142062e-08 -7.5129107e-08 -389.36558 0 96800 -389.36558 -389.36558 1.4398589e-10 -7.186195e-11 2.4826631e-09 -1.9788435e-09 -389.36558 0 96900 -389.36558 -389.36558 1.6080588e-09 1.8904791e-09 2.2885613e-09 6.4513594e-10 -389.36558 0 96965 -389.36558 -389.36558 1.5675786e-09 8.9030367e-10 1.7344106e-09 2.0780214e-09 -389.36558 0 Loop time of 0.626477 on 1 procs for 871 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365578578 -389.365584621 -389.365584621 Force two-norm initial, final = 0.0470704 3.49611e-12 Force max component initial, final = 0.0399429 2.46746e-12 Final line search alpha, max atom move = 1 2.46746e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54754 | 0.54754 | 0.54754 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01801 | 0.01801 | 0.01801 | 0.0 | 2.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.13 Other | | 0.05994 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96965 -389.36864 -389.36864 19.700779 33.924149 3.9810101 21.197178 -389.36864 0 97000 -389.36865 -389.36865 -2.3993391 -0.75784797 -4.413369 -2.0268003 -389.36865 0 97100 -389.36865 -389.36865 -0.57259783 -0.2822671 -0.93509446 -0.50043194 -389.36865 0 97200 -389.36865 -389.36865 -0.079820433 -0.11601736 -0.043054938 -0.080388998 -389.36865 0 97300 -389.36865 -389.36865 -0.14700027 -0.066154979 -0.2460313 -0.12881452 -389.36865 0 97360 -389.36865 -389.36865 0.00031838566 0.01874556 0.0070925839 -0.024882987 -389.36865 0 Loop time of 0.27395 on 1 procs for 395 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36864488 -389.368651487 -389.368651487 Force two-norm initial, final = 0.0480097 3.85955e-05 Force max component initial, final = 0.0402826 2.95472e-05 Final line search alpha, max atom move = 1 2.95472e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23275 | 0.23275 | 0.23275 | 0.0 | 84.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091426 | 0.0091426 | 0.0091426 | 0.0 | 3.34 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.04 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.15 Other | | 0.03155 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97360 -389.37168 -389.37168 19.174774 32.466389 4.2364308 20.821501 -389.37168 0 97400 -389.37169 -389.37169 0.49712432 0.21110957 0.091869934 1.1883934 -389.37169 0 97500 -389.37169 -389.37169 0.13586829 0.1634199 0.12743386 0.1167511 -389.37169 0 97600 -389.37169 -389.37169 0.015435133 0.015381957 0.016533553 0.014389888 -389.37169 0 97700 -389.37169 -389.37169 0.010196296 0.0089935531 0.011565492 0.010029842 -389.37169 0 97769 -389.37169 -389.37169 -2.557578e-07 5.9878713e-07 -1.0115555e-08 -1.355945e-06 -389.37169 0 Loop time of 0.418676 on 1 procs for 409 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.371682444 -389.371688928 -389.371688928 Force two-norm initial, final = 0.046362 2.38024e-08 Force max component initial, final = 0.0385528 5.1222e-09 Final line search alpha, max atom move = 0.5 2.5611e-09 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35673 | 0.35673 | 0.35673 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008656 | 0.008656 | 0.008656 | 0.0 | 2.07 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.09 Other | | 0.05284 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97769 -389.37466 -389.37466 18.902983 31.029334 4.6895029 20.990111 -389.37466 0 97800 -389.37467 -389.37467 -0.48208042 -1.1135732 -0.26180639 -0.070861685 -389.37467 0 97900 -389.37467 -389.37467 -0.084427658 -0.1657597 -0.033996385 -0.053526887 -389.37467 0 98000 -389.37467 -389.37467 -0.11751494 0.11482432 -0.30250898 -0.16486016 -389.37467 0 98100 -389.37467 -389.37467 -0.01157595 -0.02099784 -0.0026870736 -0.011042937 -389.37467 0 98200 -389.37467 -389.37467 -8.4740705e-06 0.000513819 -0.0007029929 0.00016375169 -389.37467 0 98300 -389.37467 -389.37467 -6.5586844e-09 3.6469072e-08 -3.7478963e-08 -1.8666162e-08 -389.37467 0 98400 -389.37467 -389.37467 1.4075328e-08 3.1809512e-08 1.598662e-08 -5.570149e-09 -389.37467 0 98406 -389.37467 -389.37467 1.7732554e-09 6.7680099e-10 -2.9215335e-10 4.9351186e-09 -389.37467 0 Loop time of 0.734921 on 1 procs for 637 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374664809 -389.374671496 -389.374671496 Force two-norm initial, final = 0.0451481 7.15681e-12 Force max component initial, final = 0.0368475 5.86054e-12 Final line search alpha, max atom move = 1 5.86054e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62603 | 0.62603 | 0.62603 | 0.0 | 85.18 Neigh | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.08 Comm | 0.031692 | 0.031692 | 0.031692 | 0.0 | 4.31 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.11 Other | | 0.07564 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 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 : 98406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98406 -389.37757 -389.37757 18.178468 29.445883 4.8350595 20.254461 -389.37757 0 98500 -389.37757 -389.37757 0.20590086 0.36413201 -0.078412612 0.33198318 -389.37757 0 98600 -389.37757 -389.37757 0.24890448 0.64021742 -0.043474383 0.14997041 -389.37757 0 98700 -389.37757 -389.37757 0.032734713 0.052190016 0.021091408 0.024922716 -389.37757 0 98800 -389.37757 -389.37757 -0.00055509068 -0.0024981807 0.0016369238 -0.00080401515 -389.37757 0 98900 -389.37757 -389.37757 -5.3651839e-05 -5.6887487e-05 -6.1886147e-05 -4.2181884e-05 -389.37757 0 99000 -389.37757 -389.37757 -2.9775587e-09 2.9747478e-10 -6.2700075e-10 -8.6031502e-09 -389.37757 0 99055 -389.37757 -389.37757 -1.6505191e-09 -2.1309889e-09 -1.6135497e-09 -1.2070188e-09 -389.37757 0 Loop time of 0.568921 on 1 procs for 649 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 = -389.37756673 -389.37757293 -389.37757293 Force two-norm initial, final = 0.0431469 4.95209e-12 Force max component initial, final = 0.0349683 2.53064e-12 Final line search alpha, max atom move = 1 2.53064e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49084 | 0.49084 | 0.49084 | 0.0 | 86.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016864 | 0.016864 | 0.016864 | 0.0 | 2.96 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.13 Other | | 0.06036 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14624 ave 14624 max 14624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14624 Ave neighs/atom = 126.069 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99055 -389.38036 -389.38036 16.834173 27.727538 4.6136973 18.161285 -389.38036 0 99100 -389.38036 -389.38036 -0.29377306 0.4397847 -1.1421853 -0.17891857 -389.38036 0 99200 -389.38036 -389.38036 -0.12334936 -0.12652537 -0.10395746 -0.13956524 -389.38036 0 99300 -389.38036 -389.38036 -0.090045163 -0.026034263 -0.32308336 0.078982131 -389.38036 0 99400 -389.38036 -389.38036 -0.060999655 -0.043298924 -0.12005724 -0.019642805 -389.38036 0 99500 -389.38036 -389.38036 3.0174924e-05 -0.0011130688 0.0004175997 0.00078599384 -389.38036 0 99600 -389.38036 -389.38036 2.1590317e-08 -2.9821168e-08 1.0733199e-07 -1.2739869e-08 -389.38036 0 99635 -389.38036 -389.38036 1.055817e-08 7.3718151e-08 -6.4121215e-08 2.2077574e-08 -389.38036 0 Loop time of 0.463663 on 1 procs for 580 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380356547 -389.380361524 -389.380361524 Force two-norm initial, final = 0.0400211 1.19428e-10 Force max component initial, final = 0.0329286 8.75461e-11 Final line search alpha, max atom move = 1 8.75461e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39341 | 0.39341 | 0.39341 | 0.0 | 84.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 3.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.14 Other | | 0.05405 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99635 -389.383 -389.383 15.600805 25.917556 4.4169151 16.467944 -389.383 0 99700 -389.383 -389.383 1.0657264 1.0624247 1.0026286 1.1321259 -389.383 0 99800 -389.383 -389.383 0.00012366961 0.00049859141 1.5098081e-05 -0.00014268067 -389.383 0 99900 -389.383 -389.383 -2.8620301e-06 -0.00022025518 8.6253691e-05 0.00012541539 -389.383 0 100000 -389.383 -389.383 7.9617848e-08 2.0222671e-08 1.7244893e-07 4.6181947e-08 -389.383 0 100100 -389.383 -389.383 1.211312e-08 6.0628765e-08 8.2246882e-08 -1.0653629e-07 -389.383 0 100153 -389.383 -389.383 -1.21376e-09 -1.5666824e-09 -1.0545636e-09 -1.0200339e-09 -389.383 0 Loop time of 0.444415 on 1 procs for 518 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383000652 -389.383004776 -389.383004776 Force two-norm initial, final = 0.0370939 3.26516e-12 Force max component initial, final = 0.03078 1.86061e-12 Final line search alpha, max atom move = 1 1.86061e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38409 | 0.38409 | 0.38409 | 0.0 | 86.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013226 | 0.013226 | 0.013226 | 0.0 | 2.98 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.14 Other | | 0.04634 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14640 ave 14640 max 14640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14640 Ave neighs/atom = 126.207 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100153 -389.38547 -389.38547 14.256698 23.926547 4.0090955 14.834453 -389.38547 0 100200 -389.38547 -389.38547 -0.047561317 0.0014353661 -0.11377819 -0.030341129 -389.38547 0 100300 -389.38547 -389.38547 -0.027543216 -0.02394144 -0.032097113 -0.026591094 -389.38547 0 100400 -389.38547 -389.38547 -0.0020801147 -0.0029076388 -0.0018359552 -0.00149675 -389.38547 0 100500 -389.38547 -389.38547 -0.00027955198 -0.00019905213 -0.00026732417 -0.00037227963 -389.38547 0 100600 -389.38547 -389.38547 8.2129387e-10 4.2762827e-10 -2.3811042e-09 4.4173576e-09 -389.38547 0 100700 -389.38547 -389.38547 -2.1437123e-08 -1.587536e-08 -3.6058417e-08 -1.2377592e-08 -389.38547 0 100800 -389.38547 -389.38547 3.3640114e-08 3.4679369e-08 3.5135344e-08 3.1105628e-08 -389.38547 0 100846 -389.38547 -389.38547 8.2924837e-10 -7.6934762e-10 1.1896407e-10 3.1381287e-09 -389.38547 0 Loop time of 0.584608 on 1 procs for 693 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385470569 -389.385473922 -389.385473922 Force two-norm initial, final = 0.0339975 5.57198e-12 Force max component initial, final = 0.0284161 3.727e-12 Final line search alpha, max atom move = 1 3.727e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50346 | 0.50346 | 0.50346 | 0.0 | 86.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017657 | 0.017657 | 0.017657 | 0.0 | 3.02 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.14 Other | | 0.06251 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100846 -389.38774 -389.38774 12.623138 21.742469 3.2890764 12.837868 -389.38774 0 100900 -389.38774 -389.38774 0.33226474 1.0928567 0.64851103 -0.74457345 -389.38774 0 101000 -389.38774 -389.38774 2.6475691e-05 -0.00097456568 -0.00030132651 0.0013553193 -389.38774 0 101031 -389.38774 -389.38774 0.00011936003 0.00010728978 0.00012060765 0.00013018265 -389.38774 0 Loop time of 0.152103 on 1 procs for 185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387737859 -389.387740397 -389.387740397 Force two-norm initial, final = 0.0304312 4.14396e-07 Force max component initial, final = 0.0258228 1.54615e-07 Final line search alpha, max atom move = 1 1.54615e-07 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12871 | 0.12871 | 0.12871 | 0.0 | 84.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050647 | 0.0050647 | 0.0050647 | 0.0 | 3.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.16 Other | | 0.01804 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101031 -389.38978 -389.38978 10.806269 19.349732 2.2534751 10.8156 -389.38978 0 101100 -389.38978 -389.38978 -0.0067575738 0.090687786 0.031928663 -0.14288917 -389.38978 0 101200 -389.38978 -389.38978 -0.00087873416 0.010011225 -0.0019061358 -0.010741291 -389.38978 0 101300 -389.38978 -389.38978 0.0008963123 0.00098921525 0.0019986061 -0.00029888444 -389.38978 0 101400 -389.38978 -389.38978 0.0012224663 0.0012820532 0.0010892298 0.001296116 -389.38978 0 101500 -389.38978 -389.38978 -2.1689025e-07 -2.3750757e-07 -2.0716275e-07 -2.0600042e-07 -389.38978 0 101600 -389.38978 -389.38978 -6.9131276e-10 -8.6373577e-10 -2.0447841e-10 -1.0057241e-09 -389.38978 0 101625 -389.38978 -389.38978 5.0481926e-09 8.2425084e-09 3.2269847e-09 3.6750845e-09 -389.38978 0 Loop time of 0.495348 on 1 procs for 594 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389776124 -389.389777952 -389.389777952 Force two-norm initial, final = 0.0266176 1.16477e-11 Force max component initial, final = 0.0229815 9.78953e-12 Final line search alpha, max atom move = 1 9.78953e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42775 | 0.42775 | 0.42775 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 3.04 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.13 Other | | 0.05179 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101625 -389.39156 -389.39156 9.060576 16.890009 1.375609 8.9161104 -389.39156 0 101680 -389.39156 -389.39156 -0.056080474 -0.056964044 -0.043267748 -0.068009629 -389.39156 0 Loop time of 0.045542 on 1 procs for 55 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391559309 -389.391560567 -389.391560567 Force two-norm initial, final = 0.0228648 0.000156263 Force max component initial, final = 0.0200605 8.07764e-05 Final line search alpha, max atom move = 1 8.07764e-05 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038647 | 0.038647 | 0.038647 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 3.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.15 Other | | 0.005317 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101680 -389.39306 -389.39306 7.2485551 14.296601 0.45044221 6.9986223 -389.39306 0 101700 -389.39306 -389.39306 -0.019044351 -0.03573139 -0.070235431 0.048833768 -389.39306 0 101800 -389.39306 -389.39306 0.0011725831 0.020081075 0.017593838 -0.034157164 -389.39306 0 101900 -389.39306 -389.39306 -1.1135261e-07 1.7105199e-05 -2.9972507e-06 -1.4442006e-05 -389.39306 0 102000 -389.39306 -389.39306 5.1735141e-07 7.5129875e-07 5.5708993e-07 2.4366554e-07 -389.39306 0 102025 -389.39306 -389.39306 1.4236734e-07 1.0391592e-07 1.7804281e-07 1.451433e-07 -389.39306 0 Loop time of 0.264214 on 1 procs for 345 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393061298 -389.393062188 -389.393062188 Force two-norm initial, final = 0.0190094 4.4176e-10 Force max component initial, final = 0.0169805 2.11471e-10 Final line search alpha, max atom move = 1 2.11471e-10 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22278 | 0.22278 | 0.22278 | 0.0 | 84.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008647 | 0.008647 | 0.008647 | 0.0 | 3.27 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.04 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.15 Other | | 0.03229 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102025 -389.39426 -389.39426 5.5826776 11.755242 -0.31809681 5.3108879 -389.39426 0 102100 -389.39426 -389.39426 -0.0070670062 -0.0071278191 -0.010225008 -0.0038481914 -389.39426 0 102200 -389.39426 -389.39426 -5.9494167e-06 -1.2328925e-05 2.7596724e-05 -3.3116049e-05 -389.39426 0 102204 -389.39426 -389.39426 -0.00074024236 -0.00054842651 -0.00092459558 -0.00074770499 -389.39426 0 Loop time of 0.146261 on 1 procs for 179 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394256616 -389.394257096 -389.394257096 Force two-norm initial, final = 0.01539 1.55842e-06 Force max component initial, final = 0.0139622 1.0982e-06 Final line search alpha, max atom move = 1 1.0982e-06 Iterations, force evaluations = 179 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12295 | 0.12295 | 0.12295 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054591 | 0.0054591 | 0.0054591 | 0.0 | 3.73 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.03 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.16 Other | | 0.01758 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102204 -389.39512 -389.39512 3.8817185 9.0980712 -1.0892415 3.6363258 -389.39512 0 102300 -389.39512 -389.39512 -0.00026956379 -0.00046193485 -0.00036494629 1.8189754e-05 -389.39512 0 102400 -389.39512 -389.39512 -4.464923e-07 1.5587752e-07 -4.1294182e-06 2.6340638e-06 -389.39512 0 102500 -389.39512 -389.39512 -4.1747092e-09 -2.0578724e-08 1.5047584e-08 -6.9929872e-09 -389.39512 0 102600 -389.39512 -389.39512 -1.5927502e-08 -1.1691989e-08 -2.0460355e-08 -1.5630161e-08 -389.39512 0 102700 -389.39512 -389.39512 -3.3337781e-09 -6.3817381e-09 -8.0551926e-10 -2.8140771e-09 -389.39512 0 102800 -389.39512 -389.39512 -1.6261977e-08 -1.7432219e-08 -9.4504858e-09 -2.1903226e-08 -389.39512 0 102900 -389.39512 -389.39512 -9.2722384e-11 -1.50427e-09 -6.4536648e-10 1.8714693e-09 -389.39512 0 102973 -389.39512 -389.39512 -6.0590324e-10 -2.8035644e-10 -8.4084003e-10 -6.9651325e-10 -389.39512 0 Loop time of 0.602307 on 1 procs for 769 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395119631 -389.395119873 -389.395119873 Force two-norm initial, final = 0.0117486 1.63206e-12 Force max component initial, final = 0.0108062 9.98722e-13 Final line search alpha, max atom move = 1 9.98722e-13 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51008 | 0.51008 | 0.51008 | 0.0 | 84.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019901 | 0.019901 | 0.019901 | 0.0 | 3.30 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.03 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.15 Other | | 0.07128 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102973 -389.39563 -389.39563 2.2002542 6.3710475 -1.806557 2.0362722 -389.39563 0 103000 -389.39563 -389.39563 0.030564263 -0.0368305 0.045732635 0.082790654 -389.39563 0 103100 -389.39563 -389.39563 -0.00098001946 -0.0005961382 -0.0024681407 0.00012422054 -389.39563 0 103200 -389.39563 -389.39563 -8.5169319e-06 -7.3059091e-06 -2.3009352e-06 -1.5943951e-05 -389.39563 0 103300 -389.39563 -389.39563 -2.4514248e-09 4.0312486e-10 -5.2105851e-10 -7.2363409e-09 -389.39563 0 103400 -389.39563 -389.39563 1.3739399e-09 7.0403773e-09 4.4068562e-09 -7.3254137e-09 -389.39563 0 103419 -389.39563 -389.39563 2.2353922e-08 2.26385e-08 2.4243837e-08 2.0179427e-08 -389.39563 0 Loop time of 0.353028 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395625361 -389.395625453 -389.395625453 Force two-norm initial, final = 0.00824641 4.82063e-11 Force max component initial, final = 0.00756727 2.87961e-11 Final line search alpha, max atom move = 1 2.87961e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29889 | 0.29889 | 0.29889 | 0.0 | 84.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011732 | 0.011732 | 0.011732 | 0.0 | 3.32 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.15 Other | | 0.04176 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103419 -389.39575 -389.39575 0.54865365 3.5932261 -2.4727059 0.52544068 -389.39575 0 103500 -389.39575 -389.39575 8.6013916e-05 8.8863047e-05 0.00013800093 3.1177766e-05 -389.39575 0 103544 -389.39575 -389.39575 1.3586143e-06 -1.997883e-06 2.04232e-06 4.031406e-06 -389.39575 0 Loop time of 0.100556 on 1 procs for 125 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395748994 -389.395749016 -389.395749016 Force two-norm initial, final = 0.0052199 2.42603e-08 Force max component initial, final = 0.0042679 7.6567e-09 Final line search alpha, max atom move = 1 7.6567e-09 Iterations, force evaluations = 125 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085022 | 0.085022 | 0.085022 | 0.0 | 84.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033412 | 0.0033412 | 0.0033412 | 0.0 | 3.32 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.02 Modify | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.15 Other | | 0.01202 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14656 Ave neighs/atom = 126.345 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:17 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 0 0) to (4.93699 2.85037 134.985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58265 5.70075 6.98196 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.19947 -388.19947 3145.5494 169.68978 169.68978 9097.2687 -388.19947 0 100 -389.16333 -389.16333 -59.499801 -56.68404 -56.684276 -65.131086 -389.16333 0 200 -389.20486 -389.20486 412.56259 275.90155 452.98437 508.80183 -389.20486 0 300 -389.20542 -389.20542 6.4382689 16.703496 3.218111 -0.60680075 -389.20542 0 400 -389.20579 -389.20579 5.2368014 12.464438 11.728724 -8.4827584 -389.20579 0 500 -389.20598 -389.20598 12.288979 8.741373 22.743859 5.3817045 -389.20598 0 600 -389.20607 -389.20607 -0.51103084 -0.92082805 -3.1017965 2.4895321 -389.20607 0 700 -389.20616 -389.20616 -0.81634007 -0.7193422 -0.68408888 -1.0455891 -389.20616 0 800 -389.20616 -389.20616 0.73333184 1.1319885 0.22327777 0.84472929 -389.20616 0 900 -389.20616 -389.20616 0.15260157 0.12583986 0.19858393 0.13338092 -389.20616 0 1000 -389.20616 -389.20616 0.13911884 0.13491782 0.15115443 0.13128427 -389.20616 0 1100 -389.20616 -389.20616 -0.0016141629 0.0059553364 -0.00884441 -0.001953415 -389.20616 0 1200 -389.20616 -389.20616 -4.117015e-05 0.00040462348 -0.0012259605 0.0006978266 -389.20616 0 1300 -389.20616 -389.20616 -1.7807551e-06 3.6153967e-05 -4.0429871e-06 -3.7453246e-05 -389.20616 0 1400 -389.20616 -389.20616 -6.1965025e-08 2.9438099e-07 -1.0120337e-06 5.3175766e-07 -389.20616 0 1500 -389.20616 -389.20616 -2.4397638e-07 -3.2521993e-07 -2.176928e-07 -1.8901642e-07 -389.20616 0 1600 -389.20616 -389.20616 -9.7963115e-10 -4.6510951e-10 -8.8573679e-10 -1.5880472e-09 -389.20616 0 1700 -389.20616 -389.20616 7.8998337e-10 1.5790917e-09 -2.1920697e-09 2.9829281e-09 -389.20616 0 1751 -389.20616 -389.20616 -1.0299368e-09 1.4500836e-09 -3.6771686e-10 -4.1721773e-09 -389.20616 0 Loop time of 1.5172 on 1 procs for 1751 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.199470773 -389.206159794 -389.206159794 Force two-norm initial, final = 11.7474 5.44177e-12 Force max component initial, final = 10.7857 4.94086e-12 Final line search alpha, max atom move = 1 4.94086e-12 Iterations, force evaluations = 1751 3501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 70.17 Neigh | 0.26047 | 0.26047 | 0.26047 | 0.0 | 17.17 Comm | 0.05471 | 0.05471 | 0.05471 | 0.0 | 3.61 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.137 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 468 Dangerous builds = 304 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751 -388.94168 -388.94168 -1564.9806 -1327.1229 -1283.423 -2084.3958 -388.94168 0 1800 -389.49863 -389.49863 -149.07005 -92.255497 -79.303504 -275.65115 -389.49863 0 1900 -389.54209 -389.54209 105.5604 32.026435 -58.845094 343.49986 -389.54209 0 2000 -389.5592 -389.5592 154.7871 171.21877 23.682568 269.45997 -389.5592 0 2100 -389.57021 -389.57021 81.357708 130.34048 143.72597 -29.99333 -389.57021 0 2200 -389.5802 -389.5802 25.183217 98.279768 4.86735 -27.597468 -389.5802 0 2300 -389.58174 -389.58174 28.780361 19.726949 -10.462163 77.076295 -389.58174 0 2400 -389.58225 -389.58225 8.3415259 17.167034 13.4717 -5.6141566 -389.58225 0 2500 -389.5824 -389.5824 -3.3166258 -6.603815 -10.097591 6.7515283 -389.5824 0 2600 -389.58249 -389.58249 3.4095781 0.73824432 3.9064443 5.5840458 -389.58249 0 2700 -389.5825 -389.5825 1.7126133 1.9043558 3.9679114 -0.7344272 -389.5825 0 2800 -389.5825 -389.5825 3.0186068 0.5799686 7.5272642 0.94858772 -389.5825 0 2900 -389.58251 -389.58251 1.2196205 1.2124066 1.1980721 1.2483828 -389.58251 0 3000 -389.58251 -389.58251 -0.0223458 -0.28485627 0.36130694 -0.14348807 -389.58251 0 3100 -389.58251 -389.58251 -0.0051275906 -0.0044472801 -0.0018055379 -0.0091299537 -389.58251 0 3200 -389.58251 -389.58251 -9.9969517e-05 -0.0004926815 0.00013123083 6.1542123e-05 -389.58251 0 3281 -389.58251 -389.58251 0.0087963836 0.010357231 0.0081585844 0.0078733356 -389.58251 0 Loop time of 1.33539 on 1 procs for 1530 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941676157 -389.582513498 -389.582513498 Force two-norm initial, final = 3.45654 1.82668e-05 Force max component initial, final = 2.48586 1.22853e-05 Final line search alpha, max atom move = 1 1.22853e-05 Iterations, force evaluations = 1530 3058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91797 | 0.91797 | 0.91797 | 0.0 | 68.74 Neigh | 0.2322 | 0.2322 | 0.2322 | 0.0 | 17.39 Comm | 0.055434 | 0.055434 | 0.055434 | 0.0 | 4.15 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1295 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 601 Dangerous builds = 366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3281 -389.35575 -389.35575 69.688904 -843.10657 -64.381358 1116.5546 -389.35575 0 3300 -389.36213 -389.36213 86.874645 188.93711 131.08401 -59.397189 -389.36213 0 3400 -389.36435 -389.36435 5.6872901 -0.92546773 23.068115 -5.0807765 -389.36435 0 3500 -389.36437 -389.36437 2.5653802 6.1836354 -1.5124205 3.0249256 -389.36437 0 3600 -389.36439 -389.36439 3.2608412 4.0984387 -0.80980669 6.4938915 -389.36439 0 3700 -389.3644 -389.3644 -1.7778903 1.5518147 -6.9106252 0.025139664 -389.3644 0 3800 -389.3644 -389.3644 -0.065310688 -0.1025116 -0.028187699 -0.065232763 -389.3644 0 3900 -389.3644 -389.3644 -0.047386458 -0.077497602 -0.012217208 -0.052444564 -389.3644 0 4000 -389.3644 -389.3644 -1.101926e-06 -8.3503958e-05 -7.8703859e-05 0.00015890204 -389.3644 0 4100 -389.3644 -389.3644 -4.7718435e-08 -5.1928522e-06 6.3381308e-06 -1.2884339e-06 -389.3644 0 4200 -389.3644 -389.3644 4.3630047e-10 -4.6512314e-09 3.7307393e-09 2.2293934e-09 -389.3644 0 4241 -389.3644 -389.3644 2.575946e-08 2.2781164e-08 2.2517463e-08 3.1979754e-08 -389.3644 0 Loop time of 0.789317 on 1 procs for 960 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355746826 -389.364399756 -389.364399756 Force two-norm initial, final = 1.66993 5.3775e-11 Force max component initial, final = 1.32458 3.78803e-11 Final line search alpha, max atom move = 1 3.78803e-11 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60696 | 0.60696 | 0.60696 | 0.0 | 76.90 Neigh | 0.075482 | 0.075482 | 0.075482 | 0.0 | 9.56 Comm | 0.027505 | 0.027505 | 0.027505 | 0.0 | 3.48 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.13 Other | | 0.07814 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4241 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4241 -389.36428 -389.36428 8.5944938 2.0522878 3.9803358 19.750858 -389.36428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4241 -389.36428 -389.36428 8.5944938 2.0522878 3.9803358 19.750858 -389.36428 0 4300 -389.36428 -389.36428 -0.72137431 -0.54109682 -1.4728815 -0.15014464 -389.36428 0 4400 -389.36428 -389.36428 -0.12079288 -0.13113268 -0.11798293 -0.11326302 -389.36428 0 4500 -389.36428 -389.36428 -0.1332674 0.013579371 -0.36945977 -0.04392182 -389.36428 0 4600 -389.36428 -389.36428 0.61377243 1.07462 0.43017977 0.33651755 -389.36428 0 4700 -389.36428 -389.36428 -0.00010012172 -2.3312545e-05 0.0001468288 -0.00042388143 -389.36428 0 4800 -389.36428 -389.36428 -6.3937552e-06 -9.0637211e-06 -7.9935167e-06 -2.1240278e-06 -389.36428 0 4900 -389.36428 -389.36428 2.0929903e-06 1.2494473e-06 1.2618916e-06 3.7676321e-06 -389.36428 0 5000 -389.36428 -389.36428 3.5421313e-09 -3.1758419e-08 -2.8748067e-08 7.113288e-08 -389.36428 0 5022 -389.36428 -389.36428 1.1792002e-09 -2.5078931e-10 -8.1946096e-10 4.607851e-09 -389.36428 0 Loop time of 0.685429 on 1 procs for 781 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364279252 -389.364281699 -389.364281699 Force two-norm initial, final = 0.024144 1.00024e-11 Force max component initial, final = 0.0234357 5.46748e-12 Final line search alpha, max atom move = 1 5.46748e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58868 | 0.58868 | 0.58868 | 0.0 | 85.88 Neigh | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.18 Comm | 0.031699 | 0.031699 | 0.031699 | 0.0 | 4.62 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.13 Other | | 0.0628 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5022 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5022 -389.36422 -389.36422 8.8805689 2.7151113 3.8959017 20.030694 -389.36422 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5022 -389.36422 -389.36422 8.8805689 2.7151113 3.8959017 20.030694 -389.36422 0 5100 -389.36422 -389.36422 0.69955028 0.27340757 1.2213752 0.60386811 -389.36422 0 5200 -389.36422 -389.36422 0.34559855 0.6121723 0.070886365 0.35373699 -389.36422 0 5300 -389.36422 -389.36422 0.18312273 0.051000514 0.28745395 0.21091371 -389.36422 0 5400 -389.36422 -389.36422 -0.0020799525 -0.058037608 0.030290439 0.021507311 -389.36422 0 5417 -389.36422 -389.36422 -0.024042182 -0.027505656 -0.0249066 -0.019714289 -389.36422 0 Loop time of 0.28372 on 1 procs for 395 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364218794 -389.364221328 -389.364221328 Force two-norm initial, final = 0.0245419 6.28567e-05 Force max component initial, final = 0.0237681 3.26384e-05 Final line search alpha, max atom move = 1 3.26384e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23918 | 0.23918 | 0.23918 | 0.0 | 84.30 Neigh | 0.0017176 | 0.0017176 | 0.0017176 | 0.0 | 0.61 Comm | 0.0097075 | 0.0097075 | 0.0097075 | 0.0 | 3.42 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.15 Other | | 0.03262 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5417 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5417 -389.36421 -389.36421 9.1657996 3.3355267 3.8343645 20.327508 -389.36421 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5417 -389.36421 -389.36421 9.1657996 3.3355267 3.8343645 20.327508 -389.36421 0 5500 -389.36422 -389.36422 -0.067709637 -0.23545226 0.099454146 -0.067130801 -389.36422 0 5600 -389.36422 -389.36422 -0.25168704 -0.27859242 -0.127645 -0.34882369 -389.36422 0 5700 -389.36422 -389.36422 -0.015549737 -0.0079086195 0.037814961 -0.076555553 -389.36422 0 5800 -389.36422 -389.36422 -0.001028351 -0.002272948 -0.00041049472 -0.00040161024 -389.36422 0 5900 -389.36422 -389.36422 7.4112133e-06 -1.8973273e-05 4.5783649e-05 -4.5767357e-06 -389.36422 0 6000 -389.36422 -389.36422 3.8925432e-09 1.0787807e-08 -1.0398968e-08 1.1288791e-08 -389.36422 0 6100 -389.36422 -389.36422 -1.6825957e-09 -5.520419e-09 1.5562442e-09 -1.0836122e-09 -389.36422 0 6175 -389.36422 -389.36422 -1.7816164e-11 -2.9631672e-10 -8.5433384e-10 1.0972021e-09 -389.36422 0 Loop time of 0.497171 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364214321 -389.364216986 -389.364216986 Force two-norm initial, final = 0.02498 2.03959e-12 Force max component initial, final = 0.0241207 1.30193e-12 Final line search alpha, max atom move = 1 1.30193e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42212 | 0.42212 | 0.42212 | 0.0 | 84.90 Neigh | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.29 Comm | 0.016579 | 0.016579 | 0.016579 | 0.0 | 3.33 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.15 Other | | 0.05614 | | | 11.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6175 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6175 -389.36426 -389.36426 9.5191255 4.0200849 3.8412625 20.696029 -389.36426 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6175 -389.36426 -389.36426 9.5191255 4.0200849 3.8412625 20.696029 -389.36426 0 6200 -389.36427 -389.36427 0.20081816 0.43616385 0.085655315 0.080635326 -389.36427 0 6300 -389.36427 -389.36427 0.0015206971 0.0002836863 -0.0016438521 0.0059222571 -389.36427 0 6323 -389.36427 -389.36427 -0.00053520331 -0.0011697347 -8.3295882e-05 -0.00035257935 -389.36427 0 Loop time of 0.107646 on 1 procs for 148 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364264482 -389.364267236 -389.364267236 Force two-norm initial, final = 0.0255481 8.0122e-06 Force max component initial, final = 0.0245584 1.59409e-06 Final line search alpha, max atom move = 1 1.59409e-06 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090516 | 0.090516 | 0.090516 | 0.0 | 84.09 Neigh | 0.0011849 | 0.0011849 | 0.0011849 | 0.0 | 1.10 Comm | 0.0035715 | 0.0035715 | 0.0035715 | 0.0 | 3.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.15 Other | | 0.01218 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6323 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6323 -389.36423 -389.36423 -4.8145468 -2.0782564 -1.9359171 -10.429467 -389.36423 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6323 -389.36423 -389.36423 -4.8145468 -2.0782564 -1.9359171 -10.429467 -389.36423 0 6400 -389.36424 -389.36424 0.51919739 0.80352958 0.66750119 0.08656139 -389.36424 0 6500 -389.36424 -389.36424 0.0013895426 0.00062816517 0.00040014409 0.0031403187 -389.36424 0 6600 -389.36424 -389.36424 0.0010721029 0.00064933997 0.0017402978 0.0008266709 -389.36424 0 6650 -389.36424 -389.36424 6.634137e-05 3.6482059e-05 0.00022279079 -6.0248736e-05 -389.36424 0 Loop time of 0.229072 on 1 procs for 327 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364234681 -389.364235378 -389.364235378 Force two-norm initial, final = 0.0128866 2.8204e-07 Force max component initial, final = 0.0123761 2.6437e-07 Final line search alpha, max atom move = 1 2.6437e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19412 | 0.19412 | 0.19412 | 0.0 | 84.74 Neigh | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.27 Comm | 0.0076654 | 0.0076654 | 0.0076654 | 0.0 | 3.35 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.15 Other | | 0.02627 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6650 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6650 -389.36422 -389.36422 -4.7318581 -1.9157061 -1.9405295 -10.339339 -389.36422 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14638 ave 14638 max 14638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14638 Ave neighs/atom = 126.19 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6650 -389.36422 -389.36422 -4.7318581 -1.9157061 -1.9405295 -10.339339 -389.36422 0 6700 -389.36422 -389.36422 -0.21059306 -0.094539343 -0.24764326 -0.28959658 -389.36422 0 6800 -389.36422 -389.36422 -0.012088511 -0.011562155 -0.016421331 -0.0082820484 -389.36422 0 6900 -389.36422 -389.36422 -0.0024934974 -0.0026126346 -0.0035206988 -0.001347159 -389.36422 0 7000 -389.36422 -389.36422 -0.00024002078 -0.00017727594 -0.00021594184 -0.00032684456 -389.36422 0 7100 -389.36422 -389.36422 5.8251227e-09 3.5502176e-09 1.329506e-08 6.3009021e-10 -389.36422 0 7132 -389.36422 -389.36422 -1.2048019e-07 -1.3180751e-07 -1.6594752e-07 -6.3685541e-08 -389.36422 0 Loop time of 0.344106 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364216302 -389.364216986 -389.364216986 Force two-norm initial, final = 0.012748 2.63536e-10 Force max component initial, final = 0.012269 1.96916e-10 Final line search alpha, max atom move = 1 1.96916e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29164 | 0.29164 | 0.29164 | 0.0 | 84.75 Neigh | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.25 Comm | 0.011542 | 0.011542 | 0.011542 | 0.0 | 3.35 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.14 Other | | 0.03949 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7132 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7132 -389.36421 -389.36421 -4.6506736 -1.7532514 -1.9467155 -10.252054 -389.36421 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7132 -389.36421 -389.36421 -4.6506736 -1.7532514 -1.9467155 -10.252054 -389.36421 0 7200 -389.36421 -389.36421 -0.15631713 0.27080543 -0.38398934 -0.35576747 -389.36421 0 7300 -389.36421 -389.36421 -0.010990915 -0.025348652 -0.013251726 0.0056276342 -389.36421 0 7400 -389.36421 -389.36421 -0.0042344769 -0.0084362675 0.00040220378 -0.0046693669 -389.36421 0 7500 -389.36421 -389.36421 -2.0513818e-05 -1.8880172e-05 -2.5448219e-05 -1.7213062e-05 -389.36421 0 7519 -389.36421 -389.36421 0.00016072653 0.00017380058 0.00017152943 0.00013684957 -389.36421 0 Loop time of 0.269792 on 1 procs for 387 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364211573 -389.364212242 -389.364212242 Force two-norm initial, final = 0.0126152 3.9152e-07 Force max component initial, final = 0.0121653 2.06234e-07 Final line search alpha, max atom move = 1 2.06234e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22892 | 0.22892 | 0.22892 | 0.0 | 84.85 Neigh | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.23 Comm | 0.0090122 | 0.0090122 | 0.0090122 | 0.0 | 3.34 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.03 Modify | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.14 Other | | 0.03078 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7519 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7519 -389.36422 -389.36422 -4.5648888 -1.5836777 -1.9471951 -10.163794 -389.36422 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7519 -389.36422 -389.36422 -4.5648888 -1.5836777 -1.9471951 -10.163794 -389.36422 0 7600 -389.36422 -389.36422 -0.0052663925 0.033121004 -0.020444144 -0.028476037 -389.36422 0 7700 -389.36422 -389.36422 6.8213838e-06 1.782467e-05 1.0662772e-05 -8.0232904e-06 -389.36422 0 7800 -389.36422 -389.36422 2.1109156e-07 -4.3664625e-06 1.0048606e-06 3.9948766e-06 -389.36422 0 7900 -389.36422 -389.36422 -2.9517894e-08 -1.8508929e-08 -2.8276315e-08 -4.1768437e-08 -389.36422 0 7914 -389.36422 -389.36422 -2.2245104e-08 -8.0810661e-08 -3.0125635e-08 4.4200982e-08 -389.36422 0 Loop time of 0.272128 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364220674 -389.364221329 -389.364221329 Force two-norm initial, final = 0.0124812 1.17033e-10 Force max component initial, final = 0.0120605 9.58902e-11 Final line search alpha, max atom move = 1 9.58902e-11 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23062 | 0.23062 | 0.23062 | 0.0 | 84.75 Neigh | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.33 Comm | 0.0092173 | 0.0092173 | 0.0092173 | 0.0 | 3.39 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.15 Other | | 0.03089 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7914 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7914 -389.36421 -389.36421 2.2658455 0.77072447 0.96631039 5.0605017 -389.36421 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7914 -389.36421 -389.36421 2.2658455 0.77072447 0.96631039 5.0605017 -389.36421 0 8000 -389.36422 -389.36422 0.020176721 0.012840487 0.019045651 0.028644025 -389.36422 0 8100 -389.36422 -389.36422 3.1265697e-06 -1.329695e-05 3.5589949e-05 -1.291329e-05 -389.36422 0 8200 -389.36422 -389.36422 4.2047128e-07 4.4812487e-07 3.8266787e-07 4.3062111e-07 -389.36422 0 8300 -389.36422 -389.36422 -2.3951097e-09 1.559254e-09 -1.7309795e-09 -7.0136035e-09 -389.36422 0 8400 -389.36422 -389.36422 -1.006215e-08 1.0256006e-08 -1.8751946e-09 -3.8567261e-08 -389.36422 0 8452 -389.36422 -389.36422 -1.2134566e-09 -3.8107342e-10 -9.8405701e-10 -2.2752393e-09 -389.36422 0 Loop time of 0.380494 on 1 procs for 538 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364214884 -389.364215046 -389.364215046 Force two-norm initial, final = 0.00621039 3.65956e-12 Force max component initial, final = 0.00600481 2.6998e-12 Final line search alpha, max atom move = 1 2.6998e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32318 | 0.32318 | 0.32318 | 0.0 | 84.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 3.30 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.14 Other | | 0.04408 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8452 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8452 -389.36421 -389.36421 2.2922507 0.81884061 0.97181818 5.0860932 -389.36421 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8452 -389.36421 -389.36421 2.2922507 0.81884061 0.97181818 5.0860932 -389.36421 0 8500 -389.36421 -389.36421 -0.00045262579 0.0083195099 -0.015217915 0.0055405274 -389.36421 0 8600 -389.36421 -389.36421 0.00091334469 0.00092970978 0.00091528448 0.0008950398 -389.36421 0 8700 -389.36421 -389.36421 -3.3985276e-05 -4.2337858e-05 -3.8497669e-05 -2.11203e-05 -389.36421 0 8722 -389.36421 -389.36421 -4.3043104e-08 5.9408013e-06 1.3260851e-05 -1.9330782e-05 -389.36421 0 Loop time of 0.174668 on 1 procs for 270 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364212078 -389.364212242 -389.364212242 Force two-norm initial, final = 0.00624996 2.87787e-08 Force max component initial, final = 0.0060352 2.2938e-08 Final line search alpha, max atom move = 1 2.2938e-08 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14899 | 0.14899 | 0.14899 | 0.0 | 85.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057921 | 0.0057921 | 0.0057921 | 0.0 | 3.32 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.05 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.15 Other | | 0.01955 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8722 -389.36421 -389.36421 2.3121533 0.85965306 0.96997171 5.1068352 -389.36421 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8722 -389.36421 -389.36421 2.3121533 0.85965306 0.96997171 5.1068352 -389.36421 0 8800 -389.36421 -389.36421 -0.0036575309 -0.0015509659 0.016395248 -0.025816875 -389.36421 0 8900 -389.36421 -389.36421 -0.02468611 -0.02945248 -0.025034874 -0.019570975 -389.36421 0 9000 -389.36421 -389.36421 -7.994799e-05 0.00058570325 -0.0011920748 0.00036652757 -389.36421 0 9100 -389.36421 -389.36421 -7.0059906e-05 -7.6294084e-05 -7.4815901e-05 -5.9069733e-05 -389.36421 0 9178 -389.36421 -389.36421 -9.7514482e-09 -5.3163264e-07 6.4620946e-07 -1.4383117e-07 -389.36421 0 Loop time of 0.280399 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364212731 -389.364212897 -389.364212897 Force two-norm initial, final = 0.0062813 1.01651e-09 Force max component initial, final = 0.00605984 7.66806e-10 Final line search alpha, max atom move = 1 7.66806e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23984 | 0.23984 | 0.23984 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093293 | 0.0093293 | 0.0093293 | 0.0 | 3.33 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.14 Other | | 0.03074 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9178 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9178 -389.36421 -389.36421 -1.1593446 -0.43407916 -0.48580307 -2.5581516 -389.36421 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9178 -389.36421 -389.36421 -1.1593446 -0.43407916 -0.48580307 -2.5581516 -389.36421 0 9200 -389.36421 -389.36421 -0.14149058 -0.3995004 0.037751758 -0.062723112 -389.36421 0 9300 -389.36421 -389.36421 -0.0038653242 -0.0023978783 -0.0055732657 -0.0036248285 -389.36421 0 9400 -389.36421 -389.36421 -0.00025659309 -0.00060403326 -0.00038419595 0.00021844993 -389.36421 0 9500 -389.36421 -389.36421 -2.8466094e-06 -7.8507443e-06 1.2248123e-05 -1.2937207e-05 -389.36421 0 9600 -389.36421 -389.36421 -8.5538263e-08 -2.7035472e-07 1.9934134e-07 -1.8560142e-07 -389.36421 0 9700 -389.36421 -389.36421 -2.9179682e-11 8.2225479e-09 -2.5167973e-09 -5.7932897e-09 -389.36421 0 9719 -389.36421 -389.36421 -1.5621222e-09 -2.862233e-09 -4.3313993e-09 2.5072657e-09 -389.36421 0 Loop time of 0.371491 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364212097 -389.364212139 -389.364212139 Force two-norm initial, final = 0.00314715 9.03122e-12 Force max component initial, final = 0.00303555 5.1397e-12 Final line search alpha, max atom move = 1 5.1397e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31622 | 0.31622 | 0.31622 | 0.0 | 85.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012395 | 0.012395 | 0.012395 | 0.0 | 3.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.15 Other | | 0.04221 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9719 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9719 -389.36421 -389.36421 -1.1543648 -0.42389613 -0.48626087 -2.5529375 -389.36421 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9719 -389.36421 -389.36421 -1.1543648 -0.42389613 -0.48626087 -2.5529375 -389.36421 0 9800 -389.36421 -389.36421 0.0013857367 -0.003315936 0.0022172605 0.0052558855 -389.36421 0 9900 -389.36421 -389.36421 0.0013683704 0.00036079186 0.0041914669 -0.00044714771 -389.36421 0 10000 -389.36421 -389.36421 6.7451718e-06 9.7925696e-06 8.499074e-06 1.9438718e-06 -389.36421 0 10100 -389.36421 -389.36421 3.1299257e-08 -9.2867611e-07 7.1985359e-07 3.0272029e-07 -389.36421 0 10200 -389.36421 -389.36421 1.5477058e-08 1.8093516e-08 1.3538686e-08 1.479897e-08 -389.36421 0 10266 -389.36421 -389.36421 -7.9467271e-09 3.805196e-09 -2.149665e-08 -6.1487268e-09 -389.36421 0 Loop time of 0.379325 on 1 procs for 547 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364212201 -389.364212242 -389.364212242 Force two-norm initial, final = 0.00313925 2.83081e-11 Force max component initial, final = 0.00302936 2.55082e-11 Final line search alpha, max atom move = 1 2.55082e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32257 | 0.32257 | 0.32257 | 0.0 | 85.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012695 | 0.012695 | 0.012695 | 0.0 | 3.35 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.14 Other | | 0.04342 | | | 11.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10266 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10266 -389.36421 -389.36421 0.57636444 0.21088278 0.24292392 1.2752866 -389.36421 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10266 -389.36421 -389.36421 0.57636444 0.21088278 0.24292392 1.2752866 -389.36421 0 10300 -389.36421 -389.36421 0.011966007 0.010223213 0.011982528 0.01369228 -389.36421 0 10400 -389.36421 -389.36421 0.00013971516 0.00012389994 0.00042058165 -0.00012533612 -389.36421 0 10433 -389.36421 -389.36421 -1.290234e-06 -2.02864e-05 5.8116644e-06 1.0604034e-05 -389.36421 0 Loop time of 0.216115 on 1 procs for 167 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364212072 -389.364212083 -389.364212083 Force two-norm initial, final = 0.001568 3.10591e-08 Force max component initial, final = 0.00151327 2.40721e-08 Final line search alpha, max atom move = 1 2.40721e-08 Iterations, force evaluations = 167 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18668 | 0.18668 | 0.18668 | 0.0 | 86.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044019 | 0.0044019 | 0.0044019 | 0.0 | 2.04 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.09 Other | | 0.0248 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10433 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10433 -389.36421 -389.36421 0.57761029 0.21341062 0.24281662 1.2766036 -389.36421 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10433 -389.36421 -389.36421 0.57761029 0.21341062 0.24281662 1.2766036 -389.36421 0 10500 -389.36421 -389.36421 -0.00080810439 -0.003632503 -0.0001967424 0.0014049323 -389.36421 0 10600 -389.36421 -389.36421 -0.00017060621 -0.00016781139 -0.00023895335 -0.00010505389 -389.36421 0 10700 -389.36421 -389.36421 -1.6410236e-07 -7.1728081e-07 7.9668509e-08 1.4530522e-07 -389.36421 0 10800 -389.36421 -389.36421 9.2638493e-09 7.5324864e-09 1.0974882e-08 9.2841796e-09 -389.36421 0 10855 -389.36421 -389.36421 4.4783215e-09 1.0866376e-09 9.1719402e-09 3.1763868e-09 -389.36421 0 Loop time of 0.35149 on 1 procs for 422 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364212128 -389.364212139 -389.364212139 Force two-norm initial, final = 0.00156999 1.32516e-11 Force max component initial, final = 0.00151484 1.08836e-11 Final line search alpha, max atom move = 1 1.08836e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30516 | 0.30516 | 0.30516 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097032 | 0.0097032 | 0.0097032 | 0.0 | 2.76 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.12 Other | | 0.03613 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10855 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10855 -389.36421 -389.36421 -0.28901048 -0.1069816 -0.12145723 -0.63859261 -389.36421 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10855 -389.36421 -389.36421 -0.28901048 -0.1069816 -0.12145723 -0.63859261 -389.36421 0 10900 -389.36421 -389.36421 0.00088075271 0.0025992024 0.00067317102 -0.00063011524 -389.36421 0 11000 -389.36421 -389.36421 0.00069216066 0.00026623078 0.00094984745 0.00086040374 -389.36421 0 11100 -389.36421 -389.36421 6.4932586e-07 3.817228e-08 6.7960828e-07 1.230197e-06 -389.36421 0 11200 -389.36421 -389.36421 1.8791721e-08 2.5475261e-08 3.6025406e-09 2.7297361e-08 -389.36421 0 11250 -389.36421 -389.36421 -5.1653667e-10 -3.5768271e-09 -4.2523648e-09 6.2795818e-09 -389.36421 0 Loop time of 0.495032 on 1 procs for 395 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364212081 -389.364212084 -389.364212084 Force two-norm initial, final = 0.000785395 1.10882e-11 Force max component initial, final = 0.000757764 7.45146e-12 Final line search alpha, max atom move = 1 7.45146e-12 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41454 | 0.41454 | 0.41454 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 2.50 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.08 Other | | 0.06763 | | | 13.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11250 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11250 -389.36421 -389.36421 -0.28869842 -0.10634486 -0.12148523 -0.63826516 -389.36421 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11250 -389.36421 -389.36421 -0.28869842 -0.10634486 -0.12148523 -0.63826516 -389.36421 0 11300 -389.36421 -389.36421 -0.011257144 -0.0051079005 0.0021079045 -0.030771436 -389.36421 0 11400 -389.36421 -389.36421 -4.086611e-05 -6.8707493e-05 -4.4257075e-05 -9.6337625e-06 -389.36421 0 11500 -389.36421 -389.36421 -6.8826898e-06 -5.2242761e-06 -1.1687367e-05 -3.7364264e-06 -389.36421 0 11580 -389.36421 -389.36421 3.0529458e-09 1.8418757e-09 5.7987864e-09 1.5181754e-09 -389.36421 0 Loop time of 0.430298 on 1 procs for 330 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36421208 -389.364212083 -389.364212083 Force two-norm initial, final = 0.0007849 5.01091e-11 Force max component initial, final = 0.000757375 1.06893e-11 Final line search alpha, max atom move = 1 1.06893e-11 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38601 | 0.38601 | 0.38601 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069275 | 0.0069275 | 0.0069275 | 0.0 | 1.61 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.09 Other | | 0.03691 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14670 Ave neighs/atom = 126.466 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:09 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 0 0) to (4.93699 2.85037 134.985) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.58265 5.70075 6.98196 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 2 1 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.355 | 4.355 | 4.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.19947 -388.19947 3145.5494 169.68978 169.68978 9097.2687 -388.19947 0 100 -389.16333 -389.16333 -59.499801 -56.68404 -56.684276 -65.131086 -389.16333 0 200 -389.20486 -389.20486 412.56259 275.90155 452.98437 508.80183 -389.20486 0 300 -389.20542 -389.20542 6.4382689 16.703496 3.218111 -0.60680075 -389.20542 0 400 -389.20579 -389.20579 5.2368014 12.464438 11.728724 -8.4827584 -389.20579 0 500 -389.20598 -389.20598 12.288979 8.741373 22.743859 5.3817045 -389.20598 0 600 -389.20607 -389.20607 -0.51103084 -0.92082805 -3.1017965 2.4895321 -389.20607 0 700 -389.20616 -389.20616 -0.81634007 -0.7193422 -0.68408888 -1.0455891 -389.20616 0 800 -389.20616 -389.20616 0.73333184 1.1319885 0.22327777 0.84472929 -389.20616 0 900 -389.20616 -389.20616 0.15260157 0.12583986 0.19858393 0.13338092 -389.20616 0 1000 -389.20616 -389.20616 0.13911884 0.13491782 0.15115443 0.13128427 -389.20616 0 1100 -389.20616 -389.20616 -0.0016141629 0.0059553364 -0.00884441 -0.001953415 -389.20616 0 1200 -389.20616 -389.20616 -4.117015e-05 0.00040462348 -0.0012259605 0.0006978266 -389.20616 0 1300 -389.20616 -389.20616 -1.7807551e-06 3.6153967e-05 -4.0429871e-06 -3.7453246e-05 -389.20616 0 1400 -389.20616 -389.20616 -6.1965025e-08 2.9438099e-07 -1.0120337e-06 5.3175766e-07 -389.20616 0 1500 -389.20616 -389.20616 -2.4397638e-07 -3.2521993e-07 -2.176928e-07 -1.8901642e-07 -389.20616 0 1600 -389.20616 -389.20616 -9.7963115e-10 -4.6510951e-10 -8.8573679e-10 -1.5880472e-09 -389.20616 0 1700 -389.20616 -389.20616 7.8998337e-10 1.5790917e-09 -2.1920697e-09 2.9829281e-09 -389.20616 0 1751 -389.20616 -389.20616 -1.0299368e-09 1.4500836e-09 -3.6771686e-10 -4.1721773e-09 -389.20616 0 Loop time of 1.55189 on 1 procs for 1751 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.199470773 -389.206159794 -389.206159794 Force two-norm initial, final = 11.7474 5.44177e-12 Force max component initial, final = 10.7857 4.94086e-12 Final line search alpha, max atom move = 1 4.94086e-12 Iterations, force evaluations = 1751 3501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 68.92 Neigh | 0.27458 | 0.27458 | 0.27458 | 0.0 | 17.69 Comm | 0.067143 | 0.067143 | 0.067143 | 0.0 | 4.33 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1403 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14663 ave 14663 max 14663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14663 Ave neighs/atom = 126.405 Neighbor list builds = 468 Dangerous builds = 304 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751 -388.94168 -388.94168 -1564.9806 -1327.1229 -1283.423 -2084.3958 -388.94168 0 1800 -389.49863 -389.49863 -149.07005 -92.255497 -79.303504 -275.65115 -389.49863 0 1900 -389.54209 -389.54209 105.5604 32.026435 -58.845094 343.49986 -389.54209 0 2000 -389.5592 -389.5592 154.7871 171.21877 23.682568 269.45997 -389.5592 0 2100 -389.57021 -389.57021 81.357708 130.34048 143.72597 -29.99333 -389.57021 0 2200 -389.5802 -389.5802 25.183217 98.279768 4.86735 -27.597468 -389.5802 0 2300 -389.58174 -389.58174 28.780361 19.726949 -10.462163 77.076295 -389.58174 0 2400 -389.58225 -389.58225 8.3415259 17.167034 13.4717 -5.6141566 -389.58225 0 2500 -389.5824 -389.5824 -3.3166258 -6.603815 -10.097591 6.7515283 -389.5824 0 2600 -389.58249 -389.58249 3.4095781 0.73824432 3.9064443 5.5840458 -389.58249 0 2700 -389.5825 -389.5825 1.7126133 1.9043558 3.9679114 -0.7344272 -389.5825 0 2800 -389.5825 -389.5825 3.0186068 0.5799686 7.5272642 0.94858772 -389.5825 0 2900 -389.58251 -389.58251 1.2196205 1.2124066 1.1980721 1.2483828 -389.58251 0 3000 -389.58251 -389.58251 -0.0223458 -0.28485627 0.36130694 -0.14348807 -389.58251 0 3100 -389.58251 -389.58251 -0.0051275906 -0.0044472801 -0.0018055379 -0.0091299537 -389.58251 0 3200 -389.58251 -389.58251 -9.9969517e-05 -0.0004926815 0.00013123083 6.1542123e-05 -389.58251 0 3281 -389.58251 -389.58251 0.0087963836 0.010357231 0.0081585844 0.0078733356 -389.58251 0 Loop time of 1.81781 on 1 procs for 1530 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 = -388.941676157 -389.582513498 -389.582513498 Force two-norm initial, final = 3.45654 1.82668e-05 Force max component initial, final = 2.48586 1.22853e-05 Final line search alpha, max atom move = 1 1.22853e-05 Iterations, force evaluations = 1530 3058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.308 | 1.308 | 1.308 | 0.0 | 71.95 Neigh | 0.28127 | 0.28127 | 0.28127 | 0.0 | 15.47 Comm | 0.067009 | 0.067009 | 0.067009 | 0.0 | 3.69 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1613 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3425 ave 3425 max 3425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14760 Ave neighs/atom = 127.241 Neighbor list builds = 601 Dangerous builds = 366 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3281 -389.37732 -389.37732 538.96203 -95.108695 -95.787914 1807.7827 -389.37732 0 3300 -389.40002 -389.40002 4.8239585 36.246132 35.524339 -57.298596 -389.40002 0 3400 -389.40896 -389.40896 60.004021 124.25961 0.22504727 55.527404 -389.40896 0 3500 -389.4094 -389.4094 20.017982 12.875443 38.346669 8.831834 -389.4094 0 3600 -389.40966 -389.40966 14.500891 -1.358932 26.418767 18.442838 -389.40966 0 3700 -389.40987 -389.40987 6.8619814 13.315613 -0.36911302 7.6394444 -389.40987 0 3800 -389.40988 -389.40988 2.9181285 1.7239102 -0.77339331 7.8038685 -389.40988 0 3900 -389.40989 -389.40989 1.5200024 1.0252845 3.6255672 -0.090844482 -389.40989 0 4000 -389.4099 -389.4099 -1.1168443 -1.1086962 -1.1932654 -1.0485713 -389.4099 0 4100 -389.4099 -389.4099 -0.2893761 -1.1437205 -0.39192099 0.66751315 -389.4099 0 4200 -389.4099 -389.4099 -0.23382348 0.65409651 -0.94360637 -0.41196057 -389.4099 0 4300 -389.4099 -389.4099 -0.58763381 -0.80996992 -0.7487349 -0.20419662 -389.4099 0 4400 -389.4099 -389.4099 0.0018861976 0.016666132 -0.011458116 0.00045057702 -389.4099 0 4476 -389.4099 -389.4099 6.1964007e-05 0.0020462997 -0.0018238289 -3.6578722e-05 -389.4099 0 Loop time of 1.01865 on 1 procs for 1195 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377322259 -389.409902572 -389.409902572 Force two-norm initial, final = 2.16338 3.27416e-06 Force max component initial, final = 2.1446 2.43338e-06 Final line search alpha, max atom move = 1 2.43338e-06 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72147 | 0.72147 | 0.72147 | 0.0 | 70.83 Neigh | 0.17566 | 0.17566 | 0.17566 | 0.0 | 17.24 Comm | 0.034448 | 0.034448 | 0.034448 | 0.0 | 3.38 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.11 Other | | 0.08576 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3418 ave 3418 max 3418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14686 Ave neighs/atom = 126.603 Neighbor list builds = 323 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4476 -389.30304 -389.30304 -548.33667 -588.77648 -314.06424 -742.16931 -389.30304 0 4500 -389.30971 -389.30971 -101.62275 -67.053952 -99.20017 -138.61413 -389.30971 0 4600 -389.31077 -389.31077 4.3668194 6.1467273 4.8953677 2.0583631 -389.31077 0 4700 -389.31079 -389.31079 -1.6352764 -1.3687978 -0.41463816 -3.1223934 -389.31079 0 4800 -389.3108 -389.3108 -0.77569222 -0.18644155 -1.2073638 -0.9332713 -389.3108 0 4900 -389.3108 -389.3108 0.65354365 0.93999412 0.40014669 0.62049014 -389.3108 0 5000 -389.3108 -389.3108 0.2713613 0.45850468 0.27426934 0.081309883 -389.3108 0 5100 -389.3108 -389.3108 0.057825474 -0.043791177 -0.025714391 0.24298199 -389.3108 0 5200 -389.3108 -389.3108 0.00039654752 -0.0063210851 -0.0049990782 0.012509806 -389.3108 0 5300 -389.3108 -389.3108 6.0227128e-05 7.1312684e-05 6.0164986e-05 4.9203715e-05 -389.3108 0 5400 -389.3108 -389.3108 4.553887e-08 5.0817524e-07 -1.1555846e-06 7.8402593e-07 -389.3108 0 5474 -389.3108 -389.3108 -2.9625257e-08 -1.0582616e-07 6.8140788e-09 1.0136315e-08 -389.3108 0 Loop time of 0.727524 on 1 procs for 998 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303039922 -389.310796438 -389.310796438 Force two-norm initial, final = 1.20351 1.34962e-10 Force max component initial, final = 0.881714 1.25673e-10 Final line search alpha, max atom move = 1 1.25673e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59966 | 0.59966 | 0.59966 | 0.0 | 82.43 Neigh | 0.030149 | 0.030149 | 0.030149 | 0.0 | 4.14 Comm | 0.023847 | 0.023847 | 0.023847 | 0.0 | 3.28 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.12 Other | | 0.07279 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14636 ave 14636 max 14636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14636 Ave neighs/atom = 126.172 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5474 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5474 -389.31078 -389.31078 -2.0116879 -6.2519037 1.5771208 -1.3602809 -389.31078 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5474 -389.31078 -389.31078 -2.0116879 -6.2519037 1.5771208 -1.3602809 -389.31078 0 5500 -389.31078 -389.31078 -0.015113337 0.28218982 -0.19650228 -0.13102756 -389.31078 0 5600 -389.31078 -389.31078 -0.0033163063 0.022546398 -0.025729203 -0.0067661133 -389.31078 0 5700 -389.31078 -389.31078 -0.0048280945 -0.0055798801 -0.0058368213 -0.0030675819 -389.31078 0 5800 -389.31078 -389.31078 -0.0021787096 -0.00076425109 -0.0046599703 -0.0011119073 -389.31078 0 5900 -389.31078 -389.31078 -2.8666811e-06 -2.7982838e-07 -5.8302936e-06 -2.4899214e-06 -389.31078 0 6000 -389.31078 -389.31078 -2.0148066e-10 2.8242664e-09 -1.5888679e-09 -1.8398405e-09 -389.31078 0 6100 -389.31078 -389.31078 3.450601e-09 5.0607598e-09 -7.5426826e-10 6.0453114e-09 -389.31078 0 6128 -389.31078 -389.31078 6.618914e-09 7.7804177e-09 2.3097339e-09 9.7665903e-09 -389.31078 0 Loop time of 0.434056 on 1 procs for 654 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310776338 -389.310776821 -389.310776821 Force two-norm initial, final = 0.00805829 2.03746e-11 Force max component initial, final = 0.00742111 1.15931e-11 Final line search alpha, max atom move = 1 1.15931e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37309 | 0.37309 | 0.37309 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013878 | 0.013878 | 0.013878 | 0.0 | 3.20 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.13 Other | | 0.04638 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6128 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6128 -389.31077 -389.31077 -1.8022066 -6.0359937 1.8469118 -1.2175379 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6128 -389.31077 -389.31077 -1.8022066 -6.0359937 1.8469118 -1.2175379 -389.31077 0 6200 -389.31077 -389.31077 0.013492346 0.011271656 0.0091441954 0.020061187 -389.31077 0 6284 -389.31077 -389.31077 1.8032449e-05 7.4689844e-05 -6.8040263e-05 4.7447766e-05 -389.31077 0 Loop time of 0.102228 on 1 procs for 156 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310768979 -389.310769461 -389.310769461 Force two-norm initial, final = 0.00787391 3.55016e-07 Force max component initial, final = 0.0071648 1.06141e-07 Final line search alpha, max atom move = 1 1.06141e-07 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087312 | 0.087312 | 0.087312 | 0.0 | 85.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034442 | 0.0034442 | 0.0034442 | 0.0 | 3.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.16 Other | | 0.01129 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6284 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6284 -389.31078 -389.31078 -1.6148261 -5.8505284 2.1169595 -1.1109092 -389.31078 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6284 -389.31078 -389.31078 -1.6148261 -5.8505284 2.1169595 -1.1109092 -389.31078 0 6300 -389.31078 -389.31078 -0.082678114 -0.11876898 -0.050963275 -0.078302082 -389.31078 0 6400 -389.31078 -389.31078 -0.0015486408 -0.0021968914 -0.0022294939 -0.0002195372 -389.31078 0 6427 -389.31078 -389.31078 -0.00010072348 -0.00015541161 0.001233401 -0.0013801599 -389.31078 0 Loop time of 0.0904651 on 1 procs for 143 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310775434 -389.310775917 -389.310775917 Force two-norm initial, final = 0.00775187 2.47682e-06 Force max component initial, final = 0.00694463 1.63826e-06 Final line search alpha, max atom move = 1 1.63826e-06 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077178 | 0.077178 | 0.077178 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030062 | 0.0030062 | 0.0030062 | 0.0 | 3.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.04 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.14 Other | | 0.01011 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6427 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6427 -389.31077 -389.31077 0.78480251 2.9050694 -1.0911427 0.54048086 -389.31077 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6427 -389.31077 -389.31077 0.78480251 2.9050694 -1.0911427 0.54048086 -389.31077 0 6500 -389.31077 -389.31077 -0.00037502538 -0.0010619813 0.00060395477 -0.0006670496 -389.31077 0 6600 -389.31077 -389.31077 -1.7457346e-06 2.9328171e-06 -1.6839302e-05 8.669281e-06 -389.31077 0 6700 -389.31077 -389.31077 -9.066689e-08 1.4788048e-06 -8.3482381e-07 -9.1598165e-07 -389.31077 0 6766 -389.31077 -389.31077 1.8853792e-08 2.3793966e-08 1.972513e-08 1.3042278e-08 -389.31077 0 Loop time of 0.208231 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310770735 -389.310770856 -389.310770856 Force two-norm initial, final = 0.00386473 5.70741e-11 Force max component initial, final = 0.00344833 2.82435e-11 Final line search alpha, max atom move = 1 2.82435e-11 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17812 | 0.17812 | 0.17812 | 0.0 | 85.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006902 | 0.006902 | 0.006902 | 0.0 | 3.31 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.03 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.14 Other | | 0.02287 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6766 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6766 -389.31077 -389.31077 0.83052809 2.9499903 -1.0249443 0.56653831 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6766 -389.31077 -389.31077 0.83052809 2.9499903 -1.0249443 0.56653831 -389.31077 0 6800 -389.31077 -389.31077 0.012984679 0.03309748 0.15195119 -0.14609463 -389.31077 0 6900 -389.31077 -389.31077 0.00049354194 0.00061765921 0.00044273655 0.00042023006 -389.31077 0 7000 -389.31077 -389.31077 2.6730474e-07 7.1918537e-08 3.1423994e-07 4.1575575e-07 -389.31077 0 7100 -389.31077 -389.31077 -2.9702629e-08 -2.8514498e-08 9.6801112e-08 -1.573945e-07 -389.31077 0 7149 -389.31077 -389.31077 -7.0091439e-09 -7.106656e-09 -4.1126707e-09 -9.8081051e-09 -389.31077 0 Loop time of 0.250624 on 1 procs for 383 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31076934 -389.310769461 -389.310769461 Force two-norm initial, final = 0.0038915 2.27206e-11 Force max component initial, final = 0.00350166 1.16423e-11 Final line search alpha, max atom move = 1 1.16423e-11 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21354 | 0.21354 | 0.21354 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083897 | 0.0083897 | 0.0083897 | 0.0 | 3.35 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.03 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.14 Other | | 0.02826 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7149 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7149 -389.31077 -389.31077 0.87619493 2.9947066 -0.95739755 0.59127574 -389.31077 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7149 -389.31077 -389.31077 0.87619493 2.9947066 -0.95739755 0.59127574 -389.31077 0 7200 -389.31077 -389.31077 -0.0017615523 0.0081607724 -0.050129952 0.036684522 -389.31077 0 7300 -389.31077 -389.31077 -2.7631089e-05 -0.00045496766 0.00022417461 0.00014789978 -389.31077 0 7400 -389.31077 -389.31077 -1.8991748e-07 4.6181104e-08 -2.2393909e-06 1.6234574e-06 -389.31077 0 7500 -389.31077 -389.31077 -5.4174756e-09 -1.2215545e-08 4.4308927e-09 -8.4677741e-09 -389.31077 0 7600 -389.31077 -389.31077 -2.6790587e-09 -6.8847686e-09 -4.2357869e-11 -1.1100497e-09 -389.31077 0 7621 -389.31077 -389.31077 2.9908108e-09 3.4504009e-09 3.3475226e-09 2.174509e-09 -389.31077 0 Loop time of 0.32958 on 1 procs for 472 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310771399 -389.310771519 -389.310771519 Force two-norm initial, final = 0.00391974 7.51369e-12 Force max component initial, final = 0.00355474 4.09564e-12 Final line search alpha, max atom move = 1 4.09564e-12 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26996 | 0.26996 | 0.26996 | 0.0 | 81.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022856 | 0.022856 | 0.022856 | 0.0 | 6.93 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.03 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.15 Other | | 0.03618 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7621 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7621 -389.31077 -389.31077 -0.44373913 -1.5023576 0.4702012 -0.29906103 -389.31077 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7621 -389.31077 -389.31077 -0.44373913 -1.5023576 0.4702012 -0.29906103 -389.31077 0 7700 -389.31077 -389.31077 -0.013650555 -0.014976343 -0.012621079 -0.013354243 -389.31077 0 7800 -389.31077 -389.31077 -1.0287064e-05 1.1609131e-05 -7.5400731e-05 3.2930408e-05 -389.31077 0 7815 -389.31077 -389.31077 4.8415366e-05 4.0627374e-05 7.1224006e-05 3.3394718e-05 -389.31077 0 Loop time of 0.16793 on 1 procs for 194 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310770041 -389.310770072 -389.310770072 Force two-norm initial, final = 0.00196301 1.05361e-07 Force max component initial, final = 0.00178331 8.45434e-08 Final line search alpha, max atom move = 1 8.45434e-08 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13133 | 0.13133 | 0.13133 | 0.0 | 78.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004596 | 0.004596 | 0.004596 | 0.0 | 2.74 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.11 Other | | 0.03178 | | | 18.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7815 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7815 -389.31077 -389.31077 -0.43228771 -1.4911657 0.4871743 -0.29287171 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7815 -389.31077 -389.31077 -0.43228771 -1.4911657 0.4871743 -0.29287171 -389.31077 0 7884 -389.31077 -389.31077 -0.0042396603 -0.0037500106 -0.0047986753 -0.0041702951 -389.31077 0 Loop time of 0.0496922 on 1 procs for 69 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310769431 -389.310769461 -389.310769461 Force two-norm initial, final = 0.00195566 9.49991e-06 Force max component initial, final = 0.00177003 5.69606e-06 Final line search alpha, max atom move = 1 5.69606e-06 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042385 | 0.042385 | 0.042385 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001632 | 0.001632 | 0.001632 | 0.0 | 3.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.14 Other | | 0.005605 | | | 11.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7884 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7884 -389.31077 -389.31077 -0.425144 -1.4837663 0.49919529 -0.29086095 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7884 -389.31077 -389.31077 -0.425144 -1.4837663 0.49919529 -0.29086095 -389.31077 0 7900 -389.31077 -389.31077 0.068188928 0.070405845 0.055174271 0.078986667 -389.31077 0 8000 -389.31077 -389.31077 0.00024533752 0.0003046783 -2.089085e-05 0.00045222509 -389.31077 0 8100 -389.31077 -389.31077 2.8447273e-06 5.3634281e-06 -8.7206548e-06 1.1891409e-05 -389.31077 0 8200 -389.31077 -389.31077 -6.5509592e-08 -3.9784045e-07 -7.8778574e-08 2.8009025e-07 -389.31077 0 8239 -389.31077 -389.31077 9.6778616e-10 -7.7083794e-09 2.1005361e-09 8.5112018e-09 -389.31077 0 Loop time of 0.228288 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310769683 -389.310769713 -389.310769713 Force two-norm initial, final = 0.00195166 1.46019e-11 Force max component initial, final = 0.00176124 1.01029e-11 Final line search alpha, max atom move = 1 1.01029e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1948 | 0.1948 | 0.1948 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075793 | 0.0075793 | 0.0075793 | 0.0 | 3.32 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.03 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.14 Other | | 0.02552 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8239 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8239 -389.31077 -389.31077 0.2090416 0.73875289 -0.25411751 0.14248941 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8239 -389.31077 -389.31077 0.2090416 0.73875289 -0.25411751 0.14248941 -389.31077 0 8300 -389.31077 -389.31077 9.2447216e-05 0.0052393582 -0.0036420618 -0.0013199547 -389.31077 0 8400 -389.31077 -389.31077 4.955559e-05 5.0301111e-05 5.4499568e-05 4.386609e-05 -389.31077 0 8500 -389.31077 -389.31077 -4.0830285e-07 -4.8498435e-07 -6.3268631e-07 -1.072379e-07 -389.31077 0 8574 -389.31077 -389.31077 -9.4022254e-09 1.9457018e-09 -1.3161675e-08 -1.6990702e-08 -389.31077 0 Loop time of 0.196267 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31076947 -389.310769477 -389.310769477 Force two-norm initial, final = 0.000973586 3.35376e-11 Force max component initial, final = 0.000876905 2.01681e-11 Final line search alpha, max atom move = 1 2.01681e-11 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16841 | 0.16841 | 0.16841 | 0.0 | 85.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064511 | 0.0064511 | 0.0064511 | 0.0 | 3.29 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.13 Other | | 0.0211 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8574 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8574 -389.31077 -389.31077 0.21189534 0.74154971 -0.24989769 0.14403401 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8574 -389.31077 -389.31077 0.21189534 0.74154971 -0.24989769 0.14403401 -389.31077 0 8600 -389.31077 -389.31077 -0.0039243594 -0.062058587 0.042219097 0.0080664118 -389.31077 0 8700 -389.31077 -389.31077 -7.5614202e-05 -4.6362274e-05 -7.8891257e-05 -0.00010158908 -389.31077 0 8800 -389.31077 -389.31077 3.0246265e-07 6.0454071e-07 4.991963e-07 -1.9634905e-07 -389.31077 0 8900 -389.31077 -389.31077 1.7456721e-09 1.2934849e-09 2.3713074e-09 1.5722239e-09 -389.31077 0 9000 -389.31077 -389.31077 -2.3687192e-09 -2.8926487e-09 -1.7142042e-09 -2.4993048e-09 -389.31077 0 9100 -389.31077 -389.31077 3.3995189e-09 3.4712632e-09 4.9738239e-09 1.7534697e-09 -389.31077 0 9108 -389.31077 -389.31077 9.9787332e-10 3.0204926e-09 1.9409004e-09 -1.967773e-09 -389.31077 0 Loop time of 0.375402 on 1 procs for 534 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310769453 -389.310769461 -389.310769461 Force two-norm initial, final = 0.000975317 5.35014e-12 Force max component initial, final = 0.000880226 3.58535e-12 Final line search alpha, max atom move = 1 3.58535e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32607 | 0.32607 | 0.32607 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011189 | 0.011189 | 0.011189 | 0.0 | 2.98 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.12 Other | | 0.03758 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9108 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9108 -389.31077 -389.31077 0.21475177 0.74434684 -0.2456755 0.14558398 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9108 -389.31077 -389.31077 0.21475177 0.74434684 -0.2456755 0.14558398 -389.31077 0 9200 -389.31077 -389.31077 4.4619466e-05 -0.00031690829 0.0018891969 -0.0014384302 -389.31077 0 9300 -389.31077 -389.31077 7.7170044e-06 4.6364067e-06 5.41737e-06 1.3097237e-05 -389.31077 0 9305 -389.31077 -389.31077 -1.8422972e-06 -1.9459457e-06 -2.2013505e-06 -1.3795955e-06 -389.31077 0 Loop time of 0.13227 on 1 procs for 197 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310769652 -389.31076966 -389.31076966 Force two-norm initial, final = 0.000977085 5.1675e-09 Force max component initial, final = 0.000883546 2.61302e-09 Final line search alpha, max atom move = 1 2.61302e-09 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1127 | 0.1127 | 0.1127 | 0.0 | 85.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043907 | 0.0043907 | 0.0043907 | 0.0 | 3.32 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.03 Modify | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.14 Other | | 0.01495 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9305 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9305 -389.31077 -389.31077 -0.10773218 -0.37248962 0.12230458 -0.073011505 -389.31077 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9305 -389.31077 -389.31077 -0.10773218 -0.37248962 0.12230458 -0.073011505 -389.31077 0 9400 -389.31077 -389.31077 4.811995e-05 -0.00024565723 0.00021026909 0.00017974799 -389.31077 0 9500 -389.31077 -389.31077 -1.1782485e-08 1.4976303e-08 -2.0899361e-08 -2.9424398e-08 -389.31077 0 9557 -389.31077 -389.31077 -3.3558958e-09 -6.2934073e-09 -4.1947202e-09 4.2044007e-10 -389.31077 0 Loop time of 0.171053 on 1 procs for 252 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310769532 -389.310769534 -389.310769534 Force two-norm initial, final = 0.000488734 1.20689e-11 Force max component initial, final = 0.000442149 7.47033e-12 Final line search alpha, max atom move = 1 7.47033e-12 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13572 | 0.13572 | 0.13572 | 0.0 | 79.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052586 | 0.0052586 | 0.0052586 | 0.0 | 3.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.11 Other | | 0.02985 | | | 17.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9557 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9557 -389.31077 -389.31077 -0.10701411 -0.37178777 0.12336305 -0.072617613 -389.31077 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9557 -389.31077 -389.31077 -0.10701411 -0.37178777 0.12336305 -0.072617613 -389.31077 0 9600 -389.31077 -389.31077 -2.1180167e-06 0.00021099772 -8.9147818e-05 -0.00012820395 -389.31077 0 9700 -389.31077 -389.31077 7.7277889e-06 8.540369e-06 6.9861404e-06 7.6568573e-06 -389.31077 0 9800 -389.31077 -389.31077 -1.1437925e-07 -1.2274182e-07 -8.1619226e-08 -1.3877671e-07 -389.31077 0 9820 -389.31077 -389.31077 4.8724673e-09 -1.3329291e-08 9.8780021e-09 1.806869e-08 -389.31077 0 Loop time of 0.154207 on 1 procs for 263 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310769459 -389.310769461 -389.310769461 Force two-norm initial, final = 0.000488284 3.17274e-11 Force max component initial, final = 0.000441315 2.14477e-11 Final line search alpha, max atom move = 1 2.14477e-11 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13229 | 0.13229 | 0.13229 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00512 | 0.00512 | 0.00512 | 0.0 | 3.32 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.04 Modify | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.14 Other | | 0.01651 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9820 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9820 -389.31077 -389.31077 -0.10630041 -0.37108863 0.12441854 -0.072231134 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9820 -389.31077 -389.31077 -0.10630041 -0.37108863 0.12441854 -0.072231134 -389.31077 0 9900 -389.31077 -389.31077 0.0010947738 0.0011145972 0.0010344915 0.0011352327 -389.31077 0 9924 -389.31077 -389.31077 5.7549136e-06 -2.375004e-05 -3.5016326e-05 7.6031106e-05 -389.31077 0 Loop time of 0.0651531 on 1 procs for 104 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31076944 -389.310769442 -389.310769442 Force two-norm initial, final = 0.000487842 1.26253e-07 Force max component initial, final = 0.000440485 9.02496e-08 Final line search alpha, max atom move = 1 9.02496e-08 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055709 | 0.055709 | 0.055709 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021825 | 0.0021825 | 0.0021825 | 0.0 | 3.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.05 Modify | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.16 Other | | 0.007128 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9924 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9924 -389.31077 -389.31077 -0.10558107 -0.37041319 0.12543875 -0.071768768 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9924 -389.31077 -389.31077 -0.10558107 -0.37041319 0.12543875 -0.071768768 -389.31077 0 10000 -389.31077 -389.31077 0.0038423038 0.0025347305 0.0053010546 0.0036911263 -389.31077 0 10100 -389.31077 -389.31077 -9.5249479e-07 -7.9218909e-06 1.7561099e-05 -1.2496693e-05 -389.31077 0 10173 -389.31077 -389.31077 7.1723397e-08 6.5432287e-08 7.5544461e-08 7.4193443e-08 -389.31077 0 Loop time of 0.146114 on 1 procs for 249 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310769476 -389.310769477 -389.310769477 Force two-norm initial, final = 0.000487399 1.48004e-10 Force max component initial, final = 0.000439684 8.96719e-11 Final line search alpha, max atom move = 1 8.96719e-11 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12487 | 0.12487 | 0.12487 | 0.0 | 85.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048134 | 0.0048134 | 0.0048134 | 0.0 | 3.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.14 Other | | 0.01619 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10173 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10173 -389.31077 -389.31077 0.052705318 0.18511634 -0.062869361 0.035868969 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10173 -389.31077 -389.31077 0.052705318 0.18511634 -0.062869361 0.035868969 -389.31077 0 10200 -389.31077 -389.31077 -3.8656792e-05 0.0011910292 -0.0017493483 0.00044234875 -389.31077 0 10300 -389.31077 -389.31077 2.5473332e-08 -7.0317973e-07 2.6659123e-06 -1.8863125e-06 -389.31077 0 10400 -389.31077 -389.31077 -2.6498789e-08 7.6858044e-09 -1.1335751e-07 2.6175341e-08 -389.31077 0 10450 -389.31077 -389.31077 4.4856094e-09 -8.2999726e-10 3.3270448e-09 1.0959781e-08 -389.31077 0 Loop time of 0.163393 on 1 procs for 277 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310769452 -389.310769453 -389.310769453 Force two-norm initial, final = 0.000243657 1.88859e-11 Force max component initial, final = 0.000219735 1.30094e-11 Final line search alpha, max atom move = 1 1.30094e-11 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14017 | 0.14017 | 0.14017 | 0.0 | 85.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053244 | 0.0053244 | 0.0053244 | 0.0 | 3.26 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.03 Modify | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.13 Other | | 0.01764 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10450 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10450 -389.31077 -389.31077 0.05288363 0.18529108 -0.062605658 0.03596547 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10450 -389.31077 -389.31077 0.05288363 0.18529108 -0.062605658 0.03596547 -389.31077 0 10500 -389.31077 -389.31077 0.0017531984 0.0017056353 0.0015814888 0.0019724711 -389.31077 0 10600 -389.31077 -389.31077 2.8195142e-08 4.2036377e-06 6.2357866e-07 -4.7426309e-06 -389.31077 0 10700 -389.31077 -389.31077 -4.3887628e-09 -7.0545574e-09 1.3860749e-08 -1.997248e-08 -389.31077 0 Loop time of 0.166664 on 1 procs for 250 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310769441 -389.310769442 -389.310769442 Force two-norm initial, final = 0.000243766 3.02977e-11 Force max component initial, final = 0.000219942 2.37075e-11 Final line search alpha, max atom move = 1 2.37075e-11 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14206 | 0.14206 | 0.14206 | 0.0 | 85.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054755 | 0.0054755 | 0.0054755 | 0.0 | 3.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.03 Modify | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.14 Other | | 0.01884 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10700 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.355 | 3.355 | 3.355 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10700 -389.31077 -389.31077 0.053062012 0.18546586 -0.062341843 0.036062015 -389.31077 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.48 | 4.48 | 4.48 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10700 -389.31077 -389.31077 0.053062012 0.18546586 -0.062341843 0.036062015 -389.31077 0 10800 -389.31077 -389.31077 5.4429921e-06 5.3024655e-06 7.439671e-06 3.5868399e-06 -389.31077 0 10819 -389.31077 -389.31077 7.4153705e-05 5.3830878e-05 8.8635394e-05 7.9994844e-05 -389.31077 0 Loop time of 0.0792 on 1 procs for 119 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310769444 -389.310769445 -389.310769445 Force two-norm initial, final = 0.000243875 1.55693e-07 Force max component initial, final = 0.00022015 1.05211e-07 Final line search alpha, max atom move = 1 1.05211e-07 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.067655 | 0.067655 | 0.067655 | 0.0 | 85.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026164 | 0.0026164 | 0.0026164 | 0.0 | 3.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.15 Other | | 0.008789 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3415 ave 3415 max 3415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14644 ave 14644 max 14644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14644 Ave neighs/atom = 126.241 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08 Enter the extended ID of a KIM Model: Enter a chemical element: Enter an FCC lattice constant (meters): Enter a hydrostatic pressure consistent with the lattice constant above (bars): Info: Pressure specified as zero in input. Forgoing lattice constant calculation and proceeding with lattice constant specified. *********************************************************** COMPUTING GAMMA SURFACE ***********************************************************